Gaussian 09 GINC-KIMIK2029 CBGUSER 000154370 EM64L-G09RevD.01 1-Sep-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 226.4659999999999 0 1 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20751.inp" -scrdir="/scratch/" chk=000154370.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 000154370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 6 10 12 5 6 8 7 9 10 11 14 12 15 13 16 11 17 13 18 1.747 1.732 1.7216 1.4153 1.4042 1.4045 1.4045 1.4044 1.3951 1.3951 1.0882 1.3953 1.087 1.3952 1.0881 1.3918 1.0873 1.3917 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 2 2 6 7 7 10 3 3 8 9 9 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 7 9 9 4 10 10 11 14 14 12 15 15 13 16 16 6 11 11 10 17 17 8 13 13 12 18 18 119.2804 119.2754 121.4442 119.272 119.2769 121.451 121.0356 118.2828 120.6816 120.6748 120.5199 118.8053 120.6749 121.7229 117.6021 120.6782 120.5279 118.7938 122.9956 116.9598 120.0446 120.0467 118.8665 121.0869 120.0876 119.8689 120.0434 120.051 119.1133 120.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 14 14 4 4 15 15 5 5 16 16 2 2 6 6 3 3 8 8 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 7 9 7 9 1 10 1 10 12 15 12 15 11 14 11 14 13 16 13 16 2 11 2 11 10 17 10 17 3 13 3 13 12 18 12 18 7 17 7 17 9 18 9 18 0.0045 179.9953 180.0 -0.0092 -179.993 0.0002 0.0117 -179.9952 0.0047 -179.9889 -179.9999 0.0064 -0.0047 179.9952 -179.9953 0.0047 0.0141 179.9983 -179.9954 -0.0111 -0.0014 179.9885 -179.9948 -0.0049 0.0001 -179.9925 -179.9999 0.0075 -179.953 -0.0048 0.0409 179.9891 -0.0142 179.9845 -179.9987 0.0 179.9953 -0.0123 0.0047 179.9972 179.9578 -0.0409 0.0095 -179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5050 NPrTT= 24595 LenC2= 4472 LenP2D= 14837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.48D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02089 0.02091 0.02092 0.02093 0.02094 0.02163 0.02166 0.02168 0.02169 0.02180 0.02181 0.13233 0.16000 0.16000 0.16005 0.16029 0.18333 0.22354 0.22778 0.24390 0.24549 0.24914 0.25001 0.25048 0.25354 0.27938 0.31110 0.32621 0.35031 0.35037 0.35132 0.35156 0.35242 0.38731 0.41558 0.42002 0.43664 0.44465 0.45672 0.45729 0.45985 0.46534 0.46682 0.50033 RFO step: Lambda=-4.14102646D-06. 1 2 0.00077036 0.00000039 0.00000034 0.00000019 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 3.42945 3.42123 3.43790 2.74511 2.72044 2.70823 2.70616 2.70859 2.63713 2.63145 2.06964 2.62858 2.06448 2.63560 2.07075 2.69763 2.06626 2.69416 2.06631 2.06016 2.08052 2.14251 2.08732 2.07379 2.12207 2.07821 2.09755 2.10743 2.11006 2.08163 2.09149 2.08313 2.09072 2.10933 2.11950 2.07401 2.08968 2.12206 2.05045 2.11068 2.09072 2.11892 2.07355 2.08157 2.06170 2.13991 2.06952 2.11794 2.09572 0.00000 -3.14158 -3.14158 0.00003 -3.14159 -0.00001 -0.00001 3.14157 -0.00002 -3.14159 3.14158 0.00002 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14157 3.14158 -0.00001 -3.14157 -0.00001 -0.00001 3.14155 -0.00003 3.14156 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00004 -3.14156 -0.00043 -0.00028 0.00050 -0.00056 -0.00060 -0.00009 -0.00015 -0.00012 0.00010 0.00015 -0.00005 -0.00005 -0.00004 0.00018 -0.00008 -0.00022 -0.00011 -0.00051 -0.00009 0.00008 0.00007 -0.00015 0.00011 0.00017 -0.00028 -0.00009 0.00007 0.00002 -0.00003 0.00000 0.00004 -0.00025 0.00017 0.00008 -0.00016 0.00010 0.00006 0.00024 -0.00028 0.00004 -0.00021 0.00000 0.00022 -0.00010 -0.00019 0.00029 -0.00013 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 0.00080 0.00158 -0.00024 -0.00004 0.00015 -0.00008 -0.00003 -0.00060 -0.00015 -0.00003 -0.00048 -0.00021 -0.00011 -0.00001 -0.00008 -0.00012 -0.00023 -0.00020 -0.00036 0.00004 0.00031 0.00022 0.00015 -0.00037 -0.00012 0.00001 0.00011 0.00011 -0.00037 0.00026 -0.00056 -0.00017 0.00073 -0.00001 -0.00029 0.00030 -0.00002 -0.00036 0.00038 -0.00045 0.00069 -0.00023 -0.00017 -0.00068 0.00085 -0.00048 0.00068 -0.00020 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00167 -0.00119 0.00087 -0.00119 -0.00136 -0.00026 -0.00020 -0.00016 0.00064 0.00051 -0.00009 0.00021 0.00003 0.00051 -0.00022 -0.00026 -0.00022 -0.00088 -0.00013 0.00036 0.00031 -0.00067 0.00023 0.00064 -0.00086 -0.00032 0.00042 -0.00011 -0.00009 0.00008 0.00001 -0.00089 0.00095 -0.00006 -0.00068 0.00060 0.00008 0.00092 -0.00101 0.00009 -0.00047 -0.00072 0.00119 -0.00039 -0.00045 0.00083 -0.00021 -0.00009 0.00031 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00002 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00005 -0.00104 -0.00039 0.00245 -0.00143 -0.00139 -0.00010 -0.00029 -0.00020 0.00004 0.00036 -0.00012 -0.00027 -0.00018 0.00040 -0.00022 -0.00034 -0.00034 -0.00111 -0.00033 0.00000 0.00036 -0.00036 0.00044 0.00079 -0.00123 -0.00044 0.00044 0.00000 0.00002 -0.00029 0.00027 -0.00145 0.00077 0.00068 -0.00069 0.00030 0.00038 0.00090 -0.00137 0.00046 -0.00092 -0.00003 0.00096 -0.00056 -0.00112 0.00169 -0.00069 0.00059 0.00010 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00004 3.42841 3.42084 3.44035 2.74368 2.71905 2.70813 2.70587 2.70839 2.63717 2.63181 2.06952 2.62831 2.06430 2.63600 2.07052 2.69730 2.06592 2.69306 2.06598 2.06016 2.08087 2.14215 2.08777 2.07458 2.12084 2.07777 2.09799 2.10743 2.11008 2.08134 2.09176 2.08168 2.09150 2.11001 2.11881 2.07432 2.09006 2.12296 2.04908 2.11114 2.08979 2.11888 2.07451 2.08101 2.06058 2.14160 2.06883 2.11853 2.09583 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00001 -3.14159 0.00000 3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 3.14157 0.00000 -0.00001 -3.14158 0.00001 -3.14159 -3.14159 -0.00001 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00002 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000603 0.000158 0.003103 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840429e-06 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 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 6 10 12 5 6 8 7 9 10 11 14 12 15 13 16 11 17 13 18 1.8148 1.8104 1.8193 1.4526 1.4396 1.4331 1.432 1.4333 1.3955 1.3925 1.0952 1.391 1.0925 1.3947 1.0958 1.4275 1.0934 1.4257 1.0934 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 2 2 6 7 7 10 3 3 8 9 9 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 7 9 9 4 10 10 11 14 14 12 15 15 13 16 16 6 11 11 10 17 17 8 13 13 12 18 18 118.0387 119.2048 122.7566 119.5949 118.8196 121.5855 119.0724 120.1809 120.7466 120.8977 119.2685 119.8338 119.3547 119.7896 120.8556 121.4381 118.8321 119.7298 121.585 117.482 120.933 119.7892 121.405 118.8058 119.2652 118.1269 122.6079 118.5748 121.3491 120.0761 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 14 14 4 4 15 15 5 5 16 16 2 2 6 6 3 3 8 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 7 9 7 9 1 10 1 10 12 15 12 15 11 14 11 14 13 16 13 16 2 11 2 11 10 17 10 17 3 13 3 13 12 18 12 18 7 17 7 17 9 18 9 -0.0001 -179.9993 -179.9993 0.0015 180.0004 -0.0005 -0.0004 -180.0014 -0.0013 180.0004 -180.0005 0.0013 0.0008 180.0005 179.9999 -0.0003 0.0002 -180.0008 180.001 0.0 0.0 -180.0004 180.0009 0.0005 -0.0008 -180.001 179.9995 -0.0008 180.0014 -0.0005 -0.0004 -180.0023 -0.0019 -180.0018 -180.0009 -0.0008 -180.0002 0.0 0.0001 180.0004 -179.9997 0.0002 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.4659999999999 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.167174 0.000000 5.440977 7.902378 0.000000 2.748339 4.050758 4.015889 0.000000 4.054978 4.538938 4.530257 1.415260 0.000000 1.746996 2.752724 5.153148 1.404215 2.432842 0.000000 4.535253 3.979759 5.934660 2.432962 1.404475 2.788765 0.000000 3.052258 5.202026 2.705407 1.404530 2.433052 2.449951 3.712322 0.000000 5.180052 5.943303 3.997781 2.432956 1.404397 3.712032 2.450142 2.788880 0.000000 2.703284 1.731968 6.415885 2.432527 2.808460 1.395057 2.414051 3.723718 4.212784 0.000000 4.006190 2.668788 6.744478 2.808407 2.432687 2.414010 1.395076 4.212867 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97474 1.00927 1.09265 0.91798 1.80367 1.78249 1.80219 0.22673 0.22855 0.22747 0.94092 0.67018 0.91512 0.92831 0.53141 0.95228 0.74382 1.22403 0.97459 1.00963 1.09171 0.91844 1.78495 1.80142 1.80216 0.22828 0.22686 0.22754 0.70266 0.91299 0.91415 0.56545 0.87977 0.95541 0.74381 1.22404 0.97441 1.00980 1.08914 0.92229 1.78950 1.79716 1.80224 0.22779 0.22723 0.22755 0.76177 0.85844 0.91498 0.65059 0.81146 0.95854 1.17425 0.81374 0.75796 0.35849 0.92331 0.93148 0.80404 -0.17699 -0.27903 0.19731 1.17426 0.81379 0.76019 0.37997 0.94444 0.92019 0.79100 -0.07369 -0.36985 0.20056 1.17431 0.81380 0.73482 0.71296 0.95400 0.78640 0.86485 0.05672 -0.03169 0.25584 1.17434 0.81399 0.75363 0.54160 0.92155 0.94870 0.76122 0.10469 0.19037 0.24119 1.17430 0.81396 0.74760 0.53580 0.90343 0.96121 0.78003 -0.02507 0.21442 0.22706 1.17435 0.81398 0.75420 0.54353 0.92164 0.94967 0.75826 0.06203 0.20123 0.24058 1.17433 0.81390 0.74496 0.63119 0.82077 0.93765 0.85008 -0.08725 0.04084 0.24558 1.17434 0.81404 0.75239 0.51016 0.95459 0.90790 0.77477 0.13112 -0.02252 0.22778 1.17435 0.81395 0.75163 0.61988 0.85941 0.91517 0.83018 -0.02426 -0.00116 0.25251 1.17434 0.81404 0.75253 0.51425 0.95607 0.90915 0.77099 0.15007 -0.04613 0.22650 0.51785 0.23027 0.51161 0.20865 0.51779 0.23003 0.51420 0.22181 0.51547 0.22485 0.4496 3.0187 -0.0003 3.0520 -97.2324 -87.4307 -98.0916 -0.3734 0.0000 -0.0006 -2.9809 6.8209 -3.8400 -0.3734 0.0000 -0.0006 26.2407 108.5065 0.0175 10.9687 55.3728 0.0026 7.6085 26.0686 0.0042 0.0030 -3613.8715 -1185.3883 -106.9450 6.1485 0.0346 -19.9021 -0.0179 0.0469 -0.0112 -781.0337 -639.2181 -244.3440 -0.0008 0.0137 -4.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.256213 0.000000 5.570690 8.099097 0.000000 2.811558 4.148533 4.116004 0.000000 4.153640 4.646470 4.643434 1.452649 0.000000 1.814788 2.805655 5.298266 1.439596 2.479649 0.000000 4.651444 4.080814 6.075452 2.493117 1.432037 2.836701 0.000000 3.120192 5.325929 2.778252 1.433133 2.489107 2.521688 3.795472 0.000000 5.294393 6.079792 4.087736 2.484349 1.433324 3.786409 2.501060 2.842864 0.000000 2.790574 1.810439 6.552000 2.464555 2.837092 1.395511 2.439683 3.789189 4.270300 0.000000 4.129654 2.775033 6.890182 2.865320 2.457190 2.456283 1.392505 4.298006 3.772782 1.427525 0.000000 4.509269 6.561919 1.819258 2.437862 2.824357 3.774397 4.256315 1.390986 2.424855 4.901878 5.104427 0.000000 5.455295 6.911672 2.790657 2.862221 2.466767 4.300950 3.778933 2.470786 1.394702 5.127192 4.923915 1.425690 0.000000 5.746631 4.932501 6.683414 3.482892 2.187185 3.931905 1.095208 4.672962 2.731165 3.434505 2.157769 4.893173 4.121254 0.000000 2.659135 5.431311 2.913882 2.191591 3.481185 2.767301 4.679910 1.092475 3.935283 4.154964 4.949479 2.164971 3.459862 5.632513 0.000000 6.276154 6.676583 4.949761 3.474364 2.184040 4.660448 2.724252 3.938656 1.095793 4.902440 4.111427 3.423503 2.159110 2.495056 5.031075 0.000000 4.966883 2.864118 7.971313 3.958318 3.457117 3.432601 2.172886 5.391205 4.670447 2.176602 1.093420 6.176084 5.905414 2.507176 6.022647 4.828924 0.000000 6.507048 7.990583 2.906813 3.955370 3.464372 5.394320 4.672624 3.449909 2.174307 6.197486 5.902805 2.188770 1.093445 4.834053 4.347558 2.507045 6.836618 0.000000 1.0548806 0.3162928 0.2433325 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= 158 158 158 158 158 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24595 LenC2= 4459 LenP2D= 14694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.72D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1763.23058155788 -1763.25554100355 -0.024959445668 -1763.41618449552 -0.160643491970 -1763.41018099586 0.006003499655 -1763.44972168243 -0.039540686567 -1763.45929543614 -0.009573753716 -1763.45961111533 -0.000315679184 -1763.45965745528 -0.000046339951 -1763.45965931293 -0.000001857653 -1763.45985782923 -0.000198516300 -1763.45985780303 0.000000026198 -1763.45985767487 0.000000128161 -1763.45985815515 -0.000000480275 -1763.45985816912 -0.000000013974 -1763.45985817085 -0.000000001727 -1763.45985817099 -0.000000000144 -1763.45985817100 -0.000000000004 -1763.45985817101 -0.000000000017 -1763.45985817 18 1.758590175366e+03 -6.169789862387e+03 1.647884619414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76884533e-01 1.18764371e+00 -1.06321732e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.000004054 -0.030735317 0.000001856 -0.032843268 -0.016414327 -0.000003582 0.036002173 -0.024328753 0.000000080 0.007032993 -0.012676087 0.000002169 -0.002362399 0.012938196 0.000024028 -0.023319950 0.011590362 -0.000001386 -0.019525561 0.008208260 -0.000005153 0.022594568 -0.012365801 0.000013881 0.020127417 0.001977756 -0.000016288 0.020481856 -0.004806613 0.000010029 0.009971397 0.030761782 -0.000013544 -0.038474663 0.000396493 -0.000039638 0.003885746 0.029791408 0.000020117 0.001834495 0.004514190 -0.000000557 -0.004171621 -0.004041134 -0.000000960 -0.001340699 0.004804496 0.000002602 -0.005343121 -0.000305593 0.000004405 0.005454691 0.000690682 0.000001940 0.038474663 0.014126291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1763.47480164882 -1763.47486211855 -0.000060469736 -1763.47484833160 0.000013786950 -1763.47486788371 -0.000019552104 -1763.47486853929 -0.000000655588 -1763.47486861161 -0.000000072317 -1763.47486862005 -0.000000008437 -1763.47486862039 -0.000000000337 -1763.47486862050 -0.000000000117 -1763.47486862053 -0.000000000030 -1763.47486862054 -0.000000000005 -1763.47486862 11 1.757644773426e+03 -6.124804452490e+03 1.625950625086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722852 -100.720521 -100.714433 -9.991809 -9.991444 -9.984548 -9.957701 -9.948936 -9.941247 -9.938437 -9.937652 -9.937482 -9.935475 -9.201755 -9.199430 -9.193463 -7.027787 -7.025562 -7.019274 -7.013750 -7.013146 -7.011448 -7.010718 -7.005531 -7.005043 -0.850622 -0.822759 -0.792080 -0.788946 -0.749250 -0.720238 -0.685338 -0.671946 -0.590402 -0.581712 -0.560341 -0.489541 -0.478843 -0.474668 -0.430586 -0.423864 -0.413460 -0.406686 -0.394407 -0.391023 -0.369571 -0.356277 -0.343174 -0.331711 -0.318549 -0.311972 -0.294867 -0.279681 -0.277573 -0.274044 -0.267831 -0.236360 -0.217248 -0.099444 -0.071707 -0.057358 -0.036958 -0.023581 0.004478 0.019010 0.095717 0.102106 0.103296 0.118127 0.141625 0.148074 0.150353 0.161137 0.201708 0.211642 0.217859 0.232767 0.240564 0.257249 0.276765 0.287706 0.307285 0.319907 0.322735 0.330121 0.330977 0.339374 0.344675 0.344922 0.359341 0.372839 0.376253 0.383140 0.391580 0.393951 0.401328 0.410324 0.417617 0.425123 0.433518 0.488884 0.492432 0.508862 0.524791 0.536987 0.562943 0.566177 0.597509 0.622962 0.634414 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-0.00574 -0.01808 0.05061 -0.14411 -0.23057 0.03737 -0.05771 -0.11364 0.00145 0.00455 -0.10116 0.00164 0.08709 0.05543 0.08041 -0.04147 -0.02927 -0.04736 0.00906 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97499 1.00946 1.09438 0.92059 1.80358 1.78127 1.80239 0.22691 0.22901 0.22764 0.93760 0.64978 0.91558 0.94064 0.55449 0.96397 0.74384 1.22400 0.97484 1.00992 1.09321 0.92186 1.78409 1.80081 1.80238 0.22874 0.22719 0.22774 0.68649 0.90176 0.91432 0.59608 0.89474 0.96885 0.74384 1.22402 0.97468 1.01022 1.08956 0.92842 1.78824 1.79685 1.80238 0.22836 0.22766 0.22785 0.73958 0.84942 0.91304 0.67946 0.84233 0.97661 1.17434 0.81382 0.75399 0.43211 0.90349 0.91177 0.79284 -0.15634 -0.29419 0.21027 1.17435 0.81386 0.75616 0.44145 0.92807 0.90070 0.78112 -0.06843 -0.36696 0.20868 1.17442 0.81383 0.73381 0.73779 0.93775 0.75946 0.85277 0.04057 -0.02692 0.25485 1.17437 0.81402 0.75400 0.54806 0.91355 0.94354 0.75941 0.10737 0.17957 0.24239 1.17433 0.81399 0.74948 0.54404 0.89368 0.96013 0.77596 -0.00206 0.20498 0.22608 1.17438 0.81401 0.75449 0.55219 0.91202 0.94482 0.75564 0.05988 0.19375 0.24348 1.17445 0.81394 0.74240 0.67074 0.79039 0.91722 0.83921 -0.07843 0.00498 0.24591 1.17438 0.81408 0.75334 0.52621 0.95369 0.89140 0.77196 0.11903 -0.00363 0.23071 1.17450 0.81396 0.75021 0.65540 0.82404 0.88915 0.81968 -0.03700 -0.02801 0.25092 1.17438 0.81408 0.75347 0.53194 0.95501 0.89429 0.76676 0.14697 -0.03405 0.22863 0.51376 0.23534 0.50685 0.20760 0.51396 0.23573 0.51038 0.22721 0.51089 0.22752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl C C C C C C C C C C H H H H H -0.000123 -0.000857 -0.042526 0.457912 0.431019 -0.278318 -0.436274 -0.340613 -0.404668 -0.120808 -0.231169 -0.112854 -0.231480 0.250903 0.285554 0.250308 0.262404 0.261589 0.00000 1.43503004e-01 1.36181269e+00 -2.06546243e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3647 3.4614 -0.0001 3.4805 -99.2566 -87.3104 -98.8786 -0.1094 -0.0002 -0.0002 -4.1080 7.8381 -3.7301 -0.1094 -0.0002 -0.0002 23.6052 114.6580 0.0060 10.8242 61.8077 0.0012 7.6827 27.7165 0.0015 0.0006 -3797.7769 -1240.6791 -108.4391 13.0999 -0.0488 -21.9807 0.0002 -0.0477 0.0029 -819.2008 -669.8159 -256.2849 -0.0001 -0.0150 -4.6316 0 -1763.4748686 4.431E-9 3.098E-4 -3.0542219,5.827466,-2.7732442,-0.081364,-0.0001824,-0.0001564 C01 [X(C10H5Cl3)] 0.143503 1.3618127 -0.0000207 @ 0.000081481 0.000425076 -0.000000269 0.000197948 0.000256153 -0.000000185 0.000423381 -0.000259303 0.000000425 -0.000347669 0.000503648 0.000001731 -0.000006489 -0.000790293 -0.000000945 0.000591145 -0.000233717 0.000000937 0.000358198 0.000109147 0.000000685 -0.000090186 -0.000408740 -0.000001755 -0.000363149 0.000375937 -0.000001419 -0.000011432 -0.000039405 0.000000182 -0.000606453 -0.000235748 -0.000000108 -0.000791575 0.001006510 -0.000002531 0.000420572 -0.000603091 0.000001749 0.000019453 -0.000045054 0.000000296 0.000042115 0.000038751 0.000000958 0.000013433 -0.000084720 -0.000000127 0.000150798 0.000035167 -0.000000469 -0.000081570 -0.000050317 0.000000844 226.4659999999999 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000154370 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H5Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.4659999999999 0 1 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17955.inp" -scrdir="/scratch/" chk=000154370-Freq.chk nprocshared=12 mem=21GB #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 000154370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001018 0.000311 0.003189 0.001131 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.117057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.7341945161 164 368 164 58 58 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 0 226.4659999999999 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.256212 0.000000 5.570690 8.099097 0.000000 2.811558 4.148534 4.116003 0.000000 4.153639 4.646470 4.643434 1.452648 0.000000 1.814788 2.805655 5.298266 1.439597 2.479649 0.000000 4.651443 4.080814 6.075453 2.493118 1.432037 2.836701 0.000000 3.120192 5.325930 2.778252 1.433133 2.489106 2.521688 3.795471 0.000000 5.294393 6.079793 4.087737 2.484348 1.433324 3.786409 2.501060 2.842864 0.000000 2.790574 1.810440 6.551999 2.464555 2.837091 1.395510 2.439683 3.789188 4.270300 0.000000 4.129654 2.775034 6.890181 2.865320 2.457190 2.456283 1.392505 4.298005 3.772782 1.427525 0.000000 4.509269 6.561920 1.819259 2.437861 2.824357 3.774397 4.256315 1.390986 2.424855 4.901878 5.104427 0.000000 5.455294 6.911672 2.790657 2.862220 2.466767 4.300950 3.778933 2.470786 1.394702 5.127191 4.923914 1.425689 0.000000 5.746631 4.932501 6.683414 3.482892 2.187186 3.931904 1.095208 4.672962 2.731165 3.434504 2.157769 4.893172 4.121254 0.000000 2.659135 5.431311 2.913882 2.191590 3.481185 2.767301 4.679910 1.092475 3.935284 4.154964 4.949479 2.164971 3.459862 5.632513 0.000000 6.276154 6.676583 4.949761 3.474363 2.184040 4.660448 2.724251 3.938656 1.095793 4.902440 4.111427 3.423503 2.159110 2.495055 5.031075 0.000000 4.966883 2.864119 7.971314 3.958318 3.457117 3.432601 2.172886 5.391206 4.670447 2.176602 1.093420 6.176084 5.905414 2.507176 6.022647 4.828924 0.000000 6.507048 7.990583 2.906814 3.955369 3.464372 5.394320 4.672624 3.449909 2.174307 6.197486 5.902805 2.188769 1.093446 4.834052 4.347558 2.507045 6.836618 0.000000 C10H5Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:9,7,13,11,8,5,12,4,10,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s1s4;s5;s4;s5;s2s6;s7s10;s3s8;s9s12;s7;s8;s9;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 1.0548807 0.3162928 0.2433325 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24595 LenC2= 4459 LenP2D= 14694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.72D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1763.28052939360 -1763.29643504685 -0.015905653252 -1763.43037531380 -0.133940266950 -1763.42548977571 0.004885538090 -1763.46175160919 -0.036261833474 -1763.47425734992 -0.012505740727 -1763.47459898447 -0.000341634555 -1763.47464991963 -0.000050935161 -1763.47465272365 -0.000002804022 -1763.47487073626 -0.000218012610 -1763.47487036038 0.000000375879 -1763.47487072870 -0.000000368319 -1763.47487111384 -0.000000385136 -1763.47487113934 -0.000000025499 -1763.47487114137 -0.000000002035 -1763.47487114154 -0.000000000166 -1763.47487114155 -0.000000000011 -1763.47487114156 -0.000000000007 -1763.47487114 18 1.757644803552e+03 -6.124804563337e+03 1.625950694127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885685. IVT= 102490 IEndB= 102490 NGot= 2818572288 MDV= 2726932584 LenX= 2726932584 LenY= 2726905247 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788882. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.08D-14 1.75D-09 XBig12= 6.16D+02 1.64D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.08D-14 1.75D-09 XBig12= 8.34D+01 2.08D+00. 54 vectors produced by pass 2 Test12= 1.08D-14 1.75D-09 XBig12= 9.99D-01 1.35D-01. 54 vectors produced by pass 3 Test12= 1.08D-14 1.75D-09 XBig12= 1.44D-03 4.67D-03. 51 vectors produced by pass 4 Test12= 1.08D-14 1.75D-09 XBig12= 6.94D-07 7.96D-05. 12 vectors produced by pass 5 Test12= 1.08D-14 1.75D-09 XBig12= 1.10D-10 1.07D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.75D-09 XBig12= 1.76D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.858 3.617 149.414 0.004 0.001 48.587 450.999 11.657 322.142 0.009 0.003 69.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614.600S Fri Sep 1 04:34:26 2017 -100.72285 -100.72052 -100.71443 -9.99181 -9.99144 -9.98455 -9.95770 -9.94894 -9.94125 -9.93844 -9.93765 -9.93748 -9.93547 -9.20175 -9.19943 -9.19346 -7.02779 -7.02556 -7.01927 -7.01375 -7.01314 -7.01145 -7.01072 -7.00553 -7.00504 -0.85062 -0.82276 -0.79208 -0.78895 -0.74925 -0.72024 -0.68534 -0.67195 -0.59040 -0.58171 -0.56034 -0.48954 -0.47884 -0.47467 -0.43059 -0.42386 -0.41346 -0.40669 -0.39441 -0.39102 -0.36957 -0.35628 -0.34317 -0.33171 -0.31855 -0.31197 -0.29487 -0.27968 -0.27757 -0.27404 -0.26783 -0.23636 -0.21725 -0.09944 -0.07171 -0.05736 -0.03696 -0.02358 0.00448 0.01901 0.09572 0.10211 0.10330 0.11813 0.14163 0.14807 0.15035 0.16114 0.20171 0.21164 0.21786 0.23277 0.24056 0.25725 0.27676 0.28771 0.30729 0.31991 0.32274 0.33012 0.33098 0.33938 0.34468 0.34492 0.35935 0.37284 0.37625 0.38314 0.39158 0.39395 0.40133 0.41032 0.41762 0.42512 0.43352 0.48889 0.49243 0.50886 0.52479 0.53699 0.56294 0.56618 0.59751 0.62296 0.63442 0.64724 0.66162 0.66523 0.68057 0.69744 0.70556 0.71269 0.75119 0.76919 0.78325 0.80044 0.84443 0.87846 0.91343 0.94482 0.95240 0.95330 0.97845 1.01226 1.05855 1.10955 1.12693 1.13930 1.18146 1.18840 1.22336 1.30577 1.37788 1.40770 5.84539 5.85167 5.86400 5.87993 5.88279 5.89748 5.89931 5.90792 5.96560 8.73001 8.82744 8.90974 22.20495 22.42467 22.53057 22.54277 22.55949 22.64871 22.66145 22.69667 22.73413 22.76162 217.62433 217.73415 217.82516 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 C C C C C C C C C C H H H H H -0.000124 -0.000857 -0.042523 0.457922 0.431027 -0.278328 -0.436275 -0.340621 -0.404670 -0.120804 -0.231169 -0.112857 -0.231479 0.250902 0.285555 0.250308 0.262403 0.261590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl C C C C C C C C C C -0.000124 -0.000857 -0.042523 0.457922 0.431027 -0.278328 -0.185372 -0.055066 -0.154362 -0.120804 0.031233 -0.112857 0.030111 0.00000 -1.51988380e-01 1.36088689e+00 2.02823677e-05 2.23857668e+02 3.61650752e+00 1.49413946e+02 4.10494177e-03 1.03111261e-03 4.85874433e+01 0.0005 0.0025 0.0035 3.3186 5.3783 7.6195 58.0702 109.4929 140.2643 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 58.0610 109.4923 140.2642 147.0184 196.2094 265.9711 274.4859 295.7615 310.9606 374.3917 413.1822 420.2567 476.3974 531.1436 549.5501 606.9885 621.4330 640.5110 667.5324 767.1959 790.2364 808.5950 845.8360 874.7071 894.8923 951.2027 953.2820 973.8569 1075.8168 1130.1663 1143.9122 1164.1941 1234.3950 1256.0123 1285.7210 1392.2546 1402.0018 1407.7601 1431.3043 1491.8431 1563.9219 1584.6676 1621.9834 3138.7690 3144.4018 3175.2678 3175.9365 3180.2177 23.2323 5.4908 22.7783 6.2399 29.7840 5.3319 13.2087 5.9161 12.3089 10.9119 8.9179 3.2170 5.0457 3.6766 4.8181 7.6554 9.7078 4.2460 7.2628 3.2503 1.3063 5.8066 1.5936 6.9063 1.4951 6.6006 1.3144 1.3965 2.3486 1.9516 1.9530 1.3316 1.9830 1.5222 2.3840 4.0376 5.5417 3.5463 3.0300 3.8031 9.9455 6.4181 7.3425 1.0898 1.0892 1.0962 1.0965 1.0925 0.0461 0.0388 0.2640 0.0795 0.6756 0.2222 0.5863 0.3049 0.7013 0.9012 0.8970 0.3348 0.6747 0.6111 0.8573 1.6618 2.2088 1.0263 1.9068 1.1272 0.4806 2.2368 0.6717 3.1133 0.7054 3.5187 0.7037 0.7803 1.6015 1.4687 1.5057 1.0633 1.7802 1.4148 2.3219 4.6112 6.4179 4.1408 3.6572 4.9870 14.3319 9.4958 11.3811 6.3257 6.3451 6.5119 6.5164 6.5101 0.0213 0.0160 0.1090 0.7118 0.0018 0.2999 0.3785 2.1769 0.9821 10.3372 2.4214 6.6759 6.6768 17.2076 0.6876 0.4539 49.4187 0.0179 10.3041 5.0693 0.2210 7.4968 82.4354 10.0599 19.7687 84.6758 0.1662 2.7734 39.9821 24.2059 14.1024 26.2686 6.2204 14.9728 17.0915 5.5357 35.0176 1.7522 6.5108 74.4902 1.9817 17.0075 59.4212 3.8674 6.4209 1.4652 5.2482 3.3427 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.44 0.00 0.00 -0.47 0.00 0.00 -0.40 0.00 0.00 0.22 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 0.32 0.00 0.00 -0.23 0.00 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