Gaussian 09 GINC-KIMIK2125 CBGUSER 000067052 EM64L-G09RevD.01 30-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 222.52860959999992 0 1 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12293.inp" -scrdir="/scratch/" chk=000067052.chk nprocshared=8 mem=31GB #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 000067052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 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 (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 1 2 3 4 5 6 7 8 8 8 9 10 10 12 12 13 14 13 11 11 11 7 7 9 9 10 11 12 13 15 14 16 14 17 1.7212 1.3645 1.3644 1.3636 1.2538 1.2537 1.4221 1.3949 1.3949 1.4948 1.3948 1.395 1.0873 1.3948 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 9 9 10 7 7 8 8 8 13 2 2 2 3 3 4 9 9 14 1 1 10 12 12 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 10 11 11 8 12 12 13 15 15 3 4 8 4 8 8 14 16 16 10 14 14 13 17 17 122.1943 118.8986 118.9071 120.0001 121.3006 118.6993 120.965 119.0289 120.0061 119.9957 120.4921 119.5122 105.2577 105.6975 113.496 105.7063 113.4678 112.49 119.9961 122.2395 117.7644 120.0259 119.9821 119.992 120.01 119.2216 120.7683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 7 7 8 8 8 8 15 15 9 9 16 16 1 1 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 12 8 12 7 12 7 12 13 15 13 15 2 3 4 2 3 4 14 16 14 16 1 14 1 14 13 17 13 17 12 17 12 17 -179.9394 -0.0056 0.0411 179.9749 179.9379 0.0047 -0.0358 -179.969 -0.0047 179.9909 179.9696 -0.0347 179.9662 -59.9303 60.0135 -0.0078 120.0956 -119.9606 -179.9345 0.0577 0.0 179.9922 179.9159 0.0 -0.0798 -179.9957 -0.0048 -179.9791 -179.9973 0.0284 -179.9112 0.0627 0.0048 179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 4465 NPrTT= 23307 LenC2= 4042 LenP2D= 14069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.87D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01122 0.01550 0.01622 0.01978 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.04809 0.09773 0.10104 0.11216 0.14636 0.15848 0.16068 0.17479 0.22571 0.23965 0.24719 0.24979 0.25000 0.25253 0.26033 0.27623 0.29673 0.30724 0.34854 0.35136 0.35185 0.36121 0.39737 0.41692 0.42285 0.45467 0.45944 0.46525 0.47331 0.49521 0.52200 0.52622 0.75567 0.81293 0.84598 RFO step: Lambda=-4.38029887D-06. 1 2 3 0.00167457 0.00000202 0.00000000 0.00000188 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41627 2.69365 2.65833 2.65846 2.44030 2.42470 2.82854 2.69514 2.67332 2.88412 2.66859 2.65964 2.06254 2.65708 2.06467 2.65758 2.06503 2.16729 2.04664 2.06926 2.05529 2.20314 2.02476 2.15746 2.01367 2.11205 2.10242 2.08791 2.09285 1.83265 1.83277 1.92372 1.90026 1.98151 1.98129 2.10765 2.05927 2.11627 2.07260 2.08448 2.12610 2.06286 2.10967 2.11066 3.14052 -0.00174 0.00031 3.14124 3.14018 -0.00072 -0.00124 3.14105 0.00062 -3.14130 -3.14113 0.00013 3.13900 -1.09392 1.08872 -0.00242 2.04785 -2.05269 -3.14059 0.00062 0.00036 3.14157 3.14133 -0.00017 0.00007 -3.14142 0.00012 3.14147 -3.14108 0.00027 3.14148 0.00012 -0.00021 -3.14157 -0.00045 -0.00021 -0.00013 -0.00020 0.00003 0.00013 0.00007 0.00032 0.00012 0.00074 0.00013 0.00022 0.00000 -0.00004 0.00000 0.00017 0.00008 0.00002 0.00000 -0.00002 -0.00005 -0.00028 0.00033 0.00012 0.00007 -0.00019 0.00023 -0.00010 -0.00013 -0.00028 -0.00043 0.00051 -0.00002 -0.00005 0.00021 0.00017 0.00011 -0.00028 0.00018 0.00011 -0.00029 0.00013 -0.00013 0.00000 0.00006 0.00011 -0.00001 0.00004 0.00011 0.00006 0.00010 0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00007 0.00003 0.00014 0.00006 0.00002 0.00013 -0.00008 -0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00154 -0.00185 0.00101 0.00111 0.00082 0.00049 -0.00074 0.00029 -0.00063 0.00090 -0.00014 0.00056 0.00018 -0.00009 0.00010 0.00026 0.00016 -0.00047 0.00007 0.00040 0.00026 -0.00064 0.00039 0.00032 0.00035 -0.00067 0.00066 -0.00032 -0.00034 -0.00052 -0.00073 0.00098 0.00022 -0.00012 0.00007 0.00043 0.00000 -0.00043 0.00036 0.00073 -0.00109 0.00041 -0.00063 0.00021 0.00142 0.00203 -0.00035 0.00026 0.00124 0.00059 0.00112 0.00047 -0.00050 -0.00021 -0.00039 -0.00011 0.00198 0.00192 0.00218 0.00186 0.00181 0.00207 -0.00090 -0.00057 -0.00030 0.00003 0.00022 0.00012 -0.00007 -0.00017 -0.00009 0.00011 -0.00043 -0.00023 0.00008 -0.00012 0.00019 -0.00002 -0.00081 0.00051 -0.00106 -0.00118 -0.00065 -0.00036 0.00009 0.00053 0.00061 0.00087 0.00040 0.00003 -0.00008 0.00002 -0.00011 0.00009 0.00006 0.00071 -0.00029 -0.00041 -0.00007 -0.00026 0.00033 0.00051 0.00005 -0.00056 0.00052 -0.00016 -0.00035 -0.00021 -0.00012 0.00035 -0.00004 0.00002 -0.00003 0.00036 0.00109 -0.00145 0.00057 0.00003 -0.00060 0.00035 -0.00028 -0.00007 -0.00006 -0.00002 0.00042 0.00046 0.00017 0.00013 0.00015 0.00010 -0.00011 -0.00003 -0.00009 -0.00001 0.00042 0.00041 0.00035 0.00040 0.00039 0.00033 -0.00011 -0.00007 -0.00007 -0.00003 0.00004 0.00003 -0.00004 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00235 -0.00134 -0.00005 -0.00007 0.00017 0.00013 -0.00064 0.00082 -0.00002 0.00177 0.00026 0.00059 0.00010 -0.00007 -0.00001 0.00035 0.00022 0.00024 -0.00022 -0.00001 0.00018 -0.00090 0.00072 0.00083 0.00040 -0.00123 0.00118 -0.00049 -0.00069 -0.00072 -0.00085 0.00133 0.00018 -0.00009 0.00004 0.00079 0.00109 -0.00188 0.00093 0.00076 -0.00169 0.00077 -0.00091 0.00014 0.00136 0.00202 0.00006 0.00072 0.00140 0.00072 0.00127 0.00058 -0.00061 -0.00025 -0.00048 -0.00012 0.00240 0.00233 0.00254 0.00226 0.00220 0.00240 -0.00100 -0.00064 -0.00037 0.00000 0.00026 0.00015 -0.00010 -0.00021 -0.00010 0.00013 -0.00048 -0.00025 0.00011 -0.00013 0.00021 -0.00003 3.41392 2.69231 2.65828 2.65839 2.44047 2.42483 2.82789 2.69596 2.67330 2.88589 2.66884 2.66023 2.06264 2.65701 2.06466 2.65794 2.06524 2.16752 2.04642 2.06925 2.05547 2.20224 2.02548 2.15829 2.01407 2.11082 2.10360 2.08742 2.09216 1.83193 1.83192 1.92505 1.90044 1.98142 1.98133 2.10843 2.06037 2.11438 2.07353 2.08524 2.12441 2.06363 2.10876 2.11080 -3.14130 0.00028 0.00037 -3.14123 3.14158 0.00000 0.00003 -3.14155 0.00002 -3.14155 3.14157 0.00000 3.14140 -1.09159 1.09126 -0.00015 2.05004 -2.05029 3.14159 -0.00001 -0.00001 3.14157 3.14159 -0.00001 -0.00003 3.14155 0.00002 -3.14158 -3.14157 0.00002 3.14158 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000739 0.000175 0.005209 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.633797e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 8 9 10 10 12 12 13 14 13 11 11 11 7 7 9 9 10 11 12 13 15 14 16 14 17 1.8078 1.4254 1.4067 1.4068 1.2914 1.2831 1.4968 1.4262 1.4147 1.5262 1.4122 1.4074 1.0915 1.4061 1.0926 1.4063 1.0928 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0007|-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 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 5 5 6 9 9 10 7 7 8 8 8 13 2 2 2 3 3 4 9 9 14 1 1 10 12 12 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 10 11 11 8 12 12 13 15 15 3 4 8 4 8 8 14 16 16 10 14 14 13 17 17 124.1763 117.2638 118.5599 117.7594 126.2306 116.01 123.6136 115.375 121.0114 120.4599 119.6283 119.9117 105.0033 105.01 110.221 108.8767 113.5322 113.5196 120.7592 117.9877 121.2531 118.7514 119.4318 121.8168 118.1933 120.875 120.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 5 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 7 7 8 8 8 8 15 15 9 9 16 16 1 1 10 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 12 8 12 7 12 7 12 13 15 13 15 2 3 4 2 3 4 14 16 14 16 1 14 1 14 13 17 13 17 12 17 12 -180.0615 -0.0994 0.0175 -180.0204 179.9189 -0.0412 -0.0709 -180.0309 0.0356 -179.9835 180.0264 0.0073 179.8514 -62.677 62.3793 -0.1386 117.333 -117.6106 180.0572 0.0356 0.0204 179.9987 179.985 -0.0095 0.0041 180.0097 0.0068 -180.007 -179.9709 0.0154 179.9933 0.007 -0.0123 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.52860959999992 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.157579 0.000000 6.081129 2.168770 0.000000 6.066521 2.174460 2.174519 0.000000 6.617552 5.508695 4.147966 4.132705 0.000000 6.643089 3.822981 2.304905 2.298137 2.195125 0.000000 5.932947 4.257010 2.985722 2.971282 1.253795 1.253656 0.000000 4.000606 2.392235 2.391781 2.377678 3.577775 2.747588 2.451429 0.000000 4.511004 3.688735 3.020874 3.003450 2.306016 2.305998 1.422101 1.394927 0.000000 2.703996 2.708814 3.454370 3.440960 4.722010 4.141198 3.723955 1.394898 2.416061 0.000000 5.185048 1.364529 1.364445 1.363625 4.157469 2.494906 2.903787 1.494807 2.519296 2.486518 0.000000 4.000190 4.806769 4.329196 4.309713 2.707562 3.561602 2.427484 2.416008 1.394753 2.789884 3.795633 0.000000 1.721245 4.103287 4.642213 4.625400 4.930603 4.951559 4.211726 2.416045 2.789759 1.394972 3.774078 2.416107 0.000000 2.703409 4.971872 4.995325 4.975874 4.101966 4.720578 3.708048 2.789646 2.415749 2.416064 4.284205 1.394768 1.394971 0.000000 2.844399 2.334743 3.681715 3.673180 5.691213 4.813536 4.608312 2.160373 3.404729 1.087320 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97468 1.00951 1.09443 0.92208 1.78535 1.80122 1.80190 0.22799 0.22674 0.22738 0.71039 0.91182 0.91261 0.55366 0.87641 0.94082 1.13097 0.86126 1.02907 0.90051 1.40134 1.12363 1.41158 0.48071 0.30614 0.49712 1.13099 0.86123 1.03035 0.90546 1.29140 1.41979 1.22081 0.40965 0.48778 0.36815 1.13099 0.86123 1.03033 0.90518 1.29673 1.41841 1.21735 0.41216 0.48747 0.36562 1.13267 0.85888 0.98588 0.92109 1.37339 0.90285 1.04390 0.43696 0.17644 0.36083 1.13270 0.85880 0.98887 0.93565 1.08459 1.20585 1.02800 0.27838 0.29914 0.34820 1.15949 0.83052 0.89535 0.58168 1.01215 0.97399 0.99496 0.16050 0.06228 0.30546 1.17423 0.81390 0.76071 0.37372 0.92271 0.91279 0.81882 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AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.076232 0.000000 6.163821 2.246970 0.000000 6.166778 2.247126 2.288772 0.000000 6.719794 5.816498 4.541307 4.536448 0.000000 6.860725 4.220335 2.694232 2.685847 2.274964 0.000000 6.093752 4.545391 3.317317 3.311488 1.291353 1.283096 0.000000 4.102343 2.421780 2.454099 2.453981 3.706392 2.900384 2.576432 0.000000 4.600554 3.792132 3.196004 3.193674 2.383037 2.392292 1.496797 1.426206 0.000000 2.774298 2.640094 3.481402 3.483329 4.812956 4.307837 3.838165 1.414658 2.432025 0.000000 5.254161 1.425419 1.406726 1.406795 4.442121 2.804596 3.156901 1.526211 2.633703 2.494835 0.000000 4.083211 4.876929 4.506311 4.505082 2.696557 3.625897 2.458903 2.470532 1.412155 2.812957 3.911327 0.000000 1.807812 4.042670 4.701805 4.703558 4.955757 5.079367 4.286130 2.449637 2.792825 1.407420 3.808773 2.413136 0.000000 2.782902 4.994926 5.143025 5.143513 4.101624 4.833272 3.774230 2.866089 2.449934 2.458779 4.388602 1.406065 1.406333 0.000000 2.892696 2.188691 3.651452 3.654644 5.803496 5.005755 4.738943 2.172365 3.426991 1.091450 2.657391 3.904282 2.168899 3.440505 0.000000 4.964987 5.865147 5.241867 5.239707 2.275371 3.874701 2.595423 3.443471 2.153138 3.904965 4.783189 1.092577 3.417554 2.182842 4.996393 0.000000 2.926564 6.043892 6.210582 6.211185 4.730797 5.781521 4.637894 3.958834 3.443773 3.448940 5.480772 2.179017 2.179856 1.092764 4.340979 2.533690 0.000000 0.8323198 0.4426160 0.3063886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4465 NPrTT= 23307 LenC2= 4005 LenP2D= 13866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1231.93305550412 -1231.89845223698 0.034603267135 -1232.25972605534 -0.361273818355 -1232.26362572747 -0.003899672135 -1232.27451969551 -0.010893968039 -1232.28576267968 -0.011242984166 -1232.28748230872 -0.001719629040 -1232.28756586850 -0.000083559779 -1232.28757030489 -0.000004436393 -1232.28760673231 -0.000036427417 -1232.28760667648 0.000000055827 -1232.28760685594 -0.000000179452 -1232.28760700310 -0.000000147168 -1232.28760700674 -0.000000003639 -1232.28760700773 -0.000000000984 -1232.28760700794 -0.000000000210 -1232.28760700797 -0.000000000030 -1232.28760700797 -0.000000000005 -1232.28760701 18 1.229040398271e+03 -4.981895534498e+03 1.485458898359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28760372e+00 2.27955255e-01 2.91495747e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 0.035820749 -0.014647905 -0.000025514 0.021317427 -0.038200550 -0.000558892 -0.013434055 -0.009584723 0.045853088 -0.014018350 -0.010968161 -0.047052166 0.004251886 0.055126133 -0.000055427 -0.036014578 -0.005861739 0.000434221 -0.011177773 0.004953680 0.000099580 0.002561849 -0.011902538 0.001098307 0.022826474 -0.000105738 -0.000016750 0.000144369 -0.010120887 0.000035024 -0.000573814 0.011231023 0.000173431 0.008080815 0.010802361 -0.000051120 -0.021140375 0.009924682 0.000010243 0.005324557 0.009091379 0.000027028 -0.001325364 -0.004165409 0.000031184 -0.007105353 0.002575330 0.000001000 0.004461535 0.001853063 -0.000003237 0.055126133 0.016973319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1232.31787709390 -1232.31804577373 -0.000168679821 -1232.31804286242 0.000002911308 -1232.31804807117 -0.000005208753 -1232.31814026161 -0.000092190437 -1232.31813911051 0.000001151101 -1232.31814033188 -0.000001221375 -1232.31814033625 -0.000000004363 -1232.31814056274 -0.000000226496 -1232.31814056682 -0.000000004075 -1232.31814056701 -0.000000000189 -1232.31814056704 -0.000000000035 -1232.31814056705 -0.000000000015 -1232.31814057 13 1.227785358024e+03 -4.914411729618e+03 1.452525731840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.748332 -24.321395 -24.318960 -24.318830 -18.825430 -18.823228 -14.237626 -10.180095 -10.024184 -10.020644 -10.005279 -9.978680 -9.977109 -9.976091 -9.227225 -7.053227 -7.039359 -7.038518 -1.207898 -1.137669 -1.130697 -1.127637 -0.981756 -0.873551 -0.829055 -0.771013 -0.759442 -0.689060 -0.653851 -0.614076 -0.587795 -0.544769 -0.534957 -0.529069 -0.508244 -0.495191 -0.491410 -0.472779 -0.456026 -0.451921 -0.409213 -0.408257 -0.406828 -0.398300 -0.387690 -0.377535 -0.373332 -0.363972 -0.358574 -0.340960 -0.310878 -0.300845 -0.289264 -0.280710 -0.277060 -0.260704 -0.165754 -0.113958 -0.085614 -0.056289 -0.000198 0.015561 0.020389 0.037798 0.088871 0.089899 0.103466 0.112143 0.123697 0.155119 0.164827 0.167863 0.198187 0.207169 0.216665 0.228327 0.258639 0.259729 0.286907 0.290327 0.297912 0.309045 0.315563 0.337527 0.345403 0.346589 0.354574 0.358070 0.391985 0.404720 0.407737 0.428634 0.451052 0.452738 0.490002 0.526926 0.538073 0.557767 0.569689 0.581389 0.593584 0.626729 0.647041 0.650909 0.672819 0.699556 0.700337 0.728681 0.748924 0.768754 0.795405 0.796238 0.830152 0.854147 0.869795 0.893899 0.927274 0.944648 0.986128 0.989571 1.028668 1.041544 1.073723 1.082031 1.100540 1.144903 1.164119 1.195239 1.281679 1.353368 1.393817 1.538844 1.734477 1.778538 1.881575 2.182149 5.831996 5.865279 5.866768 8.773418 22.156449 22.366872 22.476415 22.518026 22.600000 22.627575 22.713204 31.316878 41.430616 41.535747 52.892579 52.933408 53.048557 217.676339 137.016851 37.166558 37.166439 37.166501 29.116084 29.116591 22.046713 15.965661 15.955887 15.954531 15.953983 15.953295 15.954343 15.953829 21.398257 20.478894 20.497644 20.498235 3.284397 2.528453 3.859725 3.856626 2.817975 1.731019 2.345593 1.777761 2.228337 2.226543 2.291735 1.898697 1.999127 2.221432 2.739859 2.478524 2.132327 1.708730 1.846735 1.809622 2.297108 1.487917 2.163901 1.777596 2.592942 2.937189 1.797238 3.102893 3.223610 2.796164 3.495873 1.854366 2.419691 1.419441 2.412431 2.421235 1.894988 2.654581 2.444504 1.638003 1.990894 2.765209 3.037228 2.309712 3.467165 3.977580 2.896132 1.621959 2.161876 1.774692 1.910748 2.486774 1.958133 1.942188 1.822734 2.115642 1.354820 1.249818 1.482419 1.761665 1.456128 1.862398 2.307994 1.775263 1.865065 1.533408 2.148899 1.564299 2.556674 1.968418 2.267457 1.682038 2.158761 2.050474 1.677185 2.446716 2.677371 2.784891 2.002076 3.217179 2.140322 2.334840 2.876380 2.742210 2.546587 3.203719 2.486339 2.456464 2.866456 2.808191 2.865594 2.638381 3.215331 2.549876 2.759725 2.815060 3.333367 2.892123 3.043730 2.942146 3.455959 3.042589 3.284280 3.063616 3.421372 3.113383 3.357993 3.566695 3.030124 3.175406 2.977881 3.753481 3.256871 4.853081 5.382250 6.324715 6.382989 6.486029 16.516353 16.531247 16.558643 34.865569 57.408324 57.393001 57.404059 57.406214 57.398894 57.397174 57.384346 80.066932 105.851510 105.838216 135.441696 135.434898 135.431991 561.933744 1.227785358024D+03 PT865.500S 2017-05-30T12:05:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F O O N C C C C C C C H H H 0.055168 -0.142329 -0.125605 -0.125464 -0.192891 -0.160165 0.023612 0.173705 0.306564 -0.291762 0.276604 -0.331922 -0.187038 -0.154740 0.299032 0.303714 0.273517 0.00000 -18.82323 -14.23763 -10.18010 -10.02418 -10.02064 -10.00528 -9.97868 -9.97711 -9.97609 -9.22723 -7.05323 -7.03936 -7.03852 -1.20790 -1.13767 -1.13070 -1.12764 -0.98176 -0.87355 -0.82905 -0.77101 -0.75944 -0.68906 -0.65385 -0.61408 -0.58780 -0.54477 -0.53496 -0.52907 -0.50824 -0.49519 -0.49141 -0.47278 -0.45603 -0.45192 -0.40921 -0.40826 -0.40683 -0.39830 -0.38769 -0.37754 -0.37333 -0.36397 -0.35857 -0.34096 -0.31088 -0.30085 -0.28926 -0.28071 -0.27706 -0.26070 -0.16575 -0.11396 -0.08561 -0.05629 -0.00020 0.01556 0.02039 0.03780 0.08887 0.08990 0.10347 0.11214 0.12370 0.15512 0.16483 0.16786 0.19819 0.20717 0.21666 0.22833 0.25864 0.25973 0.28691 0.29033 0.29791 0.30904 0.31556 0.33753 0.34540 0.34659 0.35457 0.35807 0.39199 0.40472 0.40774 0.42863 0.45105 0.45274 0.49000 0.52693 0.53807 0.55777 0.56969 0.58139 0.59358 0.62673 0.64704 0.65091 0.67282 0.69956 0.70034 0.72868 0.74892 0.76875 0.79541 0.79624 0.83015 0.85415 0.86980 0.89390 0.92727 0.94465 0.98613 0.98957 1.02867 1.04154 1.07372 1.08203 1.10054 1.14490 1.16412 1.19524 1.28168 1.35337 1.39382 1.53884 1.73448 1.77854 1.88157 2.18215 5.83200 5.86528 5.86677 8.77342 22.15645 22.36687 22.47642 22.51803 22.60000 22.62758 22.71320 31.31688 41.43062 41.53575 52.89258 52.93341 53.04856 217.67634 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74833 -24.32139 -24.31896 -24.31883 -18.82543 -18.82323 -14.23763 -10.18010 -10.02418 -10.02064 -10.00528 -9.97868 -9.97711 -9.97609 -9.22723 -7.05323 -7.03936 -7.03852 -1.20790 -1.13767 -1.13070 -1.12764 -0.98176 -0.87355 -0.82905 -0.77101 -0.75944 -0.68906 -0.65385 -0.61408 -0.58780 -0.54477 -0.53496 -0.52907 -0.50824 -0.49519 -0.49141 -0.47278 -0.45603 -0.45192 -0.40921 -0.40826 -0.40683 -0.39830 -0.38769 -0.37754 -0.37333 -0.36397 -0.35857 -0.34096 -0.31088 -0.30085 -0.28926 -0.28071 -0.27706 -0.26070 -0.16575 -0.11396 -0.08561 -0.05629 -0.00020 0.01556 0.02039 0.03780 0.08887 0.08990 0.10347 0.11214 0.12370 0.15512 0.16483 0.16786 0.19819 0.20717 0.21666 0.22833 0.25864 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-0.00006 0.02313 -0.00011 -0.00557 0.00000 0.00000 0.00001 -0.06178 -0.02424 -0.00008 0.01002 -0.01890 0.00107 -0.07413 0.01947 0.09491 -0.05366 -0.03899 -0.04812 -0.02217 -0.11177 -0.03669 -0.00013 0.06049 -0.00002 -0.06970 -0.00051 0.06384 0.00658 0.07937 -0.13856 0.00011 -0.01024 0.00004 -0.04190 -0.06346 0.04203 0.00061 0.03661 0.11135 -0.00070 -0.06197 0.00584 -0.07989 -0.00018 0.01631 0.11316 -0.07971 -0.04269 -0.00040 0.01529 0.00014 0.02003 0.00083 -0.01643 -0.01160 -0.00247 0.01197 0.00360 -0.02804 -0.12825 -0.15344 0.00277 0.02571 0.36796 0.21183 -0.01243 0.19481 -0.11182 -0.06684 0.00069 0.12752 0.38399 -0.07412 0.90441 -0.62374 -0.50861 -0.30675 0.73020 0.00612 -0.00931 -0.00005 0.02206 0.00399 -0.00001 0.01369 -0.01298 0.03353 0.02347 -0.00899 0.00713 0.00704 0.00070 0.00344 0.01692 0.00024 0.00134 -0.00101 0.00000 0.00015 -0.00002 0.00614 0.00014 0.00002 -0.00013 -0.00013 -0.00026 0.00029 0.00099 0.00062 0.00318 -0.00080 -0.00051 -0.00063 0.00211 0.00141 0.00386 -0.00014 0.00000 -0.00082 -0.00041 -0.00427 0.00000 -0.00237 -0.00980 -0.01034 -0.00639 0.00846 -0.00024 -0.00525 0.01482 0.00950 0.00496 0.00500 0.00005 -0.00980 0.06601 -0.00011 0.00347 0.06252 0.00237 0.00706 0.14498 -0.00371 -0.00003 0.08064 0.07051 -0.00031 -0.00391 -0.07135 -0.00006 0.00000 0.02325 0.00007 -0.00013 0.02047 -0.00011 -0.00448 0.00000 0.00009 0.00004 -0.23010 -0.14218 -0.00080 0.10701 -0.16351 0.01203 -0.77562 0.30757 0.43365 -0.17373 -0.26520 -0.65612 0.54154 -0.77713 -0.03959 -0.00051 0.39835 0.00037 -0.68263 -0.00633 0.80148 0.31248 0.25960 -2.90611 -0.00116 0.54340 -0.01706 0.26581 -0.45417 -0.40529 -0.01100 -0.54978 0.50625 -0.00547 -0.57852 0.24456 -0.47513 -0.00419 2.25319 2.05900 -1.75724 -0.44573 -0.00771 0.02013 0.00031 -0.09228 -0.00651 0.14578 -1.19584 0.69713 -0.20922 0.14318 -1.03385 -0.46452 -0.01974 -0.00188 -0.40618 -1.69660 -1.03467 0.11943 -1.80015 0.07710 0.43644 -0.00465 -0.27949 -0.17125 0.20859 -2.36181 2.09059 1.88433 1.46332 -2.22342 -0.30442 -0.29201 -0.00243 -0.17497 -0.20798 0.00009 0.06204 0.09540 -0.28262 -0.08871 0.05907 -0.10844 -0.10878 -0.03752 0.00633 -0.07611 -0.05479 0.00523 0.04663 0.00007 -0.00504 0.01617 -0.05776 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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1.09487 0.92657 1.78451 1.80051 1.80214 0.22853 0.22714 0.22765 0.69370 0.89859 0.91228 0.59189 0.89128 0.95880 1.13103 0.86123 1.03062 0.91147 1.37146 1.12883 1.41000 0.47527 0.34420 0.50524 1.13104 0.86121 1.03299 0.91402 1.30050 1.41670 1.18853 0.42407 0.49595 0.37345 1.13104 0.86121 1.03299 0.91407 1.29963 1.41678 1.18929 0.42358 0.49585 0.37395 1.13277 0.85880 0.99245 0.93194 1.37249 0.86939 1.04221 0.44686 0.18027 0.36957 1.13278 0.85877 0.99490 0.93807 1.04393 1.21187 1.02566 0.26162 0.34022 0.35587 1.15966 0.83047 0.89411 0.64451 0.98570 0.95603 0.96922 0.15233 0.07247 0.31029 1.17431 0.81398 0.75696 0.42140 0.90340 0.89382 0.81610 -0.07303 -0.12606 0.22558 1.17439 0.81388 0.76383 0.40352 0.81450 0.90700 0.84409 -0.05029 -0.17025 0.21069 1.17436 0.81399 0.75265 0.57769 0.89205 0.97472 0.75556 -0.06853 0.17626 0.20856 1.17486 0.81376 0.81287 0.34095 0.79416 0.78563 0.70419 0.09738 0.09626 0.07332 1.17439 0.81402 0.75969 0.55916 0.90636 0.97384 0.73354 0.04639 0.15234 0.20864 1.17450 0.81394 0.75268 0.66006 0.80123 0.93226 0.80176 -0.04632 -0.00289 0.24377 1.17439 0.81407 0.75675 0.53761 0.94699 0.91328 0.75445 0.09659 -0.02109 0.21153 0.50413 0.19021 0.50237 0.19478 0.50821 0.21529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F O O N C C C C C C C H H H 0.008876 -0.169351 -0.138457 -0.138401 -0.196757 -0.163694 0.025222 0.193535 0.288635 -0.257300 0.306619 -0.328368 -0.131003 -0.184569 0.305661 0.302850 0.276503 0.00000 2.04832130e+00 3.51202020e-01 1.74464226e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2063 0.8927 0.0044 5.2823 -91.8713 -87.8453 -85.6711 5.8309 -0.0032 0.0009 -3.4087 0.6173 2.7915 5.8309 -0.0032 0.0009 -68.5491 5.7892 -0.0096 0.1005 5.3388 0.0483 -35.0755 5.1600 0.0197 0.0237 -2488.1969 -1308.0628 -156.1057 123.9580 -0.6736 130.9192 -0.3432 -0.6679 -0.3196 -612.2493 -444.7337 -236.4252 -0.0243 -0.1474 15.8540 0 -1232.3181406 5.457E-9 2.388E-4 -2.534304,0.4589213,2.0753827,4.3351067,-0.0023616,0.0006829 C01 [X(C7H3Cl1F3N1O2)] 2.0483213 0.351202 0.0017446 @ -0.000406853 0.000182935 -0.000005258 -0.000392488 0.000070196 0.000001114 0.000087472 -0.000070764 -0.000090399 0.000169057 -0.000288719 0.000111896 0.000012952 0.000035686 -0.000082010 -0.000097252 -0.000081016 0.000017914 0.000038317 0.000111775 0.000241828 0.000629373 -0.000063629 -0.000031998 -0.000353869 0.000253214 -0.000055696 -0.000171524 0.000308705 0.000057908 -0.000480868 -0.000135740 -0.000149726 -0.000001952 -0.000131999 -0.000028861 0.000990329 -0.000439158 0.000000252 -0.000246493 0.000120732 0.000004078 0.000007804 0.000000701 -0.000000755 0.000189030 0.000033507 0.000005297 0.000026966 0.000093574 0.000004414 222.52860959999992 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000067052 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H3ClF3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.52860959999992 0 1 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24486.inp" -scrdir="/scratch/" chk=000067052-Freq.chk nprocshared=8 mem=31GB #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 000067052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 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 (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| 0.001005 0.000259 0.008750 0.002318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.164687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.7824738961 154 360 154 56 56 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.52860959999992 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.076232 0.000000 6.163821 2.246970 0.000000 6.166777 2.247127 2.288772 0.000000 6.719795 5.816498 4.541308 4.536448 0.000000 6.860725 4.220334 2.694232 2.685847 2.274964 0.000000 6.093753 4.545391 3.317318 3.311487 1.291353 1.283096 0.000000 4.102344 2.421780 2.454099 2.453980 3.706392 2.900384 2.576432 0.000000 4.600554 3.792131 3.196004 3.193673 2.383037 2.392292 1.496798 1.426205 0.000000 2.774299 2.640093 3.481402 3.483328 4.812956 4.307837 3.838165 1.414658 2.432025 0.000000 5.254161 1.425419 1.406725 1.406795 4.442122 2.804596 3.156901 1.526211 2.633702 2.494834 0.000000 4.083211 4.876928 4.506311 4.505082 2.696557 3.625897 2.458903 2.470532 1.412155 2.812957 3.911326 0.000000 1.807812 4.042670 4.701805 4.703558 4.955757 5.079367 4.286130 2.449638 2.792826 1.407421 3.808773 2.413136 0.000000 2.782903 4.994926 5.143025 5.143513 4.101624 4.833272 3.774231 2.866089 2.449935 2.458780 4.388603 1.406065 1.406333 0.000000 2.892697 2.188690 3.651451 3.654643 5.803496 5.005754 4.738943 2.172365 3.426990 1.091450 2.657391 3.904281 2.168899 3.440505 0.000000 4.964987 5.865146 5.241867 5.239706 2.275371 3.874702 2.595423 3.443470 2.153138 3.904966 4.783189 1.092577 3.417554 2.182842 4.996393 0.000000 2.926565 6.043892 6.210583 6.211185 4.730797 5.781522 4.637895 3.958835 3.443774 3.448941 5.480772 2.179017 2.179856 1.092765 4.340979 2.533690 0.000000 C7H3ClF3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.52860959999992 AuxInfo=1/0/N:14,12,10,13,8,9,11,1,2,3,4,7,5,6/E:(9,10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:17ClFFFO1O1NC3C3C3CC3C3C3HHH/rB:;;;;;s5s6;;s7s8;s8;s2s3s4s8;s9;s1s10;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.8323198 0.4426160 0.3063886 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= 4465 NPrTT= 23307 LenC2= 4005 LenP2D= 13866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1231.94333881340 -1231.82096200117 0.122376812223 -1232.22662395370 -0.405661952525 -1231.99997365516 0.226650298538 -1232.25938454606 -0.259410890902 -1232.31547237659 -0.056087830531 -1232.31744141884 -0.001969042245 -1232.31816920725 -0.000727788409 -1232.31818229017 -0.000013082917 -1232.31818391934 -0.000001629171 -1232.31823106301 -0.000047143673 -1232.31823053543 0.000000527580 -1232.31823073504 -0.000000199605 -1232.31823113644 -0.000000401408 -1232.31823145864 -0.000000322200 -1232.31823146116 -0.000000002520 -1232.31823146129 -0.000000000125 -1232.31823146133 -0.000000000040 -1232.31823146131 0.000000000014 -1232.31823146 19 1.227784963280e+03 -4.914411090365e+03 1.452525421728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182076. IVT= 92136 IEndB= 92136 NGot= 4160749568 MDV= 4089429353 LenX= 4089429353 LenY= 4089405196 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095337. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.02D-14 1.85D-09 XBig12= 4.55D+02 1.58D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.02D-14 1.85D-09 XBig12= 2.91D+02 3.39D+00. 51 vectors produced by pass 2 Test12= 1.02D-14 1.85D-09 XBig12= 1.21D+00 2.42D-01. 51 vectors produced by pass 3 Test12= 1.02D-14 1.85D-09 XBig12= 2.63D-03 8.18D-03. 51 vectors produced by pass 4 Test12= 1.02D-14 1.85D-09 XBig12= 1.18D-06 1.92D-04. 16 vectors produced by pass 5 Test12= 1.02D-14 1.85D-09 XBig12= 2.07D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.85D-09 XBig12= 3.21D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.19D-15 Solved reduced A of dimension 274 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.693 -10.285 112.375 0.000 0.022 44.627 327.619 -8.335 280.948 0.027 0.128 70.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.100S 2017-05-30T12:06:41.000+02:00 -100.74832 -24.32140 -24.31897 -24.31884 -18.82545 -18.82324 -14.23764 -10.18010 -10.02419 -10.02065 -10.00528 -9.97869 -9.97712 -9.97610 -9.22721 -7.05322 -7.03935 -7.03851 -1.20790 -1.13768 -1.13070 -1.12764 -0.98176 -0.87356 -0.82905 -0.77101 -0.75944 -0.68906 -0.65385 -0.61408 -0.58780 -0.54478 -0.53496 -0.52907 -0.50825 -0.49520 -0.49141 -0.47278 -0.45603 -0.45192 -0.40921 -0.40827 -0.40683 -0.39830 -0.38769 -0.37754 -0.37334 -0.36398 -0.35858 -0.34096 -0.31088 -0.30084 -0.28927 -0.28072 -0.27705 -0.26072 -0.16576 -0.11396 -0.08561 -0.05630 -0.00022 0.01556 0.02038 0.03779 0.08887 0.08989 0.10345 0.11213 0.12370 0.15511 0.16481 0.16788 0.19816 0.20720 0.21656 0.22836 0.25861 0.25974 0.28694 0.29029 0.29789 0.30898 0.31557 0.33751 0.34523 0.34661 0.35447 0.35802 0.39197 0.40469 0.40776 0.42863 0.45105 0.45271 0.48999 0.52692 0.53809 0.55777 0.56970 0.58139 0.59356 0.62672 0.64705 0.65091 0.67289 0.69956 0.70033 0.72870 0.74893 0.76876 0.79540 0.79629 0.83015 0.85417 0.86976 0.89388 0.92726 0.94464 0.98612 0.98961 1.02872 1.04157 1.07370 1.08206 1.10058 1.14489 1.16412 1.19525 1.28166 1.35338 1.39381 1.53884 1.73442 1.77853 1.88157 2.18215 5.83198 5.86529 5.86676 8.77342 22.15644 22.36687 22.47641 22.51802 22.59999 22.62757 22.71320 31.31686 41.43060 41.53573 52.89257 52.93340 53.04855 217.67635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F O O N C C C C C C C H H H 0.008880 -0.169357 -0.138424 -0.138371 -0.196740 -0.163592 0.025156 0.192988 0.288836 -0.257000 0.306549 -0.328351 -0.130956 -0.184574 0.305607 0.302836 0.276513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F O O N C C C C C C C 0.008880 -0.169357 -0.138424 -0.138371 -0.196740 -0.163592 0.025156 0.192988 0.288836 0.048607 0.306549 -0.025515 -0.130956 0.091939 0.00000 2.00593424e+00 5.42695524e-01 2.33958358e-04 1.55693310e+02 -1.02853330e+01 1.12375423e+02 -3.78200377e-05 2.18677399e-02 4.46267890e+01 -33.1018 -3.5325 -0.0020 -0.0017 -0.0012 3.8495 7.9371 76.1860 93.8527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.0197 76.1767 93.8488 145.7126 157.9858 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