Gaussian 09 GINC-KIMIK2035 CBGUSER 000055940 EM64L-G09RevD.01 24-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 235.5456127999999 0 1 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10108.inp" -scrdir="/scratch/" chk=000055940.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 000055940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 2 2 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 8 9 10 11 11 12 14 15 12 13 13 13 14 8 10 16 9 10 9 11 12 13 14 17 15 15 18 1.7003 1.3659 1.3658 1.3647 1.3404 1.3712 1.3671 1.0116 1.3759 1.3141 1.3921 1.3953 1.4051 1.4746 1.3988 1.084 1.4006 1.3969 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 14 1 1 9 2 2 2 3 3 4 5 5 11 12 12 14 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 16 16 10 9 11 11 8 12 12 7 13 13 14 17 17 9 15 15 3 4 10 4 10 10 11 15 15 14 18 18 107.7779 125.9718 126.2503 105.046 104.3942 132.2799 123.3259 110.825 130.0053 119.1697 111.9569 121.3013 126.7418 116.7404 121.8808 121.3789 117.4987 123.9994 118.5019 105.4763 105.9777 113.2734 105.9697 113.3373 112.1641 119.3308 119.4074 121.2618 121.0003 120.0186 118.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 1 1 9 9 5 5 11 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 11 9 11 7 13 7 13 8 12 6 13 7 12 7 12 14 17 14 17 1 15 1 15 2 3 4 2 3 4 5 15 5 15 14 18 14 18 12 18 12 18 0.0058 -179.9952 179.998 -0.0031 -0.0178 179.9747 179.9901 -0.0175 -0.0176 179.996 0.0215 -179.9705 0.0072 179.9953 -179.9919 -0.0038 179.991 0.0067 -0.0102 -179.9945 -0.0101 179.9894 -179.9956 0.0039 179.9957 -59.8767 60.0773 -0.0131 120.1146 -119.9315 -179.9798 0.0244 0.0047 -179.9912 -179.9903 -0.002 0.0102 179.9985 179.979 -0.0094 -0.0251 179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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= 26429 LenC2= 4453 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.38D-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 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01710 0.02048 0.02070 0.02076 0.02099 0.02102 0.02116 0.02117 0.02127 0.02133 0.02140 0.02382 0.10569 0.10641 0.15604 0.16011 0.16030 0.18503 0.23542 0.24077 0.24759 0.25000 0.25000 0.25000 0.25000 0.25064 0.25434 0.28650 0.31864 0.35115 0.35542 0.36833 0.39603 0.41820 0.43817 0.45039 0.45724 0.45743 0.46016 0.46301 0.47359 0.49851 0.50810 0.51899 0.52786 0.55542 0.61217 RFO step: Lambda=-2.46393178D-05 EMin= 1.10219697D-02 1 2 3 0.00145001 0.00000329 0.00000000 0.00000243 0.00000070 0.00000070 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 A31 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 3.40090 2.63104 2.69724 2.69763 2.65368 2.64009 2.64924 1.92756 2.65792 2.52935 2.72759 2.66490 2.67703 2.82330 2.64681 2.06389 2.64973 2.68175 2.06495 1.86476 2.21540 2.20302 1.81951 1.82515 2.30393 2.15410 1.93275 2.27854 2.07189 1.98260 2.10328 2.19731 1.99749 2.17299 2.11271 2.10073 2.09653 2.08592 1.88313 1.88253 1.97680 1.83322 1.94035 1.94087 2.06125 2.04004 2.18190 2.07507 2.12201 2.08611 -0.00014 3.14154 -3.14138 0.00029 0.00022 -3.14144 3.14147 -0.00019 0.00010 -3.14154 -0.00020 3.14147 0.00003 -3.14152 3.14154 -0.00001 3.14155 -0.00005 0.00006 -3.14155 -0.00006 -3.14156 3.14148 -0.00002 3.14055 -1.01889 1.01719 -0.00112 2.12263 -2.12448 3.14158 -0.00009 -0.00001 3.14152 -3.14151 0.00005 0.00000 3.14156 3.14159 0.00002 0.00006 -3.14150 0.00005 -0.00223 -0.00006 -0.00015 0.00020 -0.00073 -0.00079 -0.00017 -0.00065 -0.00053 -0.00061 -0.00011 -0.00038 -0.00018 -0.00003 -0.00009 0.00010 -0.00029 -0.00021 0.00033 -0.00009 -0.00024 0.00024 -0.00011 0.00016 -0.00005 -0.00012 0.00017 -0.00005 -0.00034 0.00027 0.00007 0.00020 -0.00015 -0.00005 -0.00052 0.00025 0.00027 -0.00033 -0.00023 0.00078 -0.00033 0.00008 -0.00007 -0.00023 0.00039 -0.00016 -0.00021 0.00004 0.00018 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00019 -0.00020 0.00001 0.00020 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 -0.00081 0.00093 0.00089 0.00133 -0.00015 -0.00035 -0.00003 -0.00002 -0.00007 -0.00002 -0.00008 -0.00066 -0.00122 -0.00019 -0.00021 -0.00013 -0.00029 -0.00028 -0.00018 0.00049 -0.00031 -0.00004 0.00022 -0.00006 -0.00016 -0.00022 0.00046 -0.00024 0.00022 -0.00026 0.00004 -0.00022 0.00032 -0.00011 -0.00026 -0.00071 0.00097 0.00026 0.00021 0.00013 0.00017 -0.00039 -0.00036 -0.00042 -0.00040 0.00082 -0.00117 0.00088 0.00028 -0.00003 -0.00001 -0.00003 -0.00002 0.00006 -0.00005 0.00006 -0.00004 0.00004 0.00002 -0.00006 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00017 -0.00009 -0.00010 0.00005 -0.00021 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00017 -0.00414 -0.00008 -0.00025 0.00022 -0.00133 -0.00133 -0.00033 -0.00117 -0.00070 -0.00104 -0.00016 -0.00055 0.00009 0.00005 -0.00012 0.00035 -0.00033 -0.00050 0.00135 -0.00027 -0.00108 0.00106 -0.00048 0.00078 -0.00030 -0.00037 0.00060 -0.00024 -0.00157 0.00129 0.00028 0.00085 -0.00076 -0.00009 -0.00189 0.00108 0.00081 -0.00063 -0.00013 0.00388 -0.00282 -0.00014 -0.00066 -0.00101 0.00162 -0.00062 -0.00050 -0.00033 0.00083 0.00026 0.00018 -0.00005 -0.00013 -0.00049 -0.00037 -0.00018 -0.00007 -0.00030 -0.00020 0.00048 0.00036 0.00002 -0.00006 0.00009 0.00001 0.00005 0.00004 -0.00004 -0.00005 0.00004 -0.00010 0.00014 0.00000 0.00003 0.00190 -0.00211 0.00016 0.00203 -0.00198 -0.00004 0.00008 -0.00003 0.00008 -0.00011 -0.00007 0.00003 0.00007 0.00004 0.00000 -0.00007 -0.00011 0.00190 -0.00494 0.00084 0.00064 0.00155 -0.00149 -0.00167 -0.00036 -0.00118 -0.00077 -0.00106 -0.00024 -0.00120 -0.00113 -0.00014 -0.00033 0.00023 -0.00062 -0.00078 0.00116 0.00022 -0.00138 0.00102 -0.00026 0.00072 -0.00046 -0.00058 0.00106 -0.00048 -0.00135 0.00103 0.00032 0.00063 -0.00044 -0.00020 -0.00215 0.00037 0.00177 -0.00036 0.00008 0.00401 -0.00265 -0.00053 -0.00103 -0.00142 0.00123 0.00020 -0.00166 0.00055 0.00112 0.00023 0.00017 -0.00008 -0.00014 -0.00043 -0.00042 -0.00012 -0.00011 -0.00026 -0.00018 0.00042 0.00041 0.00001 -0.00005 0.00007 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00004 -0.00008 0.00012 0.00000 0.00005 0.00207 -0.00219 0.00006 0.00208 -0.00218 -0.00003 0.00007 -0.00003 0.00008 -0.00009 -0.00006 0.00003 0.00006 0.00003 0.00000 -0.00007 -0.00010 3.40281 2.62610 2.69808 2.69826 2.65523 2.63861 2.64757 1.92720 2.65673 2.52859 2.72653 2.66466 2.67582 2.82217 2.64667 2.06356 2.64996 2.68113 2.06417 1.86593 2.21562 2.20164 1.82053 1.82489 2.30465 2.15364 1.93217 2.27960 2.07141 1.98125 2.10431 2.19763 1.99813 2.17255 2.11251 2.09858 2.09691 2.08770 1.88276 1.88262 1.98082 1.83057 1.93982 1.93984 2.05983 2.04126 2.18209 2.07340 2.12255 2.08723 0.00009 -3.14148 -3.14146 0.00015 -0.00020 3.14133 3.14135 -0.00031 -0.00015 3.14146 0.00022 -3.14131 0.00004 -3.14158 -3.14157 0.00000 3.14159 -0.00002 0.00002 -3.14159 -0.00002 3.14154 -3.14158 -0.00002 3.14060 -1.01681 1.01500 -0.00106 2.12471 -2.12666 3.14155 -0.00001 -0.00003 -3.14159 3.14159 -0.00001 0.00003 -3.14157 -3.14157 0.00003 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002230 0.000329 0.005498 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392418e-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 8 9 10 11 11 12 14 15 12 13 13 13 14 8 10 16 9 10 9 11 12 13 14 17 15 15 18 1.7997 1.3923 1.4273 1.4275 1.4043 1.3971 1.4019 1.02 1.4065 1.3385 1.4434 1.4102 1.4166 1.494 1.4006 1.0922 1.4022 1.4191 1.0927 -DE/DX = 0.0001|-DE/DX = -0.0022|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A31 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 14 1 1 9 2 2 2 3 3 4 5 5 11 12 12 14 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 16 16 10 9 11 11 8 12 12 7 13 13 14 17 17 9 15 15 3 4 10 4 10 10 11 15 15 14 18 18 106.8431 126.9331 126.2238 104.2504 104.5733 132.0056 123.4211 110.7387 130.5508 118.7105 113.5945 120.5091 125.8963 114.4478 124.503 121.0492 120.363 120.1224 119.5146 107.8952 107.8612 113.2625 105.0357 111.1738 111.2036 118.101 116.8856 125.0134 118.8925 121.5819 119.5255 -DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 1 1 9 9 5 5 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 11 9 11 7 13 7 13 8 12 6 13 7 12 7 12 14 17 14 17 1 15 1 15 2 3 4 2 3 4 5 15 5 15 14 18 14 18 12 18 12 -0.0079 -180.0032 -179.9879 0.0168 0.0128 180.0089 179.9929 -0.011 0.0059 180.0031 -0.0114 -180.0073 0.0015 -179.9961 -180.0028 -0.0003 179.9977 -0.0029 0.0032 -179.9974 -0.0032 180.0017 -180.0062 -0.0013 179.9403 -58.378 58.2807 -0.0641 121.6176 -121.7237 179.999 -0.0049 -0.0004 -180.0043 180.0047 0.0031 -0.0001 -180.0017 -180.0004 0.0012 0.0035 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 0 235.5456127999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.545328 0.000000 6.459794 2.174091 0.000000 6.441174 2.180398 2.180248 0.000000 5.104784 8.115510 7.722701 7.699043 0.000000 4.819788 3.645991 2.982856 2.962644 4.875870 0.000000 3.108116 2.807643 3.443379 3.426099 5.489913 2.222497 0.000000 3.955787 4.569926 4.207028 4.184759 3.609771 1.371193 2.278804 0.000000 2.659278 4.140242 4.381907 4.360840 4.131180 2.183354 1.375936 1.392066 0.000000 4.383808 2.373094 2.373928 2.356927 5.802731 1.367111 1.314145 2.212212 2.135173 0.000000 4.543138 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74382 1.22403 0.97463 1.00922 1.09561 0.91419 1.80428 1.78257 1.80192 0.22640 0.22827 0.22731 0.95208 0.67458 0.91364 0.92646 0.49389 0.93618 1.13100 0.86122 1.03310 0.89849 1.34653 1.16831 1.41272 0.43890 0.32956 0.49269 1.13099 0.86126 1.02968 0.90379 1.36935 1.34123 1.22178 0.45833 0.45152 0.36651 1.13098 0.86126 1.02964 0.90343 1.37586 1.33959 1.21750 0.46148 0.45108 0.36341 1.13093 0.86134 1.02578 0.90640 1.18825 1.35949 1.39425 0.35178 0.44822 0.49422 1.15907 0.83109 0.83270 0.71362 0.98924 1.01408 1.15304 0.09112 0.17467 0.44562 1.15973 0.83028 0.88922 0.74304 0.93132 1.13908 0.86776 -0.07383 0.20769 0.26544 1.17423 0.81392 0.76422 0.23188 0.86142 0.93933 0.84191 -0.10754 -0.10493 0.19401 1.17417 0.81386 0.75912 0.33035 0.88871 0.90963 0.86648 -0.17737 0.04348 0.21230 1.17416 0.81420 0.77398 0.25497 0.89954 0.84485 0.89505 -0.08241 0.17281 0.21109 1.17420 0.81418 0.73810 0.55413 0.89337 0.94935 0.83693 0.13479 0.20980 0.25795 1.17431 0.81388 0.74136 0.72184 0.96129 0.82062 0.83084 0.08288 -0.06127 0.24664 1.17466 0.81380 0.81541 0.29764 0.92438 0.72104 0.72183 0.11941 0.07759 0.06792 1.17441 0.81400 0.78180 0.25998 0.76813 0.91727 0.84332 -0.03723 -0.10256 0.18597 1.17426 0.81410 0.74475 0.53449 0.93984 0.90503 0.81736 0.17017 0.09048 0.24055 0.48864 0.17340 0.51189 0.21791 0.50834 0.21242 -1.7772 3.7668 -0.0098 4.1650 -100.3598 -86.2637 -91.4759 6.7025 -0.0107 -0.0126 -7.6600 6.4361 1.2239 6.7025 -0.0107 -0.0126 20.3639 87.4084 -0.0270 14.0652 0.8489 0.0839 12.8260 17.7310 -0.0141 -0.0190 -3389.7648 -1131.0215 -156.0630 -16.7305 0.4667 -99.6864 0.0164 -0.0690 0.0554 -756.4421 -577.9074 -232.8799 0.0535 -0.0202 -44.5348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5456127999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.741078 0.000000 6.684145 2.279684 0.000000 6.685620 2.279361 2.265438 0.000000 5.183933 8.227413 7.792567 7.792707 0.000000 5.027331 3.711905 2.991651 2.991554 4.948633 0.000000 3.276682 2.835381 3.502652 3.503873 5.578197 2.293256 0.000000 4.130856 4.644347 4.237221 4.237435 3.655514 1.397077 2.345072 0.000000 2.796972 4.197119 4.438960 4.439820 4.189335 2.247209 1.406509 1.443377 0.000000 4.569421 2.411150 2.410357 2.410955 5.879535 1.401918 1.338477 2.247711 2.167168 0.000000 4.701021 6.047257 5.452467 5.452459 2.405539 2.564643 3.687873 1.410207 2.512814 3.640954 0.000000 1.799680 5.389340 5.801748 5.802753 3.689559 3.586034 2.564333 2.460621 1.416621 3.562839 2.901363 0.000000 5.774726 1.392288 1.427316 1.427524 7.324732 2.514786 2.523607 3.669787 3.630432 1.494027 5.015127 4.992145 0.000000 4.096496 6.847408 6.544916 6.545209 1.404268 3.728984 4.174317 2.363336 2.785760 4.531611 1.400630 2.429584 6.000781 0.000000 2.781682 6.619017 6.734419 6.735145 2.405872 4.166033 3.790837 2.801146 2.435170 4.549607 2.501316 1.402178 6.037637 1.419120 0.000000 6.035946 4.154381 2.958648 2.957728 5.352252 1.020021 3.264051 2.169065 3.244399 2.167001 2.962845 4.536957 2.801911 4.293289 4.961071 0.000000 5.792334 6.651739 5.752152 5.751780 2.642820 2.967006 4.564243 2.219543 3.521955 4.257380 1.092165 3.992846 5.479980 2.175446 3.481349 2.993328 0.000000 2.944878 7.561047 7.779398 7.780225 2.610142 5.258232 4.727013 3.892794 3.438448 5.589906 3.467856 2.182895 7.066996 2.176320 1.092727 6.048791 4.349611 0.000000 0.8640042 0.3003384 0.2328805 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= 159 159 159 159 159 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= 26429 LenC2= 4418 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.01D-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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.37478659240 -1274.37029314236 0.004493450033 -1274.57450731851 -0.204214176143 -1274.57863838370 -0.004131065193 -1274.60061913875 -0.021980755051 -1274.60286112227 -0.002241983516 -1274.60299801500 -0.000136892739 -1274.60301369859 -0.000015683580 -1274.60301563919 -0.000001940609 -1274.60295986943 0.000055769766 -1274.60296011485 -0.000000245419 -1274.60296004562 0.000000069227 -1274.60296014142 -0.000000095803 -1274.60296014391 -0.000000002489 -1274.60296014401 -0.000000000101 -1274.60296014404 -0.000000000030 -1274.60296014405 -0.000000000010 -1274.60296014 17 1.271076622502e+03 -5.197011464603e+03 1.558464277161e+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. -6.99207430e-01 1.48195746e+00 -3.87306201e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 9 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 -0.004563820 -0.049766357 0.000022405 0.007146212 -0.032816859 0.000566441 0.009486252 0.027240922 -0.037877735 0.011168374 0.027261450 0.038972647 -0.040143903 0.020549196 -0.000012241 0.006435571 0.034755346 -0.000054682 0.010965970 -0.034689058 -0.000202190 -0.014343548 0.021754442 0.000000424 -0.012683191 -0.021745497 0.000141495 0.008736891 -0.001941257 -0.001403716 -0.005058188 0.013853566 -0.000023438 -0.002596666 0.037135782 0.000025563 -0.010411810 -0.023095798 -0.000182005 0.047801259 -0.007479765 0.000036741 -0.007870264 -0.022209296 -0.000022038 0.002730328 0.007013817 0.000019588 -0.002755700 0.006746365 -0.000000872 -0.004043766 -0.002566999 -0.000006387 0.049766357 0.019029698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.62417968580 -1274.62428574694 -0.000106061143 -1274.62426954014 0.000016206805 -1274.62430922444 -0.000039684299 -1274.62431124092 -0.000002016488 -1274.62431135228 -0.000000111357 -1274.62431136706 -0.000000014776 -1274.62431136751 -0.000000000452 -1274.62431136774 -0.000000000234 -1274.62431136774 0.000000000001 -1274.62431137 10 1.269831519732e+03 -5.147319851184e+03 1.534467406407e+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 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 -100.725669 -24.329101 -24.323745 -24.323700 -24.301057 -14.104977 -14.044707 -10.183108 -10.027642 -10.024831 -10.003314 -10.001442 -9.978912 -9.956724 -9.951087 -9.204462 -7.030698 -7.016542 -7.015559 -1.211242 -1.138393 -1.131129 -1.128745 -0.991280 -0.863481 -0.838874 -0.794018 -0.749155 -0.710841 -0.680351 -0.622192 -0.604724 -0.594253 -0.551723 -0.540142 -0.538798 -0.519077 -0.497876 -0.471696 -0.463020 -0.447629 -0.436118 -0.416059 -0.411095 -0.408391 -0.407233 -0.388012 -0.380392 -0.380091 -0.372953 -0.364301 -0.356871 -0.344596 -0.321470 -0.294335 -0.286710 -0.267536 -0.253616 -0.237922 -0.108365 -0.065086 -0.046512 -0.037087 -0.005199 0.022438 0.026955 0.038263 0.062410 0.071645 0.088404 0.105644 0.125001 0.146273 0.155612 0.162277 0.184022 0.206147 0.222048 0.228739 0.246305 0.262063 0.275577 0.290385 0.299041 0.299323 0.303213 0.307905 0.324537 0.340425 0.349533 0.359204 0.365101 0.365317 0.371513 0.380809 0.394769 0.410682 0.432890 0.436666 0.470463 0.473535 0.497369 0.510722 0.530770 0.546135 0.586303 0.590544 0.605379 0.633181 0.653791 0.685965 0.687318 0.708381 0.726190 0.752434 0.758371 0.785048 0.826644 0.850533 0.856241 0.864788 0.875517 0.892200 0.911062 0.931490 0.943109 0.953555 0.987660 0.989564 1.023790 1.045269 1.071986 1.072799 1.106883 1.136649 1.149614 1.224155 1.237417 1.336496 1.391658 1.469616 1.749034 1.848025 1.913620 2.180752 5.857356 5.889777 5.892902 8.825742 22.198505 22.345931 22.450418 22.479020 22.525190 22.604959 22.631349 22.729306 31.435650 31.514428 52.875379 52.913277 52.965359 53.042126 217.731742 137.016862 37.166183 37.166976 37.167142 37.167748 22.044333 22.046465 15.965097 15.957880 15.953669 15.955643 15.954149 15.952314 15.954021 15.953842 21.398443 20.478729 20.497804 20.498710 3.294010 3.856091 3.664337 3.883025 1.812753 2.094279 1.889404 2.368086 1.985080 2.053046 2.303526 1.698869 2.187655 2.031508 1.914960 2.595508 2.670639 2.070006 1.849377 1.789661 2.065474 1.299577 1.700276 2.268530 2.561492 2.393257 3.063380 2.141526 3.173200 3.335410 2.885030 3.511135 1.732787 2.898967 1.682190 2.073733 2.417331 2.009960 1.593576 1.801100 2.042718 1.764158 2.007857 2.794908 2.970298 3.216018 2.792771 2.674523 3.074848 2.138666 1.623427 1.873658 1.596283 1.801066 1.754719 1.975606 1.630046 2.216301 1.818609 1.282673 1.263721 1.450780 1.893168 2.010628 2.017834 1.394249 1.916856 1.427362 1.864221 2.392194 1.788757 1.488142 1.461979 2.633254 2.456728 2.111681 1.944411 2.451151 1.563352 2.905469 2.113845 1.818640 2.568766 2.849990 1.808565 2.313614 2.837227 2.235287 2.907730 2.612090 2.420297 3.122412 2.632857 2.729888 2.913856 3.314190 2.849636 3.033566 2.927206 2.859829 2.871687 3.369557 3.336374 2.887951 2.803919 3.453135 3.061316 2.988357 3.101327 3.097858 3.026677 2.955720 3.435802 3.276172 2.982357 3.175942 3.386834 3.138318 3.178970 3.156646 3.859513 4.148299 6.293457 6.365846 6.409948 6.477079 16.516209 16.542314 16.549773 34.878083 57.403988 57.407503 57.399650 57.392475 57.406817 57.397117 57.398761 57.384038 80.071833 80.068288 135.443083 135.437328 135.434590 135.431683 561.969427 1.269831519732D+03 PT450.100S 2017-05-24T20:58:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F F N N C C C C C C C C H H H 0.070925 -0.112530 -0.134427 -0.134245 -0.160671 -0.404264 0.040267 0.391548 0.179277 0.041752 -0.562808 -0.332405 0.266312 0.394909 -0.431036 0.337959 0.270205 0.279232 0.00000 -14.10498 -14.04471 -10.18311 -10.02764 -10.02483 -10.00331 -10.00144 -9.97891 -9.95672 -9.95109 -9.20446 -7.03070 -7.01654 -7.01556 -1.21124 -1.13839 -1.13113 -1.12875 -0.99128 -0.86348 -0.83887 -0.79402 -0.74916 -0.71084 -0.68035 -0.62219 -0.60472 -0.59425 -0.55172 -0.54014 -0.53880 -0.51908 -0.49788 -0.47170 -0.46302 -0.44763 -0.43612 -0.41606 -0.41110 -0.40839 -0.40723 -0.38801 -0.38039 -0.38009 -0.37295 -0.36430 -0.35687 -0.34460 -0.32147 -0.29433 -0.28671 -0.26754 -0.25362 -0.23792 -0.10837 -0.06509 -0.04651 -0.03709 -0.00520 0.02244 0.02695 0.03826 0.06241 0.07164 0.08840 0.10564 0.12500 0.14627 0.15561 0.16228 0.18402 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-0.01565 0.00684 -0.06526 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.22400 0.97496 1.00963 1.09581 0.92240 1.80406 1.78083 1.80227 0.22680 0.22894 0.22760 0.94466 0.64538 0.91444 0.94957 0.53309 0.95782 1.13104 0.86119 1.03555 0.90670 1.35210 1.14723 1.40777 0.44352 0.33700 0.49118 1.13105 0.86123 1.03169 0.91449 1.37835 1.32090 1.20384 0.47400 0.45749 0.38478 1.13105 0.86123 1.03169 0.91450 1.37838 1.32047 1.20420 0.47408 0.45728 0.38507 1.13099 0.86131 1.02718 0.91657 1.16441 1.35524 1.39545 0.37326 0.46343 0.50563 1.15913 0.83110 0.82960 0.73919 0.97416 1.00089 1.14750 0.11111 0.18905 0.45010 1.15987 0.83016 0.89697 0.77993 0.91611 1.11459 0.86002 -0.04845 0.20525 0.27082 1.17432 0.81399 0.76238 0.28555 0.84641 0.91796 0.83157 -0.10627 -0.11160 0.20402 1.17427 0.81394 0.75710 0.37832 0.87706 0.88489 0.85783 -0.16559 0.02716 0.22038 1.17426 0.81424 0.77461 0.26925 0.88264 0.82862 0.88484 -0.11796 0.14729 0.21892 1.17424 0.81420 0.73966 0.56399 0.88567 0.94870 0.83015 0.13720 0.19062 0.25105 1.17444 0.81389 0.73666 0.77114 0.94865 0.77875 0.82060 0.03269 -0.05781 0.24420 1.17484 0.81376 0.80716 0.38820 0.89785 0.69729 0.69934 0.11374 0.07547 0.06823 1.17453 0.81398 0.78236 0.32227 0.74300 0.90111 0.83601 -0.04869 -0.12141 0.19593 1.17430 0.81411 0.74706 0.54916 0.94153 0.89342 0.80883 0.16211 0.09866 0.23730 0.48254 0.17356 0.50572 0.21846 0.50361 0.20986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F F N N C C C C C C C C H H H 0.013891 -0.113279 -0.157817 -0.157931 -0.193482 -0.431829 0.014731 0.381671 0.174654 0.123293 -0.535479 -0.263208 0.264123 0.400902 -0.426481 0.343898 0.275813 0.286528 0.00000 -6.32499981e-01 1.48686747e+00 -6.23317898e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6077 3.7792 -0.0016 4.1070 -101.9790 -86.9061 -92.3066 6.0279 -0.0074 0.0020 -8.2484 6.8245 1.4239 6.0279 -0.0074 0.0020 26.8891 95.4046 0.0167 15.3439 -2.9669 -0.0122 13.2836 19.0527 -0.0036 -0.0117 -3521.5991 -1208.6670 -163.1574 -36.3468 -0.9270 -126.8187 -0.0338 -0.8199 -0.0372 -790.0255 -599.4447 -248.9835 0.0401 -0.2904 -53.9569 0 -1274.6243114 8.541E-9 5.836E-4 -6.1325011,5.0738502,1.0586509,4.481609,-0.0055293,0.0014732 C01 [X(C8H3Cl1F4N2)] -0.6325 1.4868675 -0.0006233 @ 0.000225696 -0.000052675 0.000002300 -0.000606493 0.002185708 -0.000041598 0.000126171 0.000082580 0.000178835 0.000021162 0.000076760 -0.000247359 -0.000069194 0.000301265 0.000000712 -0.000585136 -0.001167914 0.000018800 -0.000478255 0.000979387 0.000024087 0.000667603 0.000080536 -0.000010377 0.000383529 -0.000303388 -0.000010470 0.000029818 0.000766746 0.000028524 -0.000065830 -0.000220534 0.000003762 0.000056198 0.000606500 -0.000006922 0.000300552 -0.002788423 0.000059826 -0.000000288 -0.000522619 -0.000005237 -0.000298056 0.000211949 0.000002569 0.000015323 -0.000190409 0.000000510 0.000056579 -0.000088841 0.000000708 0.000220621 0.000043373 0.000001330 235.5456127999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000055940 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3ClF4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.5456127999999 0 1 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27700.inp" -scrdir="/scratch/" chk=000055940-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 000055940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 2 2 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| 0.002791 0.000582 0.008048 0.002794 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.986932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3966197538 164 384 164 59 59 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 0 235.5456127999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.741079 0.000000 6.684145 2.279683 0.000000 6.685620 2.279362 2.265437 0.000000 5.183933 8.227413 7.792567 7.792707 0.000000 5.027332 3.711906 2.991651 2.991555 4.948633 0.000000 3.276683 2.835381 3.502651 3.503872 5.578197 2.293256 0.000000 4.130856 4.644348 4.237222 4.237435 3.655514 1.397077 2.345072 0.000000 2.796972 4.197119 4.438960 4.439820 4.189336 2.247209 1.406508 1.443378 0.000000 4.569422 2.411150 2.410357 2.410955 5.879535 1.401918 1.338477 2.247711 2.167168 0.000000 4.701021 6.047257 5.452467 5.452459 2.405539 2.564643 3.687873 1.410206 2.512814 3.640954 0.000000 1.799681 5.389341 5.801748 5.802753 3.689559 3.586034 2.564334 2.460621 1.416621 3.562840 2.901362 0.000000 5.774727 1.392289 1.427315 1.427524 7.324732 2.514786 2.523606 3.669787 3.630432 1.494027 5.015127 4.992145 0.000000 4.096496 6.847408 6.544916 6.545209 1.404268 3.728984 4.174317 2.363336 2.785760 4.531610 1.400629 2.429584 6.000781 0.000000 2.781683 6.619017 6.734419 6.735145 2.405871 4.166033 3.790838 2.801146 2.435171 4.549607 2.501316 1.402178 6.037638 1.419120 0.000000 6.035946 4.154382 2.958648 2.957728 5.352251 1.020021 3.264050 2.169064 3.244399 2.167001 2.962845 4.536956 2.801911 4.293288 4.961071 0.000000 5.792335 6.651739 5.752152 5.751779 2.642821 2.967005 4.564243 2.219543 3.521956 4.257380 1.092165 3.992847 5.479979 2.175447 3.481350 2.993327 0.000000 2.944878 7.561047 7.779397 7.780224 2.610141 5.258231 4.727013 3.892793 3.438448 5.589905 3.467855 2.182894 7.066995 2.176319 1.092726 6.048790 4.349611 0.000000 C8H3ClF4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5456127999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,1,5,2,3,4,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s2s3s4s10;s5s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.8640042 0.3003384 0.2328805 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= 26429 LenC2= 4418 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.01D-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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.40271394568 -1274.37027365565 0.032440290033 -1274.59484030296 -0.224566647315 -1274.59419780205 0.000642500918 -1274.62178678261 -0.027588980562 -1274.62415275013 -0.002365967519 -1274.62427769096 -0.000124940828 -1274.62429779983 -0.000020108878 -1274.62430041250 -0.000002612665 -1274.62433978966 -0.000039377158 -1274.62433997091 -0.000000181256 -1274.62433992418 0.000000046736 -1274.62434003182 -0.000000107641 -1274.62434003836 -0.000000006540 -1274.62434003976 -0.000000001406 -1274.62434003982 -0.000000000055 -1274.62434003981 0.000000000008 -1274.62434003982 -0.000000000014 -1274.62434004 18 1.269831313589e+03 -5.147319270562e+03 1.534466997180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 939524096 MDV= 847885376 LenX= 847885376 LenY= 847858039 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788910. 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= 1.09D-14 1.75D-09 XBig12= 3.89D+02 1.28D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 1.02D+02 1.90D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 9.28D-01 2.07D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 1.09D-03 5.24D-03. 53 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 4.49D-07 8.71D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 8.54D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 1.86D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.910 -1.373 128.381 0.001 -0.001 49.560 309.150 -3.039 281.390 0.009 -0.003 78.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.600S 2017-05-24T21:01:49.000+02:00 -100.72569 -24.32910 -24.32375 -24.32371 -24.30106 -14.10498 -14.04471 -10.18311 -10.02764 -10.02484 -10.00331 -10.00144 -9.97892 -9.95672 -9.95109 -9.20448 -7.03072 -7.01656 -7.01558 -1.21124 -1.13839 -1.13113 -1.12875 -0.99129 -0.86348 -0.83888 -0.79402 -0.74916 -0.71084 -0.68035 -0.62219 -0.60472 -0.59426 -0.55172 -0.54014 -0.53880 -0.51908 -0.49788 -0.47170 -0.46302 -0.44763 -0.43612 -0.41606 -0.41110 -0.40839 -0.40723 -0.38801 -0.38040 -0.38009 -0.37295 -0.36430 -0.35687 -0.34460 -0.32147 -0.29434 -0.28672 -0.26754 -0.25362 -0.23793 -0.10837 -0.06509 -0.04651 -0.03709 -0.00521 0.02244 0.02696 0.03827 0.06241 0.07164 0.08840 0.10565 0.12500 0.14626 0.15563 0.16227 0.18403 0.20615 0.22205 0.22874 0.24629 0.26205 0.27556 0.29038 0.29902 0.29933 0.30323 0.30792 0.32456 0.34044 0.34954 0.35920 0.36510 0.36533 0.37150 0.38080 0.39474 0.41068 0.43288 0.43666 0.47048 0.47353 0.49734 0.51070 0.53074 0.54613 0.58628 0.59056 0.60538 0.63320 0.65374 0.68596 0.68729 0.70836 0.72619 0.75244 0.75832 0.78504 0.82665 0.85055 0.85622 0.86478 0.87550 0.89219 0.91106 0.93149 0.94312 0.95355 0.98768 0.98959 1.02377 1.04525 1.07199 1.07277 1.10683 1.13664 1.14965 1.22415 1.23741 1.33649 1.39166 1.46963 1.74907 1.84799 1.91364 2.18076 5.85734 5.88974 5.89289 8.82572 22.19850 22.34593 22.45041 22.47902 22.52519 22.60496 22.63135 22.72930 31.43565 31.51442 52.87537 52.91327 52.96535 53.04212 217.73172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F F N N C C C C C C C C H H H 0.013848 -0.113293 -0.157802 -0.157917 -0.193492 -0.431837 0.014781 0.381734 0.174472 0.123199 -0.535444 -0.263133 0.264189 0.400841 -0.426398 0.343913 0.275815 0.286525 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 F F F F N N C C C C C C C C 0.013848 -0.113293 -0.157802 -0.157917 -0.193492 -0.087924 0.014781 0.381734 0.174472 0.123199 -0.259629 -0.263133 0.264189 0.400841 -0.139873 0.00000 -4.76808493e-01 -1.54387143e+00 1.77358756e-04 1.57910497e+02 -1.37328576e+00 1.28381312e+02 1.15067205e-03 -5.70640996e-04 4.95604305e+01 -15.6372 -0.0010 0.0004 0.0011 5.7963 10.2832 15.2958 68.6430 103.7307 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 -14.2700 68.6188 103.7306 143.3175 170.6273 179.9122 242.3831 264.1208 298.7105 307.9548 361.1525 394.2414 408.8809 462.5913 493.3505 493.4552 545.5831 561.1116 600.6593 629.0698 630.3847 666.2199 702.1612 773.8381 803.7840 837.1963 855.7177 877.0079 921.9308 964.6175 986.2898 1036.5492 1097.2663 1117.6535 1176.3955 1229.0425 1254.8716 1299.9914 1362.8970 1389.2532 1426.3196 1486.0204 1529.3939 1584.7139 1637.3982 3187.1512 3188.2608 3584.1424 16.3220 12.3027 17.2157 7.6393 12.7412 18.0715 5.4442 17.3514 13.6874 6.8809 15.1268 11.1765 9.9576 9.8447 13.2229 11.9220 4.7585 7.4940 2.0255 1.5516 7.4682 10.2217 10.5023 4.5493 6.8455 1.4845 1.6772 10.0913 10.5060 12.1234 3.8822 9.5448 5.6214 2.0123 1.9204 2.6117 2.7128 4.8357 5.5636 3.5575 7.7157 5.0305 5.4322 9.0534 8.3726 1.0942 1.0936 1.0822 0.0020 0.0341 0.1091 0.0924 0.2186 0.3446 0.1884 0.7132 0.7196 0.3845 1.1625 1.0235 0.9808 1.2412 1.8962 1.7104 0.8345 1.3901 0.4306 0.3618 1.7486 2.6731 3.0508 1.6051 2.6057 0.6130 0.7236 4.5730 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