Gaussian 09 GINC-KIMIK2032 CBGUSER 000198633 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.5456127999999 0 1 AuxInfo=1/0/N:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10665.inp" -scrdir="/scratch/" chk=000198633.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198633 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 12 14 15 13 13 13 14 8 10 16 9 10 9 11 12 13 14 17 15 18 15 1.7083 1.3341 1.3439 1.3441 1.3288 1.3968 1.4221 1.0056 1.4017 1.3443 1.4451 1.4115 1.4143 1.5001 1.3796 1.0874 1.3793 1.0928 1.4294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 2 2 2 3 3 4 5 5 11 1 1 12 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 15 18 18 3 4 10 4 10 10 11 15 15 12 14 14 106.091 126.8402 127.0689 105.7602 106.0208 131.9675 122.0117 109.6016 129.825 120.5734 112.5266 121.9086 125.5648 115.2247 121.903 122.8723 117.1267 120.2645 122.6088 104.808 104.7728 115.6931 103.9645 113.217 113.2417 119.413 116.7588 123.8282 120.7465 118.0182 121.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 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 15 18 15 18 2 3 4 2 3 4 5 15 5 15 1 14 1 14 1 12 1 12 -0.0145 179.9897 -179.9858 0.0183 0.0203 179.9504 179.9915 -0.0784 0.007 -179.9958 -0.0168 -179.9439 0.0051 -179.9924 -179.9985 0.004 179.996 -0.0057 0.0007 179.999 179.9967 -0.0006 -0.0064 179.9964 178.7915 -60.2117 57.8223 -1.2878 119.709 -122.257 179.9968 -0.0028 -0.0015 179.9989 -179.9977 0.0044 -0.0005 -179.9984 0.0027 -179.9993 -179.9977 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4382 LenP2D= 15040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.43D-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) 0.00759 0.01256 0.01557 0.01644 0.01711 0.01774 0.01907 0.01926 0.01992 0.02047 0.02135 0.02158 0.02217 0.10436 0.10751 0.15198 0.16000 0.16010 0.20663 0.23785 0.24103 0.24613 0.24997 0.25000 0.25000 0.25000 0.25000 0.25354 0.27908 0.32878 0.34494 0.35107 0.35228 0.37281 0.39318 0.40076 0.41252 0.42873 0.43138 0.45364 0.46677 0.47571 0.49478 0.49518 0.54231 0.56319 0.59259 0.59514 RFO step: Lambda=-1.36524426D-05. 1 2 3 0.00238337 0.00000578 0.00000000 0.00000592 0.00000047 0.00000047 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 3.41350 2.63288 2.69555 2.69619 2.64137 2.63863 2.64767 1.92743 2.66375 2.52873 2.72014 2.66272 2.67318 2.82351 2.64667 2.06523 2.64761 2.06461 2.69583 1.86040 2.22071 2.20206 1.81903 1.83222 2.31539 2.13558 1.92839 2.25193 2.10287 1.98473 2.10132 2.19713 2.01760 2.17168 2.09391 2.05141 2.11021 2.12156 1.88146 1.88259 1.97633 1.83287 1.94301 1.94054 2.06175 2.07038 2.15106 2.10026 2.07507 2.10786 -0.00050 3.14075 -3.13875 0.00250 0.00077 3.13866 3.13907 -0.00623 0.00033 -3.14101 -0.00068 -3.13832 0.00011 3.14148 -3.14118 0.00018 -3.14144 0.00029 -0.00024 3.14149 3.14133 -0.00026 0.00001 -3.14158 3.11508 -1.04489 0.99222 -0.03071 2.09251 -2.15356 -3.14142 0.00011 0.00004 3.14157 3.14151 -0.00013 -0.00009 3.14145 -0.00003 -3.14158 -3.14157 0.00007 -0.00016 -0.00236 0.00029 0.00036 -0.00001 0.00004 0.00032 -0.00028 0.00019 0.00032 0.00008 0.00016 0.00007 -0.00012 0.00026 -0.00016 0.00021 -0.00016 -0.00062 0.00044 -0.00020 -0.00024 0.00032 -0.00014 0.00015 -0.00001 -0.00004 0.00000 0.00004 -0.00059 0.00046 0.00012 -0.00013 0.00010 0.00003 -0.00018 0.00005 0.00013 -0.00024 -0.00019 0.00068 -0.00014 -0.00004 -0.00014 -0.00018 0.00010 0.00008 -0.00025 0.00005 0.00020 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00017 -0.00004 0.00011 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00089 -0.00023 0.00065 0.00067 0.00068 0.00014 -0.00014 -0.00014 0.00013 0.00021 0.00043 -0.00022 -0.00010 -0.00151 -0.00007 -0.00009 -0.00024 -0.00004 -0.00091 -0.00019 0.00023 -0.00004 -0.00021 0.00007 0.00001 -0.00008 -0.00004 -0.00020 0.00024 0.00037 -0.00028 -0.00009 -0.00037 0.00072 -0.00035 -0.00056 0.00053 0.00003 -0.00001 0.00001 0.00033 -0.00004 -0.00013 -0.00018 -0.00051 0.00017 0.00035 -0.00041 -0.00001 0.00042 -0.00005 -0.00005 0.00011 0.00011 0.00007 0.00000 -0.00008 -0.00016 0.00003 0.00004 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00033 -0.00020 -0.00045 -0.00042 -0.00029 -0.00054 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00400 0.00082 0.00097 0.00016 0.00000 0.00073 -0.00054 0.00050 0.00056 0.00008 0.00045 0.00021 -0.00012 0.00069 -0.00045 0.00063 -0.00049 -0.00144 0.00210 -0.00091 -0.00118 0.00148 -0.00090 0.00073 0.00018 -0.00016 -0.00001 0.00017 -0.00251 0.00196 0.00055 -0.00053 0.00053 -0.00001 -0.00070 0.00005 0.00065 -0.00027 -0.00011 0.00310 -0.00143 -0.00058 -0.00102 -0.00069 0.00051 0.00018 -0.00097 0.00028 0.00070 0.00071 0.00055 0.00093 0.00077 -0.00118 -0.00109 -0.00140 -0.00131 -0.00059 -0.00055 0.00109 0.00099 -0.00008 -0.00013 0.00005 0.00001 0.00018 0.00012 0.00000 -0.00006 -0.00007 -0.00005 -0.00002 0.00000 -0.00460 -0.00315 -0.00593 -0.00451 -0.00305 -0.00584 -0.00010 0.00000 -0.00004 0.00006 0.00005 0.00002 0.00002 0.00000 0.00006 0.00009 -0.00003 -0.00001 0.00074 -0.00423 0.00148 0.00164 0.00085 0.00014 0.00059 -0.00068 0.00064 0.00077 0.00051 0.00024 0.00011 -0.00163 0.00061 -0.00054 0.00039 -0.00053 -0.00235 0.00191 -0.00068 -0.00123 0.00127 -0.00084 0.00073 0.00010 -0.00021 -0.00021 0.00042 -0.00214 0.00167 0.00046 -0.00090 0.00125 -0.00035 -0.00126 0.00058 0.00069 -0.00028 -0.00010 0.00343 -0.00147 -0.00071 -0.00119 -0.00120 0.00068 0.00052 -0.00138 0.00026 0.00112 0.00066 0.00050 0.00104 0.00088 -0.00111 -0.00110 -0.00148 -0.00147 -0.00057 -0.00051 0.00103 0.00101 -0.00007 -0.00012 0.00007 0.00002 0.00017 0.00012 -0.00001 -0.00006 -0.00008 -0.00005 -0.00002 0.00000 -0.00494 -0.00335 -0.00638 -0.00493 -0.00334 -0.00637 -0.00009 0.00000 -0.00004 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00008 -0.00003 -0.00001 3.41424 2.62866 2.69703 2.69783 2.64221 2.63877 2.64827 1.92675 2.66438 2.52951 2.72065 2.66296 2.67328 2.82188 2.64728 2.06469 2.64800 2.06408 2.69348 1.86231 2.22003 2.20084 1.82030 1.83138 2.31612 2.13568 1.92818 2.25172 2.10328 1.98260 2.10299 2.19759 2.01670 2.17293 2.09355 2.05015 2.11079 2.12225 1.88119 1.88249 1.97976 1.83140 1.94230 1.93935 2.06055 2.07106 2.15158 2.09887 2.07534 2.10897 0.00016 3.14125 -3.13771 0.00338 -0.00033 3.13756 3.13759 -0.00770 -0.00024 -3.14152 0.00035 -3.13731 0.00004 3.14136 -3.14111 0.00020 -3.14126 0.00041 -0.00024 3.14143 3.14124 -0.00031 -0.00002 -3.14157 3.11014 -1.04824 0.98584 -0.03564 2.08917 -2.15994 -3.14152 0.00011 0.00000 -3.14156 3.14155 -0.00011 -0.00008 3.14145 0.00003 -3.14149 3.14159 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002364 0.000307 0.009652 0.002384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204569e-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 12 14 15 13 13 13 14 8 10 16 9 10 9 11 12 13 14 17 15 18 15 1.8063 1.3933 1.4264 1.4268 1.3978 1.3963 1.4011 1.02 1.4096 1.3381 1.4394 1.4091 1.4146 1.4941 1.4006 1.0929 1.4011 1.0925 1.4266 -DE/DX = -0.0002|-DE/DX = -0.0024|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006 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 9 9 15 2 2 2 3 3 4 5 5 11 1 1 12 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 15 18 18 3 4 10 4 10 10 11 15 15 12 14 14 106.5933 127.2375 126.1689 104.2228 104.9784 132.6618 122.3597 110.4886 129.0261 120.4853 113.7168 120.3968 125.886 115.6 124.4281 119.9719 117.5372 120.9063 121.5566 107.7998 107.8645 113.2356 105.0159 111.3264 111.1847 118.1296 118.624 123.2465 120.3358 118.8929 120.7713 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002 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 9 9 18 18 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 15 18 15 18 2 3 4 2 3 4 5 15 5 15 1 14 1 14 1 12 1 -0.0285 179.9519 -179.8372 0.1432 0.0443 179.8317 179.8556 -0.3569 0.019 -179.9666 -0.0388 -179.8125 0.0066 179.9936 -179.9764 0.0106 -179.9912 0.0167 -0.0136 179.9943 179.9847 -0.0147 0.0004 -179.999 178.4807 -59.868 56.8502 -1.7595 119.8918 -123.39 -179.9904 0.0064 0.0021 -180.0011 179.9952 -0.0074 -0.0054 179.992 -0.0017 -179.9991 180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.089770 0.000000 8.346957 2.121870 0.000000 8.356148 2.121516 2.117661 0.000000 2.848329 8.151206 7.775880 7.769051 0.000000 5.851822 3.716814 3.039517 3.022478 4.880341 0.000000 5.234579 2.862598 3.459228 3.474542 5.475842 2.300966 0.000000 4.484079 4.640917 4.267467 4.260063 3.586428 1.396755 2.326428 0.000000 3.978890 4.219798 4.441218 4.448944 4.092457 2.270136 1.401686 1.445142 0.000000 6.161891 2.401156 2.376133 2.376622 5.812015 1.422113 1.344319 2.252645 2.189867 0.000000 4.005441 6.045885 5.511516 5.500016 2.338642 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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 0.74382 1.22403 0.97452 1.00960 1.09173 0.92133 1.78715 1.79918 1.80250 0.22788 0.22699 0.22744 0.73314 0.88533 0.91943 0.59022 0.83158 0.95305 1.13096 0.86124 1.03222 0.89056 1.34251 1.18618 1.41556 0.43365 0.31890 0.48914 1.13096 0.86128 1.02877 0.89719 1.36205 1.35014 1.23369 0.45179 0.45271 0.36016 1.13096 0.86128 1.02873 0.89701 1.36174 1.34231 1.24193 0.45176 0.44701 0.36636 1.13092 0.86134 1.02626 0.90431 1.18683 1.36740 1.39220 0.34020 0.44484 0.49023 1.15914 0.83111 0.82865 0.74181 0.97335 0.99933 1.14753 0.11796 0.18031 0.45667 1.15983 0.83022 0.89234 0.77617 0.92043 1.12024 0.85839 -0.04729 0.22997 0.27914 1.17431 0.81400 0.76034 0.29035 0.84224 0.92393 0.83260 -0.12387 -0.08015 0.20471 1.17430 0.81397 0.76022 0.40023 0.88321 0.88607 0.84218 -0.07924 0.07254 0.22623 1.17429 0.81425 0.77183 0.29866 0.88257 0.81478 0.88503 -0.05462 0.13600 0.22374 1.17422 0.81417 0.74052 0.55109 0.89523 0.95059 0.82952 0.09374 0.19542 0.25245 1.17432 0.81403 0.74962 0.54990 0.90076 0.96217 0.77352 0.01069 0.16487 0.20090 1.17460 0.81384 0.81956 0.25788 0.92865 0.73019 0.73133 0.11906 0.08292 0.07007 1.17438 0.81393 0.78207 0.22295 0.77530 0.89995 0.86069 -0.02853 -0.18121 0.17266 1.17427 0.81400 0.74316 0.65300 0.85733 0.90105 0.87325 0.03716 0.07467 0.27482 0.49047 0.17715 0.50898 0.21588 0.50627 0.20828 -0.7614 3.3554 0.0117 3.4407 -108.7608 -82.9584 -91.8032 6.0736 0.0206 0.0223 -14.2533 11.5491 2.7042 6.0736 0.0206 0.0223 96.9433 51.3430 0.3350 26.2611 6.3155 0.1293 28.6702 8.6853 0.0442 -0.0220 -4773.3084 -638.1371 -152.9503 -96.2325 -1.1761 -106.7149 -0.5311 -1.0275 -0.8278 -870.9534 -781.1665 -149.8490 -0.2732 -0.6164 -54.6671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5456127999999 AuxInfo=1/0/N:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.161254 0.000000 8.440087 2.278357 0.000000 8.451310 2.279573 2.263825 0.000000 2.990057 8.225094 7.799680 7.787050 0.000000 5.960285 3.710837 3.003697 2.977100 4.950943 0.000000 5.337127 2.835207 3.493079 3.512805 5.574771 2.293883 0.000000 4.597650 4.639781 4.240697 4.227756 3.658853 1.396304 2.340797 0.000000 4.089039 4.199901 4.437330 4.446038 4.182457 2.249574 1.409594 1.439437 0.000000 6.253161 2.411671 2.411914 2.410155 5.877569 1.401089 1.338149 2.242786 2.168980 0.000000 4.121369 6.043161 5.465346 5.446391 2.400248 2.569374 3.677412 1.409053 2.495712 3.637149 0.000000 2.789672 5.371938 5.789524 5.804386 3.717699 3.596416 2.549339 2.477707 1.414583 3.557142 2.911395 0.000000 7.721046 1.393262 1.426422 1.426764 7.323327 2.512762 2.523302 3.665110 3.632576 1.494136 5.014137 4.983010 0.000000 2.790729 6.853395 6.559916 6.551658 1.397752 3.742690 4.177721 2.377478 2.785049 4.539031 1.400558 2.458290 6.008995 0.000000 1.806346 6.592321 6.712746 6.718530 2.428849 4.155027 3.763687 2.792577 2.407606 4.527507 2.487457 1.401054 6.015035 1.426573 0.000000 6.755825 4.151425 2.979879 2.930327 5.358738 1.019953 3.264113 2.171072 3.246839 2.165665 2.976823 4.551085 2.798022 4.311337 4.955801 0.000000 4.952731 6.656226 5.779705 5.749429 2.621167 2.975807 4.559063 2.218345 3.508333 4.260036 1.092874 4.003429 5.487400 2.164549 3.467592 3.013938 0.000000 2.952716 5.506998 6.263636 6.288662 4.608011 4.435191 2.867675 3.473549 2.186857 4.097982 4.003938 1.092545 5.390872 3.457732 2.181462 5.433032 5.095931 0.000000 1.4894354 0.2249638 0.2030910 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= 157 157 157 157 157 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= 4366 LenP2D= 14964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.74D-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= 157 157 157 157 157 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.38444019485 -1274.35885351197 0.025586682886 -1274.54644096531 -0.187587453345 -1274.55275379414 -0.006312828833 -1274.59365198451 -0.040898190367 -1274.59580262805 -0.002150643538 -1274.59589356580 -0.000090937748 -1274.59592135439 -0.000027788594 -1274.59592345846 -0.000002104072 -1274.59593057121 -0.000007112746 -1274.59593079039 -0.000000219185 -1274.59593070003 0.000000090365 -1274.59593084839 -0.000000148362 -1274.59593085417 -0.000000005775 -1274.59593085565 -0.000000001481 -1274.59593085570 -0.000000000048 -1274.59593085571 -0.000000000014 -1274.59593085570 0.000000000005 -1274.59593086 18 1.270819944237e+03 -5.157923911906e+03 1.539056394175e+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. -2.99538585e-01 1.32012044e+00 4.62058145e-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 -0.044062517 -0.023566893 -0.000083921 0.010180427 -0.065719779 0.001178139 0.013803048 0.037917532 -0.064078173 0.013578623 0.040482733 0.062567398 -0.049235451 0.029647072 0.000047126 0.000321161 -0.025442284 -0.000070586 0.009947011 -0.000090702 0.000021994 -0.001302549 -0.002858594 -0.000035751 0.005746640 0.011562544 0.000002810 -0.015441535 0.000639935 0.000225067 0.021580628 0.003321306 0.000020383 0.019335990 -0.006919869 0.000000485 -0.037573521 -0.009328912 0.000102412 0.029447199 -0.027518319 -0.000049250 0.023750424 0.022649240 0.000066360 0.005362625 0.011413348 0.000079609 -0.004536323 0.003511341 0.000005258 -0.000901881 0.000300299 0.000000641 0.065719779 0.022831830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.62169028732 -1274.62177040263 -0.000080115313 -1274.62176043689 0.000009965742 -1274.62180003322 -0.000039596332 -1274.62180286816 -0.000002834942 -1274.62180291290 -0.000000044739 -1274.62180294267 -0.000000029766 -1274.62180294376 -0.000000001088 -1274.62180294392 -0.000000000164 -1274.62180294394 -0.000000000018 -1274.62180294392 0.000000000015 -1274.62180294 11 1.269849691758e+03 -5.124157273104e+03 1.522833555936e+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 -100.727028 -24.329502 -24.324630 -24.324108 -24.304947 -14.104599 -14.043001 -10.183434 -10.031877 -10.024486 -9.999602 -9.998185 -9.976218 -9.961150 -9.954974 -9.205785 -7.032178 -7.017573 -7.017033 -1.211909 -1.138857 -1.136913 -1.129567 -0.990485 -0.860838 -0.841046 -0.795990 -0.743322 -0.720752 -0.675451 -0.621610 -0.603857 -0.592828 -0.561210 -0.539819 -0.539399 -0.525102 -0.489368 -0.472462 -0.461422 -0.447433 -0.442589 -0.421200 -0.411306 -0.408019 -0.407343 -0.387891 -0.380663 -0.380436 -0.372968 -0.364907 -0.351858 -0.347085 -0.319884 -0.305217 -0.289317 -0.267379 -0.247086 -0.241030 -0.109081 -0.064631 -0.047604 -0.047207 -0.005394 0.023837 0.027305 0.045762 0.062772 0.070831 0.088262 0.107852 0.114175 0.140465 0.160616 0.172828 0.175613 0.205039 0.222409 0.227550 0.255123 0.261729 0.279449 0.296218 0.297222 0.302733 0.309004 0.313348 0.326286 0.335598 0.347496 0.347884 0.348660 0.375090 0.379324 0.384191 0.402698 0.412321 0.427173 0.435692 0.452803 0.468090 0.489298 0.519310 0.528445 0.549335 0.583592 0.586899 0.605971 0.612550 0.648949 0.673641 0.692900 0.710565 0.728553 0.751710 0.767646 0.782157 0.817459 0.841703 0.872238 0.884658 0.888704 0.901108 0.916120 0.931125 0.939318 0.942852 0.986036 0.988671 1.030428 1.049304 1.070943 1.078042 1.100195 1.120483 1.149517 1.222229 1.247539 1.340025 1.387279 1.470780 1.747702 1.847279 1.911668 2.180397 5.855266 5.886819 5.888374 8.804145 22.196718 22.340956 22.445499 22.490058 22.524922 22.586886 22.636108 22.725977 31.435054 31.516047 52.874692 52.912692 52.963193 53.041668 217.709032 137.016894 37.166208 37.167036 37.167050 37.167519 22.044358 22.046505 15.965069 15.957319 15.953599 15.955888 15.953827 15.952780 15.954088 15.954053 21.398469 20.478653 20.498204 20.498513 3.293212 3.856803 3.658872 3.883026 1.813859 2.099668 1.914727 2.304832 2.082618 1.946710 2.413881 1.653109 2.343469 1.894629 1.690545 2.657845 2.673155 2.219258 1.920319 1.987306 2.050102 1.324512 1.275118 2.161840 2.922903 3.081129 2.273737 2.110894 3.317854 3.244844 2.882237 3.511522 1.897432 2.853024 1.571275 1.893901 2.440701 1.964721 1.677323 1.865898 1.974025 1.817409 2.018539 2.747950 2.942601 3.926396 2.034471 3.051807 3.111491 2.084156 1.530663 1.842315 1.392593 1.601467 1.625710 2.265109 2.022356 1.734911 1.779944 1.270747 1.377449 1.457650 2.315857 1.393169 2.118522 2.192036 1.441878 1.731238 1.986598 1.713338 1.448519 2.045945 2.803373 1.968600 1.516075 2.431781 2.206563 2.235974 2.368426 1.656804 2.791427 1.635694 2.028706 2.889520 1.849798 2.610294 2.450860 2.245841 2.436283 3.300622 2.692283 3.154088 2.636923 2.738337 2.940713 3.316716 2.808001 2.897930 2.939966 2.889566 3.324071 3.364065 2.846262 2.873138 2.935810 3.432377 2.930438 3.042685 3.035488 3.169133 3.030891 2.890992 3.435055 3.456450 2.888642 3.325330 3.396433 3.369513 2.832524 2.985008 3.872299 4.144045 6.294663 6.365789 6.412159 6.476475 16.516124 16.540672 16.550038 34.872548 57.404060 57.406738 57.402397 57.395612 57.404136 57.395539 57.397766 57.383879 80.071994 80.068379 135.443115 135.437335 135.434650 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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 0.97489 1.00987 1.09424 0.92353 1.78600 1.79841 1.80274 0.22846 0.22742 0.22768 0.71208 0.87099 0.91932 0.62870 0.84885 0.96936 1.13104 0.86119 1.03539 0.90679 1.35901 1.14056 1.40757 0.44787 0.33419 0.49158 1.13105 0.86123 1.03172 0.91442 1.37518 1.33007 1.19803 0.47188 0.46261 0.38133 1.13105 0.86123 1.03161 0.91431 1.37544 1.31713 1.21095 0.47207 0.45566 0.38883 1.13100 0.86130 1.02875 0.91471 1.17359 1.34520 1.39569 0.37000 0.45105 0.50101 1.15913 0.83111 0.82918 0.73874 0.97584 0.99998 1.14796 0.11318 0.18217 0.45040 1.15986 0.83018 0.89522 0.78175 0.91568 1.11613 0.86058 -0.04988 0.22359 0.27594 1.17430 0.81400 0.76127 0.28308 0.84235 0.92551 0.83553 -0.11704 -0.08330 0.20275 1.17430 0.81396 0.76017 0.40694 0.88222 0.88739 0.84063 -0.08005 0.07117 0.22755 1.17426 0.81423 0.77468 0.26946 0.88441 0.82806 0.88365 -0.11446 0.15116 0.21980 1.17425 0.81419 0.74140 0.55929 0.88719 0.94943 0.82348 0.08345 0.19067 0.24968 1.17435 0.81404 0.75132 0.56095 0.89309 0.96321 0.76764 0.01597 0.17014 0.20456 1.17484 0.81376 0.80752 0.38730 0.89864 0.69668 0.69914 0.11405 0.07555 0.06822 1.17448 0.81396 0.77803 0.29285 0.75797 0.88104 0.85244 -0.03248 -0.19271 0.18478 1.17440 0.81402 0.73712 0.69932 0.82275 0.88161 0.85987 0.05168 0.02310 0.27027 0.48266 0.17455 0.50543 0.21864 0.50553 0.20633 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 0.009585 -0.115185 -0.157518 -0.158272 -0.172286 -0.427698 -0.009039 0.361547 0.015719 0.114753 -0.473009 -0.315260 0.264300 0.489654 -0.334149 0.342791 0.275929 0.288138 0.00000 -9.57527823e-02 1.23906716e+00 8.96296967e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2434 3.1494 0.0228 3.1589 -111.2910 -83.4849 -92.3001 5.8834 0.0459 0.0353 -15.5990 12.2071 3.3919 5.8834 0.0459 0.0353 110.1134 51.8584 0.4885 27.9362 3.3883 0.2538 29.6735 9.0072 0.0909 -0.0290 -4870.5892 -668.1992 -162.9962 -107.4780 -0.9846 -118.6841 -0.7357 -1.0413 -1.1623 -891.4645 -798.2973 -156.7470 -0.4109 -0.6914 -59.7549 0 -1274.6218029 3.91E-9 6.376E-4 -11.5974492,9.0756584,2.5217908,4.374191,0.0341277,0.026224 C01 [X(C8H3Cl1F4N2)] -0.0957528 1.2390672 0.008963 @ 0.000177393 0.000003640 0.000000513 -0.000669979 0.002287782 -0.000042291 0.000157611 0.000177348 -0.000179007 0.000141323 0.000285683 0.000209435 0.000062117 0.000091765 0.000003071 -0.000503800 -0.000140347 0.000016222 -0.000287889 0.000028850 -0.000004081 -0.000031119 0.000296925 -0.000001249 -0.000197079 -0.000016577 -0.000008638 0.001347659 0.000563631 0.000020206 0.000040912 0.000551927 -0.000007709 -0.000028469 -0.000632552 -0.000005458 0.000258710 -0.003234712 -0.000037827 -0.000268476 -0.000972528 -0.000006217 -0.000130402 0.000980891 0.000004316 -0.000084605 -0.000270484 0.000039607 -0.000022470 -0.000161025 -0.000000560 0.000038562 0.000159783 -0.000000334 235.5456127999999 AuxInfo=1/0/N:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000198633 EM64L-G09RevD.01 3-Nov-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:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14262.inp" -scrdir="/scratch/" chk=000198633-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 000198633 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| 0.003230 0.000639 0.078545 0.022791 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.069228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.8521558162 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:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.161255 0.000000 8.440087 2.278358 0.000000 8.451310 2.279573 2.263826 0.000000 2.990057 8.225095 7.799680 7.787050 0.000000 5.960284 3.710838 3.003698 2.977101 4.950943 0.000000 5.337127 2.835207 3.493080 3.512805 5.574771 2.293883 0.000000 4.597650 4.639782 4.240697 4.227756 3.658853 1.396304 2.340798 0.000000 4.089040 4.199901 4.437329 4.446038 4.182457 2.249573 1.409593 1.439438 0.000000 6.253161 2.411672 2.411914 2.410155 5.877569 1.401090 1.338148 2.242787 2.168979 0.000000 4.121369 6.043161 5.465346 5.446391 2.400249 2.569373 3.677411 1.409052 2.495712 3.637148 0.000000 2.789672 5.371938 5.789525 5.804386 3.717699 3.596416 2.549339 2.477707 1.414584 3.557142 2.911395 0.000000 7.721047 1.393262 1.426422 1.426764 7.323327 2.512762 2.523302 3.665111 3.632575 1.494137 5.014137 4.983010 0.000000 2.790729 6.853397 6.559917 6.551659 1.397752 3.742690 4.177722 2.377478 2.785050 4.539031 1.400558 2.458291 6.008996 0.000000 1.806346 6.592322 6.712747 6.718530 2.428848 4.155027 3.763687 2.792577 2.407607 4.527507 2.487457 1.401054 6.015035 1.426574 0.000000 6.755825 4.151426 2.979880 2.930328 5.358738 1.019953 3.264113 2.171072 3.246839 2.165666 2.976823 4.551085 2.798022 4.311337 4.955801 0.000000 4.952731 6.656227 5.779706 5.749429 2.621168 2.975807 4.559063 2.218345 3.508333 4.260036 1.092875 4.003430 5.487400 2.164548 3.467592 3.013938 0.000000 2.952717 5.506998 6.263636 6.288662 4.608011 4.435191 2.867674 3.473550 2.186857 4.097982 4.003938 1.092545 5.390872 3.457733 2.181463 5.433031 5.095932 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:12,11,15,14,9,8,10,13,1,5,2,3,4,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18ClFFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s2s3s4s10;s5s11;s1s12s14;s6;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.4894353 0.2249638 0.2030910 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= 4366 LenP2D= 14964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.74D-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= 157 157 157 157 157 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.40632524995 -1274.35508339281 0.051241857143 -1274.58398614966 -0.228902756849 -1274.58532111977 -0.001334970115 -1274.61963034310 -0.034309223332 -1274.62169936226 -0.002069019158 -1274.62175102738 -0.000051665115 -1274.62177110912 -0.000020081748 -1274.62177324643 -0.000002137305 -1274.62182152444 -0.000048278016 -1274.62182165627 -0.000000131829 -1274.62182161140 0.000000044871 -1274.62182175252 -0.000000141117 -1274.62182176029 -0.000000007773 -1274.62182176156 -0.000000001268 -1274.62182176164 -0.000000000079 -1274.62182176167 -0.000000000027 -1274.62182176165 0.000000000015 -1274.62182176 18 1.269849655909e+03 -5.124157180255e+03 1.522833546769e+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= 4.45D+02 1.18D+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= 1.13D+02 2.14D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 8.39D-01 1.15D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 1.57D-03 5.54D-03. 53 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 7.05D-07 1.08D-04. 18 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 1.49D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 5.89D-14 5.26D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.75D-09 XBig12= 2.28D-16 2.45D-09. 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 112.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.754 -6.273 105.455 0.005 0.008 49.226 350.149 -10.513 234.504 0.025 0.042 77.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.400S Fri Nov 3 10:44:54 2017 -100.72703 -24.32950 -24.32463 -24.32411 -24.30495 -14.10460 -14.04300 -10.18344 -10.03187 -10.02449 -9.99960 -9.99818 -9.97622 -9.96115 -9.95497 -9.20578 -7.03218 -7.01757 -7.01703 -1.21191 -1.13886 -1.13691 -1.12957 -0.99049 -0.86084 -0.84105 -0.79599 -0.74332 -0.72075 -0.67545 -0.62161 -0.60386 -0.59283 -0.56121 -0.53982 -0.53940 -0.52510 -0.48937 -0.47246 -0.46142 -0.44743 -0.44259 -0.42120 -0.41131 -0.40802 -0.40734 -0.38789 -0.38066 -0.38044 -0.37297 -0.36491 -0.35186 -0.34708 -0.31988 -0.30522 -0.28932 -0.26738 -0.24709 -0.24103 -0.10908 -0.06463 -0.04760 -0.04720 -0.00540 0.02384 0.02731 0.04576 0.06277 0.07083 0.08826 0.10786 0.11417 0.14046 0.16061 0.17283 0.17561 0.20504 0.22241 0.22755 0.25512 0.26172 0.27945 0.29622 0.29720 0.30273 0.30902 0.31336 0.32631 0.33561 0.34750 0.34791 0.34866 0.37509 0.37933 0.38418 0.40269 0.41230 0.42718 0.43568 0.45281 0.46810 0.48930 0.51928 0.52843 0.54934 0.58359 0.58691 0.60595 0.61254 0.64896 0.67365 0.69289 0.71053 0.72854 0.75172 0.76762 0.78214 0.81747 0.84169 0.87223 0.88466 0.88870 0.90110 0.91613 0.93113 0.93932 0.94286 0.98604 0.98869 1.03041 1.04931 1.07095 1.07804 1.10018 1.12050 1.14951 1.22223 1.24753 1.34004 1.38729 1.47079 1.74772 1.84726 1.91169 2.18040 5.85528 5.88676 5.88836 8.80414 22.19672 22.34096 22.44550 22.49006 22.52492 22.58688 22.63611 22.72598 31.43506 31.51605 52.87469 52.91269 52.96319 53.04167 217.70903 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 0.009645 -0.115195 -0.157511 -0.158266 -0.172301 -0.427731 -0.009021 0.361633 0.015646 0.114701 -0.472974 -0.315298 0.264352 0.489745 -0.334300 0.342802 0.275929 0.288142 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 0.009645 -0.115195 -0.157511 -0.158266 -0.172301 -0.084929 -0.009021 0.361633 0.015646 0.114701 -0.197046 -0.027156 0.264352 0.489745 -0.334300 0.00000 1.79268103e-02 1.24261093e+00 -4.69003390e-03 1.83753936e+02 -6.27269166e+00 1.05455279e+02 5.07169942e-03 7.98907358e-03 4.92262132e+01 -24.1924 -0.6850 -0.0026 -0.0026 -0.0021 7.7707 11.8745 59.8604 111.7259 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 -23.5835 59.8452 111.7259 117.9037 164.9128 201.1992 256.9106 279.7136 301.2961 316.1521 352.0858 394.7666 403.0305 429.6435 476.5696 498.9831 513.2446 583.0833 616.1258 650.0576 662.4684 674.7275 701.4864 748.4759 756.1247 834.2173 844.6415 886.3800 920.0695 967.0918 986.1238 1039.3870 1095.8744 1139.1054 1192.1059 1216.9466 1258.9127 1297.7564 1372.9204 1393.4827 1440.6625 1459.5321 1528.2805 1586.5581 1641.2920 3179.3456 3187.0472 3585.0661 12.5255 14.6028 14.1982 8.8398 13.0170 18.2690 18.3037 14.7912 13.5898 5.2776 12.6905 11.8025 10.5052 3.0829 11.8320 10.8563 12.2902 6.0660 1.1962 14.7563 6.7593 7.4825 10.2311 3.4726 7.8009 4.3763 1.6808 1.4469 10.2013 12.0607 4.8561 10.4354 5.7070 1.8866 3.6276 1.6318 2.4651 5.5287 7.4942 4.1581 4.5493 6.9509 5.7294 9.3346 8.0741 1.0941 1.0940 1.0822 0.0041 0.0308 0.1044 0.0724 0.2086 0.4357 0.7118 0.6818 0.7269 0.3108 0.9269 1.0837 1.0054 0.3353 1.5833 1.5926 1.9075 1.2151 0.2676 3.6739 1.7478 2.0070 2.9663 1.1462 2.6277 1.7944 0.7065 0.6698 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