Gaussian 09 GINC-KIMIK2029 CBGUSER 000249361 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 211.1036095999999 0 1 AuxInfo=1/0/N:15,13,9,11,10,12,14,1,2,3,7,8,6,5,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2NN2C3C3C3C3C3CCHHHHHH/rB:;;;;;;s4;;s4s5s9;s6s7s9;s5s6;s8s9;s1s2s3s12;s7;s13;s4;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20186.inp" -scrdir="/scratch/" chk=000249361.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 000249361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 12 13 15 15 15 14 14 14 8 10 17 10 12 11 12 11 15 18 13 10 11 13 14 16 19 20 21 1.339 1.3407 1.3406 1.3731 1.3921 1.0124 1.3781 1.3528 1.384 1.3703 1.3675 1.4771 1.0122 1.3513 1.4419 1.4284 1.4366 1.5327 1.0785 1.1083 1.1083 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 8 8 10 10 11 11 11 15 4 10 10 11 4 4 5 6 6 7 5 5 6 8 8 9 1 1 1 2 2 3 7 7 7 19 19 20 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 17 17 12 12 15 18 18 13 11 13 13 5 9 9 7 9 9 6 14 14 9 16 16 2 3 12 3 12 12 19 20 21 20 21 21 110.6673 121.223 128.1097 112.9045 118.219 121.7284 120.2511 118.0205 108.1078 116.3503 105.0531 138.5966 128.8191 106.2706 124.9104 118.8862 119.2656 121.8482 128.3502 117.2398 114.4099 109.9012 122.5506 127.5482 104.142 104.1192 115.7092 104.8634 113.3875 113.4544 110.9024 110.906 110.3337 106.399 109.098 109.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 17 8 8 17 17 12 12 10 10 12 12 11 11 15 15 18 18 11 11 11 18 18 18 4 4 11 11 13 13 10 10 13 13 10 10 11 11 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 10 10 10 10 10 10 12 12 11 11 12 12 11 11 11 11 15 15 15 15 15 15 13 13 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 13 13 5 9 5 9 4 9 6 14 7 9 5 14 6 9 6 9 19 20 21 19 20 21 9 16 4 5 4 5 6 7 6 7 8 16 8 16 1 2 3 1 2 3 -0.0263 179.9819 -179.9869 0.0009 0.0042 179.992 -179.9995 0.0147 -0.0355 -179.9316 179.9853 -0.0007 0.0297 179.9282 -0.0023 179.9833 -179.9676 0.018 58.9875 -59.0076 179.9875 -121.0465 120.9584 -0.0465 0.0413 179.9963 -179.9797 0.0088 0.0229 -179.9886 -0.0158 179.9986 179.9804 -0.0052 -0.0399 -179.9921 179.9636 0.0113 -0.6517 119.5912 -120.9178 179.4378 -60.3193 59.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4778 LenP2D= 16502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00671 0.01245 0.01263 0.01650 0.01674 0.01727 0.01756 0.01788 0.01853 0.01932 0.01943 0.02122 0.02173 0.07273 0.07428 0.10255 0.10585 0.14231 0.16000 0.16000 0.16002 0.16013 0.16029 0.22008 0.23381 0.23804 0.24280 0.25000 0.25000 0.25000 0.25000 0.25048 0.25504 0.27057 0.32780 0.32782 0.33708 0.34917 0.35045 0.36225 0.36446 0.37543 0.40310 0.42807 0.45588 0.45612 0.45823 0.46712 0.48989 0.50568 0.51481 0.52025 0.53415 0.55067 0.57057 0.57653 RFO step: Lambda=-6.45455328D-06. 1 2 3 0.00098464 0.00000132 0.00000000 0.00000109 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65208 2.67577 2.67526 2.63383 2.60834 1.92434 2.58261 2.55849 2.59134 2.57850 2.58415 2.78097 1.92579 2.57587 2.70618 2.72019 2.71140 2.88224 2.05740 2.08535 2.08537 2.08216 1.96348 2.08884 2.23087 1.94556 2.06339 2.14081 2.06266 2.07972 1.83400 2.01620 1.83550 2.43148 2.22502 1.84987 2.20829 2.05700 2.07836 2.14782 2.25456 2.04231 1.98632 1.94192 2.06887 2.27240 1.86393 1.86400 1.97712 1.85805 1.94656 1.94733 1.93433 1.93439 1.89753 1.87591 1.91076 1.91078 -0.00001 3.14159 -3.14152 -0.00003 0.00007 3.14156 3.14153 0.00006 -0.00002 -3.14081 -3.14149 0.00006 -0.00004 3.14078 -0.00003 -3.14158 -3.14138 0.00025 1.04040 -1.04094 3.14130 -2.10143 2.10041 -0.00054 0.00004 -3.14156 -3.14153 -0.00004 0.00005 3.14154 -0.00003 3.14152 3.14158 -0.00006 -0.00006 3.14154 3.14152 -0.00007 -0.00807 2.09548 -2.11226 3.13420 -1.04544 1.03000 -0.00074 0.00044 0.00044 0.00072 -0.00044 -0.00005 0.00040 0.00055 -0.00002 0.00014 -0.00013 -0.00004 -0.00002 0.00037 0.00038 0.00001 -0.00039 -0.00045 0.00001 0.00002 0.00002 -0.00001 -0.00011 0.00000 0.00011 0.00004 0.00022 -0.00009 0.00006 0.00003 -0.00003 -0.00008 0.00020 -0.00012 -0.00003 0.00006 -0.00003 0.00007 0.00013 -0.00021 -0.00029 -0.00004 0.00033 -0.00012 -0.00017 0.00029 0.00023 0.00024 -0.00001 0.00018 -0.00028 -0.00031 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00001 0.00010 -0.00008 0.00003 0.00059 0.00058 0.00055 -0.00023 -0.00009 0.00015 0.00005 -0.00003 -0.00034 -0.00002 0.00006 -0.00002 0.00043 0.00005 0.00019 -0.00045 -0.00202 -0.00013 -0.00001 -0.00001 0.00002 0.00011 -0.00034 0.00023 -0.00022 -0.00003 0.00014 -0.00039 0.00026 -0.00060 -0.00008 -0.00019 0.00027 -0.00025 0.00018 0.00007 0.00010 -0.00001 -0.00009 0.00027 -0.00032 0.00005 0.00050 -0.00123 0.00074 -0.00032 -0.00031 0.00018 -0.00035 0.00036 0.00036 -0.00004 -0.00004 0.00005 0.00023 -0.00010 -0.00010 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00008 0.00001 0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00011 -0.00012 0.00000 0.00013 -0.00010 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00026 0.00024 0.00028 0.00016 0.00014 0.00017 -0.00125 0.00086 0.00085 0.00158 -0.00103 -0.00005 0.00086 0.00119 -0.00008 0.00049 -0.00026 -0.00018 -0.00002 0.00072 0.00100 -0.00010 -0.00099 -0.00059 0.00016 0.00006 0.00006 -0.00003 -0.00061 0.00004 0.00057 0.00052 0.00098 -0.00045 0.00039 0.00006 0.00061 -0.00045 0.00086 -0.00042 -0.00006 0.00004 0.00001 0.00040 0.00034 -0.00074 -0.00141 0.00001 0.00141 -0.00090 -0.00081 0.00172 0.00114 0.00112 0.00063 -0.00009 -0.00126 -0.00139 -0.00016 -0.00017 0.00029 0.00016 -0.00006 -0.00007 0.00004 0.00001 -0.00010 0.00005 -0.00006 0.00008 0.00028 0.00011 -0.00043 0.00052 -0.00017 -0.00017 0.00048 -0.00045 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00006 0.00006 -0.00012 -0.00007 -0.00003 0.00012 -0.00012 0.00003 -0.00008 -0.00009 0.00005 0.00004 0.00015 0.00009 0.00003 -0.00004 0.00116 0.00216 0.00027 0.00197 0.00297 0.00108 -0.00122 0.00145 0.00143 0.00213 -0.00126 -0.00013 0.00101 0.00123 -0.00011 0.00015 -0.00028 -0.00012 -0.00004 0.00116 0.00105 0.00010 -0.00144 -0.00261 0.00002 0.00005 0.00005 -0.00002 -0.00051 -0.00030 0.00080 0.00029 0.00096 -0.00031 0.00000 0.00032 0.00002 -0.00053 0.00067 -0.00014 -0.00031 0.00022 0.00009 0.00050 0.00033 -0.00083 -0.00114 -0.00032 0.00145 -0.00041 -0.00204 0.00245 0.00082 0.00081 0.00081 -0.00044 -0.00090 -0.00103 -0.00020 -0.00022 0.00034 0.00039 -0.00016 -0.00017 0.00004 0.00002 -0.00009 0.00004 -0.00006 0.00007 0.00026 0.00010 -0.00039 0.00044 -0.00016 -0.00016 0.00043 -0.00038 0.00004 0.00004 -0.00004 -0.00004 0.00010 -0.00012 0.00000 0.00018 -0.00004 0.00008 -0.00011 -0.00006 -0.00003 0.00011 -0.00011 0.00003 -0.00007 -0.00007 0.00005 0.00005 0.00014 0.00008 0.00003 -0.00003 0.00142 0.00240 0.00055 0.00213 0.00310 0.00125 2.65086 2.67722 2.67669 2.63596 2.60708 1.92420 2.58362 2.55972 2.59123 2.57865 2.58387 2.78085 1.92576 2.57702 2.70723 2.72028 2.70996 2.87963 2.05743 2.08541 2.08542 2.08215 1.96297 2.08854 2.23167 1.94586 2.06435 2.14049 2.06266 2.08003 1.83402 2.01567 1.83618 2.43134 2.22471 1.85009 2.20838 2.05751 2.07869 2.14699 2.25342 2.04199 1.98778 1.94151 2.06682 2.27485 1.86475 1.86481 1.97793 1.85760 1.94566 1.94630 1.93413 1.93417 1.89787 1.87630 1.91060 1.91061 0.00003 -3.14158 3.14157 0.00001 0.00001 -3.14156 -3.14140 0.00016 -0.00041 -3.14037 3.14154 -0.00010 0.00039 3.14040 0.00001 -3.14154 -3.14143 0.00021 1.04050 -1.04106 3.14130 -2.10125 2.10037 -0.00046 -0.00007 3.14157 -3.14156 0.00007 -0.00005 3.14157 -0.00010 3.14145 -3.14156 -0.00001 0.00008 -3.14157 3.14155 -0.00010 -0.00665 2.09788 -2.11172 3.13632 -1.04234 1.03126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000741 0.000190 0.004744 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051168e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 12 13 15 15 15 14 14 14 8 10 17 10 12 11 12 11 15 18 13 10 11 13 14 16 19 20 21 1.4034 1.416 1.4157 1.3938 1.3803 1.0183 1.3667 1.3539 1.3713 1.3645 1.3675 1.4716 1.0191 1.3631 1.432 1.4395 1.4348 1.5252 1.0887 1.1035 1.1035 1.1018 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A32 A33 A34 A35 A36 8 8 10 10 11 11 11 15 4 10 10 11 4 4 5 6 6 7 5 5 6 8 8 9 1 1 1 2 2 3 7 7 7 19 19 20 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 17 17 12 12 15 18 18 13 11 13 13 5 9 9 7 9 9 6 14 14 9 16 16 2 3 12 3 12 12 19 20 21 20 21 21 112.4991 119.6815 127.8194 111.4725 118.2238 122.6591 118.1819 119.159 105.0807 115.5197 105.1667 139.3136 127.4843 105.9897 126.526 117.8577 119.0814 123.061 129.1766 117.0155 113.8079 111.2638 118.5374 130.1988 106.7954 106.7991 113.2804 106.4582 111.5297 111.5739 110.8291 110.8321 108.7202 107.4818 109.4784 109.4794 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 17 8 8 17 17 12 12 10 10 12 12 11 11 15 15 18 18 11 11 11 18 18 18 4 4 11 11 13 13 10 10 13 13 10 10 11 11 5 5 5 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 8 10 10 10 10 10 10 12 12 11 11 12 12 11 11 11 11 15 15 15 15 15 15 13 13 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 13 13 5 9 5 9 4 9 6 14 7 9 5 14 6 9 6 9 19 20 21 19 20 21 9 16 4 5 4 5 6 7 6 7 8 16 8 16 1 2 3 1 2 -0.0005 -180.0002 180.0042 -0.0016 0.0039 -180.0019 -180.0036 0.0034 -0.0011 -179.9554 180.006 0.0035 -0.0023 179.9532 -0.0019 -179.9993 -179.9881 0.0145 59.6107 -59.6412 179.9832 -120.4032 120.3449 -0.0307 0.0025 180.002 -179.9964 -0.0022 0.003 179.9972 -0.0015 179.9959 -180.0007 -0.0033 -0.0035 -180.003 179.9957 -0.0037 -0.4624 120.062 -121.0238 179.5763 -59.8993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.000000 5.985062 5.040086 5.032337 4.713755 4.238355 2.345813 0.000000 6.309630 6.756704 6.762678 1.393764 3.628189 4.643451 4.556737 0.000000 5.004794 4.917634 4.918683 2.246086 2.499645 2.423071 2.467732 2.309819 0.000000 4.060849 4.523841 4.529398 1.380276 1.366658 2.724549 3.714746 2.306530 1.432048 0.000000 4.792617 4.181066 4.176699 3.579384 2.872643 1.371276 1.367473 3.742040 1.439460 2.428782 0.000000 2.447014 2.432350 2.432766 3.584542 1.353893 1.364485 3.586937 4.513347 2.716787 2.248424 2.347755 0.000000 6.261775 6.306392 6.308878 2.188420 3.610328 3.841154 3.280234 1.363089 1.434810 2.276969 2.694994 4.099817 0.000000 1.403421 1.415957 1.415685 4.906482 2.456678 2.422457 4.764725 5.964607 4.240442 3.661565 3.699865 1.525217 5.623166 0.000000 6.328724 4.993080 4.980478 6.049287 5.139703 2.802511 1.471624 6.007237 3.829349 4.915555 2.491507 4.166880 4.749277 4.969474 0.000000 7.267758 7.137486 7.138474 3.216210 4.655998 4.530637 3.380217 2.112176 2.293585 3.348399 3.230816 5.009455 1.088730 6.531458 4.818378 0.000000 5.158971 6.195718 6.205932 1.018316 2.850145 4.864927 5.704619 2.094075 3.242374 2.160053 4.520652 4.138775 3.149319 5.278252 7.007652 4.121791 0.000000 6.836775 5.993512 5.987117 4.808733 4.836981 3.263819 1.019085 4.351404 2.651990 4.055473 2.055434 4.398277 2.994178 5.681492 2.160008 2.773959 5.826275 0.000000 6.065337 4.419567 4.841296 6.315462 5.161906 2.798059 2.130338 6.406726 4.187291 5.114296 2.820998 4.087321 5.220369 4.695556 1.103521 5.389658 7.228882 2.890850 0.000000 6.063460 4.857983 4.408222 6.315738 5.162364 2.798521 2.130382 6.406880 4.187483 5.114613 2.821242 4.087838 5.220437 4.696570 1.103529 5.389591 7.229200 2.890612 1.779657 0.000000 7.430290 6.051854 6.039302 6.815829 6.149989 3.879131 2.102507 6.583802 4.569750 5.789429 3.374491 5.242078 5.254732 6.070641 1.101833 5.099012 7.806791 2.326864 1.800744 1.800762 0.000000 0.8388054 0.4583800 0.3150558 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4777 LenP2D= 16487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.31D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -842.465936114173 -842.533833565725 -0.067897451553 -842.644840866920 -0.111007301195 -842.648563918288 -0.003723051367 -842.655429181351 -0.006865263063 -842.657100315399 -0.001671134048 -842.657266120471 -0.000165805072 -842.657273429539 -0.000007309068 -842.657274781935 -0.000001352395 -842.657280092985 -0.000005311051 -842.657280156856 -0.000000063870 -842.657280227937 -0.000000071081 -842.657280286150 -0.000000058213 -842.657280294604 -0.000000008454 -842.657280294720 -0.000000000116 -842.657280294714 0.000000000007 -842.657280294735 -0.000000000022 -842.657280295 17 8.395996346847e+02 -4.000247815507e+03 1.307711833395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13963498e+00 -1.27978972e+00 4.17213739e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.006965533 0.068710952 0.000657267 -0.014116316 -0.036243977 -0.061864535 -0.014161026 -0.037528272 0.060999564 -0.016869815 -0.020863590 0.000008200 0.007660624 0.006330360 0.000024005 0.005750169 -0.001934152 -0.000001617 -0.013812504 -0.008661301 0.000012115 0.028574443 0.010105038 0.000038098 0.000023368 0.014711880 0.000044347 -0.011401758 -0.006871089 -0.000018572 -0.008651941 0.000787739 0.000053594 0.008275958 -0.002892025 -0.000010701 -0.019812802 -0.001159769 -0.000073028 0.037981783 0.003127995 0.000164556 -0.006686342 0.002136916 -0.000005932 0.009485647 0.000992622 -0.000008296 0.001178181 0.004851244 -0.000007563 0.005872429 0.002737076 -0.000011037 0.002398830 0.000527137 0.001448173 0.002388456 0.000528295 -0.001445076 0.002888148 0.000606920 -0.000003560 0.068710952 0.017863831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.675433569847 -842.675466796133 -0.000033226286 -842.675464531024 0.000002265109 -842.675489560719 -0.000025029695 -842.675494217622 -0.000004656903 -842.675494238324 -0.000000020703 -842.675494266281 -0.000000027957 -842.675494267860 -0.000000001579 -842.675494267941 -0.000000000081 -842.675494267958 -0.000000000017 -842.675494267996 -0.000000000038 -842.675494268 11 8.391059740788e+02 -3.988300249040e+03 1.302136533320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.296729 -24.294129 -24.294073 -14.094982 -14.061570 -14.061561 -14.031937 -14.022691 -10.147867 -10.022494 -10.007168 -10.003954 -9.960345 -9.949795 -9.948079 -1.182117 -1.105313 -1.101950 -0.995208 -0.942117 -0.899064 -0.834441 -0.779422 -0.761503 -0.684991 -0.675473 -0.612639 -0.600545 -0.585626 -0.563626 -0.523003 -0.509673 -0.503145 -0.481434 -0.478109 -0.457654 -0.443007 -0.429320 -0.416124 -0.411147 -0.383956 -0.379898 -0.375936 -0.375211 -0.349395 -0.349213 -0.346756 -0.334023 -0.331984 -0.283264 -0.273639 -0.264104 -0.261391 -0.232429 -0.221202 -0.101254 -0.065073 -0.031061 0.018577 0.039447 0.050128 0.057148 0.058138 0.073903 0.090992 0.098692 0.105923 0.114832 0.135982 0.155020 0.163851 0.166738 0.178480 0.187191 0.207876 0.209412 0.230045 0.238030 0.242252 0.252109 0.262113 0.267805 0.282969 0.283858 0.291838 0.316558 0.321489 0.333031 0.334721 0.336420 0.376365 0.380564 0.395985 0.405388 0.415023 0.425599 0.437210 0.450121 0.470816 0.489093 0.497826 0.504103 0.539204 0.541293 0.557975 0.565592 0.591214 0.592708 0.616057 0.655004 0.680891 0.687147 0.706003 0.720892 0.753697 0.767292 0.782311 0.798782 0.814200 0.851148 0.866518 0.893842 0.897138 0.913334 0.939577 0.970104 0.980667 1.006593 1.044793 1.048423 1.063923 1.076515 1.080776 1.095561 1.130379 1.148064 1.179285 1.196369 1.231634 1.321984 1.409881 1.424961 1.455356 1.506409 1.780919 1.890073 2.209287 22.252895 22.378460 22.485279 22.522023 22.540021 22.573638 22.683023 31.404471 31.458791 31.473420 31.510037 31.543446 52.906237 52.948595 53.071625 37.166370 37.166865 37.167002 22.044480 22.045923 22.049244 22.045558 22.045013 15.964974 15.955989 15.955081 15.953250 15.954048 15.951890 15.958183 3.290971 3.873472 3.876068 1.890494 1.865202 1.945758 2.105215 2.013501 1.862666 2.115609 1.655840 1.830721 2.182847 1.547434 1.883528 2.104461 2.694835 2.143935 2.154362 1.712622 1.841148 1.168212 1.511102 1.153211 1.546769 2.336031 3.009104 1.250297 2.358064 2.823537 3.357975 2.933617 3.432632 1.693076 2.089509 1.628522 2.011025 1.538723 1.944525 1.752497 2.011581 1.947388 2.050946 1.314203 3.002529 1.799017 2.486453 4.280964 1.636510 1.562204 1.468206 2.893497 1.538908 1.623169 1.899033 0.969384 2.333428 2.003195 1.892491 1.419712 1.290631 1.878267 1.574609 1.299936 1.737264 2.185094 2.366772 1.859731 1.424503 2.173014 1.535828 2.143200 1.596948 1.444812 1.819547 2.613191 1.955589 2.887416 2.082461 1.581105 2.110950 3.091163 1.606583 2.025162 2.309079 2.692633 2.054112 2.695162 1.977072 2.920052 2.080842 2.035405 2.109993 2.514534 2.859944 2.818972 2.121946 2.419517 2.195114 2.568383 2.774591 3.317057 2.746311 2.949648 2.965754 2.861290 3.317249 2.994369 2.826912 2.791248 3.425308 2.765510 2.873407 2.529323 3.069412 2.992169 2.771613 2.607220 3.413630 2.940486 3.096875 3.258329 2.826576 3.226935 3.785301 3.847644 4.103190 3.842277 4.067713 6.300658 6.381596 6.480847 57.405490 57.412661 57.384845 57.396130 57.404117 57.400215 57.388411 80.093259 80.054921 80.062745 80.071378 80.069332 135.443029 135.436468 135.431949 8.391059740788D+02 PT519S Sat Feb 3 16:27:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F N N N N N C C C C C C C H H H H H H -0.120580 -0.131200 -0.130901 -0.379337 -0.004889 -0.050380 -0.369227 0.018398 0.007245 0.105121 0.233060 -0.148345 -0.413689 0.319983 -0.607893 0.265765 0.352006 0.321050 0.260293 0.260286 0.213234 0.00000 -14.06156 -14.03194 -14.02269 -10.14787 -10.02249 -10.00717 -10.00395 -9.96035 -9.94979 -9.94808 -1.18212 -1.10531 -1.10195 -0.99521 -0.94212 -0.89906 -0.83444 -0.77942 -0.76150 -0.68499 -0.67547 -0.61264 -0.60054 -0.58563 -0.56363 -0.52300 -0.50967 -0.50314 -0.48143 -0.47811 -0.45765 -0.44301 -0.42932 -0.41612 -0.41115 -0.38396 -0.37990 -0.37594 -0.37521 -0.34940 -0.34921 -0.34676 -0.33402 -0.33198 -0.28326 -0.27364 -0.26410 -0.26139 -0.23243 -0.22120 -0.10125 -0.06507 -0.03106 0.01858 0.03945 0.05013 0.05715 0.05814 0.07390 0.09099 0.09869 0.10592 0.11483 0.13598 0.15502 0.16385 0.16674 0.17848 0.18719 0.20788 0.20941 0.23004 0.23803 0.24225 0.25211 0.26211 0.26780 0.28297 0.28386 0.29184 0.31656 0.32149 0.33303 0.33472 0.33642 0.37637 0.38056 0.39599 0.40539 0.41502 0.42560 0.43721 0.45012 0.47082 0.48909 0.49783 0.50410 0.53920 0.54129 0.55797 0.56559 0.59121 0.59271 0.61606 0.65500 0.68089 0.68715 0.70600 0.72089 0.75370 0.76729 0.78231 0.79878 0.81420 0.85115 0.86652 0.89384 0.89714 0.91333 0.93958 0.97010 0.98067 1.00659 1.04479 1.04842 1.06392 1.07651 1.08078 1.09556 1.13038 1.14806 1.17929 1.19637 1.23163 1.32198 1.40988 1.42496 1.45536 1.50641 1.78092 1.89007 2.20929 22.25290 22.37846 22.48528 22.52202 22.54002 22.57364 22.68302 31.40447 31.45879 31.47342 31.51004 31.54345 52.90624 52.94860 53.07163 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 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0.01028 0.02974 0.02455 0.02300 0.02425 -0.00006 -0.00273 -0.00516 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 N 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 19 H 1S 2S 20 H 1S 2S 21 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 N 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13103 0.86121 1.03347 0.90562 1.37543 1.12808 1.40640 0.46380 0.33619 0.49893 1.13104 0.86124 1.03146 0.91312 1.36488 1.34355 1.19856 0.46555 0.46479 0.38296 1.13104 0.86124 1.03148 0.91303 1.36467 1.34005 1.20236 0.46520 0.46268 0.38504 1.15921 0.83102 0.83600 0.74291 0.92272 1.01434 1.14786 0.09669 0.21738 0.42651 1.15974 0.83029 0.88634 0.75942 0.94742 1.09819 0.88650 -0.04282 0.18383 0.28809 1.15965 0.83038 0.87877 0.74240 0.99387 1.06014 0.90248 0.03344 0.12579 0.31245 1.15910 0.83121 0.81990 0.71823 0.98187 0.95370 1.18410 0.15506 0.09975 0.46519 1.16013 0.83000 0.91893 0.80364 0.94593 0.97455 0.87989 0.11694 0.06815 0.28965 1.17420 0.81404 0.74833 0.41532 0.90549 0.90236 0.85748 -0.07635 -0.01371 0.25910 1.17430 0.81405 0.77056 0.24688 0.87964 0.88008 0.83029 -0.04372 0.12833 0.19808 1.17439 0.81400 0.77693 0.24839 0.89031 0.88379 0.77989 0.03970 -0.00669 0.17488 1.17434 0.81425 0.77736 0.33167 0.88726 0.87080 0.81576 -0.04879 0.24833 0.23032 1.17434 0.81413 0.75942 0.54991 0.93477 0.86020 0.81486 0.15885 0.11109 0.23609 1.17489 0.81371 0.81776 0.34714 0.90488 0.68319 0.68995 0.11486 0.06518 0.06135 1.17425 0.81442 0.73643 0.69199 0.89882 0.81292 0.97405 0.14517 0.12055 0.23375 0.51228 0.22282 0.48466 0.16354 0.49514 0.18304 0.50767 0.23109 0.50767 0.23110 0.51194 0.27746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F N N N N N C C C C C C C H H H H H H -0.140154 -0.157166 -0.156777 -0.394656 0.002992 -0.039373 -0.368113 0.012192 0.013755 0.121518 0.224390 -0.101298 -0.413653 0.327077 -0.602335 0.264901 0.351793 0.321827 0.261247 0.261235 0.210599 0.00000 2.14072607e+00 -1.30970903e+00 1.01255928e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4412 -3.3289 0.0003 6.3787 -94.6187 -68.3629 -87.0940 -7.5477 -0.0007 0.0026 -11.2601 14.9956 -3.7355 -7.5477 -0.0007 0.0026 -3.0795 -6.0299 0.0210 27.0819 -33.6635 0.0052 -8.7214 8.1549 -0.0603 0.0213 -2466.3483 -1140.3888 -162.7892 -193.8829 0.7652 -26.3368 0.0721 0.6571 0.1797 -623.6958 -439.6306 -275.3237 0.2013 0.3348 -9.9209 0 -842.6754943 4.701E-9 3.917E-4 -8.3716352,11.1488758,-2.7772406,-5.6115498,-0.0005116,0.0019047 C01 [X(C7H6F3N5)] 2.1407261 -1.309709 0.0001013 @ 0.000354636 -0.000658723 -0.000008279 -0.000001105 -0.000320538 -0.000370557 0.000011193 -0.000317970 0.000367761 -0.001113752 0.000131495 0.000002645 -0.000031245 0.000463098 -0.000003647 0.000376950 0.000050147 -0.000020348 0.000117865 0.000152034 0.000004205 0.000732024 0.000052976 0.000003181 0.000657058 -0.000016837 0.000005641 0.000552767 0.000486270 -0.000010094 -0.000228991 -0.000179564 -0.000000163 -0.001187642 -0.000662823 0.000040664 -0.000538533 -0.000880401 -0.000002745 0.000099813 0.001544439 -0.000003947 0.000037458 0.000043980 -0.000001374 0.000142264 0.000169624 -0.000001400 0.000064595 -0.000042352 -0.000000060 -0.000024328 -0.000011163 -0.000001457 0.000006707 0.000003535 -0.000034189 0.000007760 0.000003884 0.000033467 -0.000035493 -0.000011113 0.000000698 211.1036095999999 AuxInfo=1/0/N:15,13,9,11,10,12,14,1,2,3,7,8,6,5,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2NN2C3C3C3C3C3CCHHHHHH/rB:;;;;;;s4;;s4s5s9;s6s7s9;s5s6;s8s9;s1s2s3s12;s7;s13;s4;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249361 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6F3N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 211.1036095999999 0 1 AuxInfo=1/0/N:15,13,9,11,10,12,14,1,2,3,7,8,6,5,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2NN2C3C3C3C3C3CCHHHHHH/rB:;;;;;;s4;;s4s5s9;s6s7s9;s5s6;s8s9;s1s2s3s12;s7;s13;s4;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20548.inp" -scrdir="/scratch/" chk=000249361-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 000249361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001542 0.000391 0.029329 0.007836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.077280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.3822784589 162 384 162 55 55 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.1036095999999 AuxInfo=1/0/N:15,13,9,11,10,12,14,1,2,3,7,8,6,5,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2NN2C3C3C3C3C3CCHHHHHH/rB:;;;;;;s4;;s4s5s9;s6s7s9;s5s6;s8s9;s1s2s3s12;s7;s13;s4;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263391 0.000000 2.263225 2.268245 0.000000 5.059678 5.782833 5.790734 0.000000 2.696169 3.443272 3.450274 2.463492 0.000000 3.655069 2.895075 2.888184 4.086373 2.455372 0.000000 5.985062 5.040086 5.032336 4.713755 4.238355 2.345813 0.000000 6.309630 6.756704 6.762678 1.393764 3.628189 4.643451 4.556736 0.000000 5.004795 4.917633 4.918683 2.246087 2.499644 2.423071 2.467732 2.309819 0.000000 4.060850 4.523841 4.529398 1.380276 1.366658 2.724549 3.714746 2.306530 1.432049 0.000000 4.792617 4.181066 4.176698 3.579384 2.872642 1.371276 1.367473 3.742040 1.439460 2.428782 0.000000 2.447014 2.432350 2.432766 3.584542 1.353892 1.364485 3.586936 4.513347 2.716787 2.248424 2.347755 0.000000 6.261775 6.306392 6.308877 2.188420 3.610328 3.841154 3.280233 1.363089 1.434810 2.276969 2.694994 4.099816 0.000000 1.403421 1.415956 1.415684 4.906482 2.456678 2.422457 4.764725 5.964607 4.240442 3.661565 3.699864 1.525217 5.623166 0.000000 6.328725 4.993081 4.980478 6.049288 5.139704 2.802511 1.471624 6.007237 3.829349 4.915556 2.491508 4.166881 4.749277 4.969475 0.000000 7.267758 7.137486 7.138473 3.216209 4.655998 4.530637 3.380217 2.112176 2.293585 3.348398 3.230817 5.009454 1.088730 6.531458 4.818379 0.000000 5.158972 6.195718 6.205931 1.018315 2.850145 4.864926 5.704619 2.094075 3.242374 2.160053 4.520652 4.138775 3.149319 5.278252 7.007652 4.121790 0.000000 6.836776 5.993512 5.987117 4.808733 4.836981 3.263819 1.019086 4.351404 2.651990 4.055473 2.055434 4.398277 2.994177 5.681492 2.160008 2.773959 5.826274 0.000000 6.065337 4.419567 4.841296 6.315462 5.161906 2.798059 2.130338 6.406726 4.187291 5.114296 2.820998 4.087321 5.220369 4.695557 1.103521 5.389658 7.228881 2.890851 0.000000 6.063460 4.857983 4.408222 6.315738 5.162364 2.798521 2.130382 6.406880 4.187482 5.114613 2.821242 4.087838 5.220437 4.696570 1.103529 5.389591 7.229200 2.890612 1.779657 0.000000 7.430290 6.051854 6.039302 6.815829 6.149989 3.879131 2.102508 6.583802 4.569749 5.789430 3.374491 5.242078 5.254732 6.070641 1.101833 5.099013 7.806791 2.326865 1.800744 1.800762 0.000000 C7H6F3N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.1036095999999 AuxInfo=1/0/N:15,13,9,11,10,12,14,1,2,3,7,8,6,5,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2NN2C3C3C3C3C3CCHHHHHH/rB:;;;;;;s4;;s4s5s9;s6s7s9;s5s6;s8s9;s1s2s3s12;s7;s13;s4;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8388054 0.4583800 0.3150558 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= 5253 NPrTT= 27828 LenC2= 4777 LenP2D= 16487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.31D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -842.473428485503 -842.543148849756 -0.069720364253 -842.663962722407 -0.120813872652 -842.669799902968 -0.005837180561 -842.673836084746 -0.004036181778 -842.675367477668 -0.001531392921 -842.675502110472 -0.000134632805 -842.675511187489 -0.000009077017 -842.675495248352 0.000015939137 -842.675494614068 0.000000634285 -842.675495521579 -0.000000907511 -842.675495538339 -0.000000016761 -842.675495558947 -0.000000020608 -842.675495559995 -0.000000001048 -842.675495560184 -0.000000000190 -842.675495560201 -0.000000000017 -842.675495560194 0.000000000008 -842.675495560 17 8.391059664235e+02 -3.988300291126e+03 1.302136550684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337977. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 4.02D+02 1.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 1.75D+02 2.55D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 9.56D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 9.62D-04 3.82D-03. 55 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 3.49D-07 7.76D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 3.14D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 4.68D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.991 -7.935 143.114 0.007 0.004 56.431 270.606 -21.868 322.046 0.032 0.016 91.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT883.200S Sat Feb 3 16:31:21 2018 -24.29673 -24.29413 -24.29407 -14.09498 -14.06157 -14.06156 -14.03194 -14.02269 -10.14787 -10.02250 -10.00717 -10.00396 -9.96035 -9.94980 -9.94808 -1.18212 -1.10531 -1.10195 -0.99521 -0.94212 -0.89906 -0.83444 -0.77942 -0.76150 -0.68499 -0.67547 -0.61264 -0.60055 -0.58563 -0.56363 -0.52300 -0.50967 -0.50314 -0.48143 -0.47811 -0.45765 -0.44301 -0.42932 -0.41612 -0.41115 -0.38396 -0.37990 -0.37594 -0.37521 -0.34939 -0.34921 -0.34675 -0.33402 -0.33198 -0.28327 -0.27364 -0.26410 -0.26139 -0.23243 -0.22120 -0.10125 -0.06507 -0.03106 0.01858 0.03945 0.05013 0.05715 0.05814 0.07390 0.09099 0.09869 0.10592 0.11483 0.13598 0.15502 0.16385 0.16673 0.17848 0.18718 0.20787 0.20940 0.23004 0.23803 0.24224 0.25210 0.26211 0.26780 0.28297 0.28385 0.29184 0.31655 0.32149 0.33303 0.33472 0.33642 0.37636 0.38056 0.39598 0.40539 0.41503 0.42559 0.43721 0.45012 0.47082 0.48909 0.49783 0.50410 0.53920 0.54129 0.55797 0.56559 0.59121 0.59271 0.61605 0.65500 0.68089 0.68714 0.70601 0.72089 0.75370 0.76729 0.78231 0.79878 0.81420 0.85115 0.86651 0.89384 0.89713 0.91333 0.93957 0.97010 0.98067 1.00658 1.04479 1.04841 1.06392 1.07651 1.08078 1.09556 1.13038 1.14806 1.17928 1.19637 1.23163 1.32198 1.40988 1.42495 1.45536 1.50642 1.78092 1.89007 2.20929 22.25290 22.37846 22.48528 22.52202 22.54002 22.57364 22.68302 31.40447 31.45879 31.47342 31.51004 31.54344 52.90624 52.94860 53.07163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F N N N N N C C C C C C C H H H H H H -0.140157 -0.157167 -0.156778 -0.394652 0.003028 -0.039376 -0.368112 0.012197 0.013776 0.121472 0.224365 -0.101275 -0.413668 0.327078 -0.602344 0.264906 0.351796 0.321824 0.261249 0.261237 0.210603 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 F F F N N N N N C C C C C C C -0.140157 -0.157167 -0.156778 -0.042856 0.003028 -0.039376 -0.046288 0.012197 0.013776 0.121472 0.224365 -0.101275 -0.148763 0.327078 0.130744 0.00000 2.11603600e+00 1.34926082e+00 -1.20226017e-03 1.37990608e+02 -7.93465059e+00 1.43113707e+02 7.33963937e-03 3.81115484e-03 5.64313161e+01 -19.3556 -8.1232 -4.9589 0.0005 0.0008 0.0010 3.3753 17.4705 81.8163 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 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|A|A|A|A|A|A|A|A|A -16.8802 16.7443 81.8130 106.3922 122.2740 172.8185 185.8659 239.8981 273.5080 278.0735 312.9787 366.0592 375.4808 472.2940 477.3731 485.9131 506.6044 541.2854 617.7318 633.6677 667.8289 670.4442 704.6162 714.0394 757.3882 796.6267 836.0438 883.1723 912.6123 998.4356 1006.2009 1044.3791 1051.5297 1068.3940 1122.6713 1151.1872 1169.5574 1203.4568 1249.2438 1310.6673 1362.7456 1378.4437 1384.4326 1410.4243 1425.1372 1455.2090 1457.5938 1480.1151 1506.9747 1559.3919 1607.0857 3000.6423 3086.0678 3118.1346 3218.5775 3589.3115 3614.1816 1.1424 5.6113 8.2016 3.9969 5.4060 4.6908 5.2422 6.1053 8.7194 10.2035 8.9630 5.5737 10.4106 1.9441 9.3708 2.6090 7.5094 9.6852 3.9160 14.7007 1.3578 7.4679 6.4020 8.9348 9.5890 3.2284 1.8144 7.9833 4.5147 5.4131 12.9968 5.0157 8.8389 3.2930 1.2865 4.2288 2.3182 1.9653 4.5971 1.9563 11.1478 4.5022 4.6727 2.5468 1.8461 1.0396 1.6357 1.4446 1.9443 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