Gaussian 09 GINC-KIMIK2072 CBGUSER 000278835 EM64L-G09RevD.01 21-Mar-2018 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 219.12230959999988 0 1 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12057.inp" -scrdir="/scratch/" chk=000278835.chk nprocshared=4 mem=3GB #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 000278835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R23 R24 R25 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 16 15 15 15 9 10 6 8 22 23 24 8 9 12 11 13 11 15 17 14 18 16 19 16 20 21 1.3443 1.345 1.3365 1.3929 1.3285 1.4221 1.4115 1.0327 1.0295 1.0281 1.4491 1.4241 1.4271 1.3918 1.4326 1.4215 1.5245 1.0855 1.374 1.0907 1.3717 1.0929 1.425 1.0899 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 9 6 6 8 5 5 23 8 8 9 5 5 7 4 4 7 4 4 11 8 8 10 7 7 14 9 9 16 12 12 16 1 1 1 2 2 3 13 13 14 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 8 22 22 23 24 24 9 12 12 7 11 11 7 13 13 11 15 15 10 17 17 14 18 18 16 19 19 16 20 20 2 3 10 3 10 10 14 21 21 117.8124 121.6737 108.971 116.5332 108.328 112.7968 106.7848 117.5754 124.0645 118.3596 118.8042 121.8303 119.1866 122.353 117.5204 120.1263 124.6538 117.0026 118.3433 118.417 122.1865 119.3832 120.6671 119.3305 120.0013 119.7214 118.1211 122.1575 120.6243 120.6978 118.6778 103.934 104.1052 113.0516 104.039 112.9262 117.4183 120.5013 120.7261 118.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 9 9 8 8 22 22 6 6 22 22 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 4 4 7 7 4 4 15 15 4 4 4 11 11 11 7 7 18 18 9 9 19 19 12 12 20 20 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 7 13 11 15 23 24 23 24 7 11 7 11 5 11 5 11 4 13 4 13 14 18 14 18 10 17 10 17 16 19 16 19 8 17 8 17 1 2 3 1 2 3 16 20 16 20 14 21 14 21 13 21 13 21 -0.2811 179.9129 0.1921 179.9945 88.3059 -29.6775 -131.5963 110.4204 161.8272 -23.0759 24.5187 -160.3844 174.7611 -0.4677 -4.9653 179.8059 0.42 -179.779 -179.8376 -0.0365 179.7669 0.146 0.0425 -179.5784 -174.6934 3.9702 0.3853 179.0489 179.8467 -0.2451 0.0362 179.9444 -0.2547 -178.9566 179.9454 1.2434 120.641 -121.7051 -0.6321 -59.5437 58.1102 179.1832 -0.0472 -179.9278 179.5712 -0.3093 -0.0402 179.9343 -179.9445 0.03 0.0463 -179.9286 179.9292 -0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5730 LenP2D= 19540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.96D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00448 0.00808 0.01180 0.01598 0.01627 0.01669 0.01742 0.01834 0.01875 0.01954 0.01975 0.02040 0.02072 0.02100 0.02166 0.02215 0.02302 0.03191 0.10011 0.10881 0.15624 0.15883 0.16000 0.16000 0.16009 0.16016 0.16023 0.16449 0.22004 0.22189 0.22559 0.23679 0.24489 0.24972 0.24993 0.25012 0.25031 0.25172 0.26040 0.31055 0.34482 0.34703 0.34733 0.34830 0.35402 0.36084 0.37467 0.37585 0.38925 0.39098 0.40615 0.41409 0.42339 0.42549 0.42942 0.43422 0.43762 0.44919 0.47533 0.48456 0.50304 0.53338 0.56108 0.56612 0.58298 RFO step: Lambda=-2.67961707D-07. 1 2 0.00080950 0.00000059 0.00001796 0.00001796 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.69872 2.69852 2.63080 2.62849 2.53680 2.65544 2.62561 1.92350 1.93916 1.93921 2.75135 2.73683 2.70255 2.66231 2.70338 2.68624 2.86799 2.06358 2.64421 2.07199 2.63955 2.06730 2.69891 2.06962 2.06937 2.02755 2.17292 2.00454 2.10573 1.98972 1.98973 1.99693 2.05028 2.16132 2.07159 2.10273 2.11686 2.06359 2.15500 2.04561 2.08257 2.19723 2.04116 2.04480 2.07272 2.11466 2.09581 2.10867 2.11193 2.06258 2.10706 2.04471 2.13141 2.10098 2.09236 2.08985 1.83262 1.86689 1.94130 1.86668 1.94240 2.00384 2.09549 2.09809 2.08961 0.00076 -3.14056 -0.00023 -3.14037 1.16779 -1.16947 -1.97423 1.97169 3.14119 -0.00022 0.00005 -3.14136 3.14097 -0.00080 -0.00095 3.14047 -0.00025 3.14107 -3.14153 -0.00022 -3.14091 0.00038 0.00035 -3.14155 -3.14048 0.00101 0.00129 -3.14041 3.14126 -0.00029 -0.00007 3.14156 -0.00081 3.14088 3.13933 -0.00216 2.12728 -2.11901 0.00443 -1.01299 1.02391 -3.13584 -0.00020 -3.14158 -3.14149 0.00031 0.00024 -3.14146 -3.14140 0.00009 -0.00010 3.14159 3.14128 -0.00021 0.00008 0.00009 0.00014 0.00002 0.00004 0.00015 -0.00010 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00007 0.00006 -0.00001 -0.00002 -0.00009 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00007 -0.00008 0.00005 -0.00007 0.00007 0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -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 0.00000 0.00002 0.00000 0.00033 0.00000 -0.00003 0.00038 -0.00004 -0.00002 0.00003 0.00011 0.00001 0.00006 -0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00017 -0.00027 0.00010 -0.00061 -0.00056 -0.00028 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00005 0.00006 -0.00011 -0.00004 0.00007 -0.00004 -0.00001 0.00007 -0.00006 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00001 -0.00007 -0.00015 0.00017 -0.00013 0.00016 0.00000 -0.00002 0.00001 0.00002 -0.00013 -0.00014 0.00000 -0.00058 0.00169 0.00336 -0.00107 0.00060 -0.00190 -0.00195 0.00103 0.00098 -0.00049 -0.00044 -0.00053 -0.00048 0.00035 0.00036 0.00039 0.00040 -0.00026 -0.00054 -0.00030 -0.00059 0.00038 0.00018 0.00033 0.00013 -0.00019 -0.00006 -0.00020 -0.00007 -0.00011 0.00009 0.00047 0.00067 0.00016 0.00027 0.00023 -0.00037 -0.00026 -0.00030 0.00000 -0.00010 0.00027 0.00017 -0.00011 -0.00002 -0.00024 -0.00015 0.00021 0.00012 0.00031 0.00022 0.00011 0.00010 0.00015 0.00006 0.00005 0.00025 -0.00021 -0.00002 0.00015 0.00004 0.00001 -0.00004 -0.00015 0.00012 0.00000 -0.00005 -0.00029 -0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00011 -0.00002 0.00000 -0.00001 0.00010 -0.00029 0.00018 0.00012 0.00006 -0.00032 0.00010 -0.00015 0.00005 -0.00012 0.00023 -0.00011 -0.00003 0.00011 -0.00008 0.00000 0.00003 -0.00003 0.00005 0.00013 -0.00018 0.00003 -0.00001 -0.00002 0.00005 0.00004 -0.00009 -0.00003 -0.00009 0.00013 -0.00014 -0.00013 0.00002 -0.00004 0.00008 0.00017 -0.00001 -0.00009 0.00011 0.00014 -0.00045 0.00012 -0.00044 -0.00165 -0.00135 0.00052 0.00082 0.00030 0.00027 -0.00199 -0.00202 0.00023 0.00026 0.00013 0.00016 -0.00033 0.00028 -0.00024 0.00037 -0.00015 -0.00016 -0.00025 -0.00025 0.00000 -0.00029 -0.00003 -0.00031 0.00032 0.00036 -0.00025 -0.00021 -0.00017 0.00011 0.00038 0.00067 0.00149 0.00139 0.00152 0.00098 0.00088 0.00101 -0.00001 0.00005 0.00000 0.00006 -0.00001 0.00003 -0.00005 -0.00001 0.00014 0.00010 0.00008 0.00004 0.00012 0.00011 0.00048 0.00005 0.00003 0.00062 -0.00025 -0.00005 0.00018 0.00015 0.00003 0.00002 -0.00017 0.00013 -0.00004 -0.00001 -0.00031 -0.00004 0.00009 0.00001 0.00005 0.00000 -0.00014 -0.00001 -0.00001 -0.00004 0.00005 -0.00045 0.00039 -0.00050 -0.00050 -0.00061 0.00009 -0.00012 0.00003 -0.00010 0.00020 -0.00010 -0.00002 0.00009 -0.00007 0.00005 0.00009 -0.00014 0.00002 0.00020 -0.00021 0.00002 0.00006 -0.00008 0.00006 0.00000 -0.00005 -0.00001 -0.00013 0.00014 -0.00021 -0.00028 0.00019 -0.00017 0.00024 0.00018 -0.00003 -0.00009 0.00012 0.00002 -0.00059 0.00012 -0.00102 0.00005 0.00201 -0.00055 0.00141 -0.00160 -0.00168 -0.00097 -0.00104 -0.00026 -0.00018 -0.00040 -0.00032 0.00002 0.00063 0.00016 0.00077 -0.00040 -0.00070 -0.00055 -0.00084 0.00038 -0.00011 0.00030 -0.00018 0.00013 0.00030 -0.00044 -0.00028 -0.00029 0.00019 0.00086 0.00133 0.00165 0.00166 0.00175 0.00061 0.00062 0.00072 -0.00001 -0.00005 0.00027 0.00023 -0.00012 0.00001 -0.00029 -0.00016 0.00035 0.00022 0.00039 0.00026 2.69884 2.69863 2.63128 2.62854 2.53683 2.65607 2.62535 1.92346 1.93934 1.93936 2.75138 2.73685 2.70238 2.66244 2.70334 2.68624 2.86768 2.06354 2.64430 2.07200 2.63959 2.06730 2.69877 2.06961 2.06936 2.02751 2.17297 2.00409 2.10612 1.98923 1.98924 1.99632 2.05037 2.16119 2.07163 2.10263 2.11706 2.06349 2.15498 2.04570 2.08251 2.19728 2.04125 2.04466 2.07273 2.11485 2.09560 2.10869 2.11199 2.06250 2.10712 2.04471 2.13136 2.10097 2.09223 2.08999 1.83241 1.86661 1.94148 1.86651 1.94264 2.00401 2.09545 2.09800 2.08973 0.00077 -3.14115 -0.00011 -3.14139 1.16784 -1.16746 -1.97478 1.97310 3.13959 -0.00190 -0.00092 3.14078 3.14071 -0.00098 -0.00135 3.14014 -0.00023 -3.14148 -3.14138 0.00055 -3.14131 -0.00032 -0.00019 3.14080 -3.14010 0.00090 0.00159 -3.14059 3.14139 0.00001 -0.00052 3.14129 -0.00109 3.14108 3.14018 -0.00083 2.12893 -2.11735 0.00618 -1.01238 1.02453 -3.13513 -0.00021 3.14155 -3.14122 0.00054 0.00012 -3.14144 3.14149 -0.00007 0.00025 -3.14137 -3.14151 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000034 0.003545 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724507e-07 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 R23 R24 R25 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 16 15 15 15 9 10 6 8 22 23 24 8 9 12 11 13 11 15 17 14 18 16 19 16 20 21 1.4281 1.428 1.3922 1.3909 1.3424 1.4052 1.3894 1.0179 1.0262 1.0262 1.456 1.4483 1.4301 1.4088 1.4306 1.4215 1.5177 1.092 1.3993 1.0964 1.3968 1.094 1.4282 1.0952 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 A38 A39 A40 9 6 6 8 5 5 23 8 8 9 5 5 7 4 4 7 4 4 11 8 8 10 7 7 14 9 9 16 12 12 16 1 1 1 2 2 3 13 13 14 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 8 22 22 23 24 24 9 12 12 7 11 11 7 13 13 11 15 15 10 17 17 14 18 18 16 19 19 16 20 20 2 3 10 3 10 10 14 21 21 116.1702 124.4993 114.8515 120.6492 114.0027 114.0032 114.4156 117.4721 123.8343 118.6936 120.4774 121.2874 118.2352 123.4726 117.2047 119.3227 125.8917 116.9496 117.1586 118.758 121.1609 120.0811 120.818 121.0048 118.1772 120.7259 117.1532 122.1209 120.3772 119.8833 119.7395 105.0015 106.965 111.2282 106.9528 111.2914 114.8114 120.0626 120.2115 119.7259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 9 9 8 8 22 22 6 6 22 22 9 9 12 12 8 8 12 12 8 8 9 9 5 5 7 7 4 4 7 7 4 4 15 15 4 4 4 11 11 11 7 7 18 18 9 9 19 19 12 12 20 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 7 13 11 15 23 24 23 24 7 11 7 11 5 11 5 11 4 13 4 13 14 18 14 18 10 17 10 17 16 19 16 19 8 17 8 17 1 2 3 1 2 3 16 20 16 20 14 21 14 21 13 21 13 0.0434 -179.9409 -0.0133 -179.93 66.9096 -67.0058 -113.1148 112.9697 179.9772 -0.0126 0.003 180.0132 179.9642 -0.0457 -0.0545 179.9356 -0.0142 -180.0302 -179.9965 -0.0125 -179.9608 0.0215 0.0203 180.0026 -179.9363 0.0579 0.0737 -179.9321 179.9808 -0.0167 -0.0042 179.9984 -0.0463 179.9594 179.8703 -0.124 121.8841 -121.4101 0.2536 -58.0401 58.6657 -179.6706 -0.0113 180.0006 -179.9941 0.0178 0.0135 -179.9922 180.0108 0.0051 -0.0059 -180.0002 -180.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 219.12230959999988 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.118295 0.000000 2.114054 2.113669 0.000000 3.386413 3.392370 2.743145 0.000000 5.277313 5.307705 6.141825 4.251000 0.000000 5.455872 5.338089 6.582282 5.168646 1.422065 0.000000 4.984620 4.980154 5.053438 2.468082 2.462363 3.762491 0.000000 4.298922 4.289687 4.862692 2.842370 1.411532 2.474403 1.449065 0.000000 4.568672 4.572383 4.135954 1.392924 3.742770 4.923763 1.424118 2.457332 0.000000 2.395020 2.393877 2.446783 1.328541 3.728141 4.347010 2.775033 2.416850 2.330691 0.000000 2.992683 2.979724 3.723474 2.435890 2.449893 2.931754 2.450327 1.391846 2.787469 1.421544 0.000000 6.385037 6.380337 6.424305 3.744966 2.930901 4.307653 1.427093 2.540277 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29603 -24.29595 -24.29271 -14.06984 -14.04227 -14.01081 -10.14425 -9.98513 -9.97344 -9.95983 -9.94430 -9.93219 -9.93194 -9.92849 -9.92523 -9.92131 -1.23535 -1.12788 -1.12638 -0.94068 -0.89295 -0.80561 -0.78281 -0.73028 -0.71174 -0.69951 -0.65688 -0.60063 -0.59400 -0.56953 -0.54197 -0.53017 -0.52895 -0.51008 -0.49014 -0.48231 -0.47348 -0.44176 -0.43052 -0.42921 -0.41086 -0.40052 -0.39707 -0.39212 -0.39056 -0.35883 -0.35722 -0.34916 -0.33539 -0.33529 -0.32900 -0.32815 -0.32227 -0.25542 -0.25186 -0.23983 -0.22265 -0.20985 -0.09570 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13095 0.86130 1.02748 0.89660 1.34278 1.36519 1.24044 0.44237 0.46433 0.37015 1.13095 0.86130 1.02743 0.89629 1.32918 1.38003 1.23919 0.43346 0.47629 0.36870 1.13095 0.86126 1.03060 0.89081 1.38824 1.14573 1.41291 0.46677 0.29818 0.49228 1.15971 0.83030 0.88332 0.76908 0.94312 1.14397 0.84948 -0.07378 0.23796 0.27761 1.15924 0.83106 0.82809 0.77055 0.95106 0.90325 1.20405 0.15249 0.12069 0.47089 1.15947 0.83093 0.85820 0.78046 1.01953 1.01156 0.99138 0.28571 0.35063 0.22268 1.17426 0.81380 0.74992 0.45290 0.92134 0.91240 0.80583 -0.16567 -0.15976 0.21945 1.17441 0.81387 0.76894 0.30925 0.94842 0.84676 0.77596 -0.11010 -0.07344 0.19742 1.17436 0.81380 0.76503 0.39851 0.87034 0.93313 0.78587 0.10778 0.01144 0.21541 1.17430 0.81405 0.76559 0.37115 0.87565 0.91515 0.81359 -0.06298 0.13318 0.22230 1.17421 0.81406 0.74019 0.52639 0.92493 0.92172 0.82492 0.10232 0.15645 0.27351 1.17432 0.81402 0.75019 0.53255 0.91684 0.94592 0.77560 0.03428 0.14749 0.24950 1.17439 0.81398 0.75830 0.53523 0.93275 0.94259 0.74379 0.01115 0.19007 0.21791 1.17438 0.81408 0.75502 0.53859 0.95148 0.91724 0.75111 0.15492 -0.02006 0.23030 1.17464 0.81374 0.82323 0.25332 0.93375 0.72557 0.71512 0.11373 0.09626 0.07108 1.17439 0.81411 0.75710 0.52779 0.94151 0.92837 0.75044 0.02530 0.05725 0.23768 0.51344 0.22799 0.52148 0.27078 0.51144 0.21281 0.51757 0.24458 0.51679 0.24186 0.49462 0.19479 0.50155 0.20006 0.50223 0.20856 4.5937 2.9727 -0.6206 5.5067 -88.1308 -86.3410 -94.6848 -9.7025 0.0431 -0.1382 1.5881 3.3779 -4.9659 -9.7025 0.0431 -0.1382 61.3303 -42.2387 -3.9994 -9.9707 -1.7464 -5.4860 -16.2042 -7.0661 6.3790 -1.7270 -2768.9493 -1686.1077 -175.9003 -24.0520 30.5405 -139.1240 108.6679 37.9819 52.9520 -682.9443 -558.3573 -304.6046 8.0688 19.7511 8.9420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.12230959999988 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265915 0.000000 2.266672 2.266410 0.000000 3.445742 3.443204 2.711099 0.000000 5.232416 5.241492 6.143586 4.279462 0.000000 5.298749 5.309993 6.583063 5.201344 1.405200 0.000000 4.990305 4.993387 5.054639 2.500856 2.470284 3.790816 0.000000 4.286289 4.292791 4.887800 2.890073 1.389411 2.473200 1.455952 0.000000 4.591815 4.591136 4.101974 1.390936 3.763536 4.955654 1.448268 2.482489 0.000000 2.431536 2.432367 2.452487 1.342418 3.720525 4.337108 2.781774 2.435667 2.320307 0.000000 2.964984 2.971399 3.736224 2.461743 2.438935 2.917323 2.458744 1.408835 2.790915 1.421498 0.000000 6.389024 6.392071 6.424012 3.775320 2.956962 4.360025 1.430130 2.546327 2.476214 4.208526 3.797342 0.000000 5.770794 5.767788 4.915426 2.408446 4.952713 6.240292 2.484610 3.795005 1.430568 3.618003 4.221352 2.835508 0.000000 7.250213 7.250893 6.941418 4.232467 4.355057 5.758869 2.460403 3.815881 2.843168 5.012901 4.916995 1.399255 2.447334 0.000000 1.428099 1.427996 1.392160 2.439695 4.947577 5.252569 4.299342 3.805252 3.708833 1.517676 2.508683 5.726093 4.847585 6.490133 0.000000 6.985726 6.983756 6.291769 3.697548 5.189737 6.574317 2.854161 4.308706 2.457524 4.776897 5.089901 2.453332 1.396787 1.428202 6.120683 0.000000 2.800970 2.809967 4.067521 3.424250 2.707284 2.616360 3.464916 2.183893 3.881164 2.183848 1.091998 4.716913 5.311078 5.919953 2.692289 6.169796 0.000000 6.964363 6.969157 7.250663 4.693352 2.677706 3.991715 2.205205 2.818509 3.481754 4.909388 4.209773 1.096449 3.931393 2.146864 6.409967 3.435047 4.964422 0.000000 5.853453 5.848142 4.637173 2.579233 5.891526 7.115316 3.459039 4.642760 2.161420 3.915247 4.810520 3.928985 1.093970 3.454556 4.882643 2.184657 5.868425 5.025100 0.000000 8.308650 8.309652 8.035558 5.327335 5.019320 6.393598 3.451406 4.706567 3.938337 6.088248 5.902825 2.164350 3.435137 1.095193 7.574889 2.188842 6.863844 2.462720 4.359737 0.000000 7.899661 7.896492 7.030935 4.572928 6.262532 7.654009 3.949160 5.403756 3.451221 5.744432 6.155407 3.439963 2.165529 2.188588 7.012544 1.095063 7.240840 4.327105 2.529565 2.514469 0.000000 6.180730 6.189352 6.983896 4.881192 1.017874 2.052532 2.673773 2.099629 4.104250 4.533436 3.360690 2.624862 5.087912 3.983777 5.854692 5.045125 3.721105 2.001369 6.113186 4.457970 6.061702 0.000000 4.921863 5.315147 6.495968 5.355848 2.049562 1.026158 4.207123 2.856200 5.254548 4.393398 3.020652 4.883463 6.574817 6.260279 5.149657 6.997963 2.541278 4.585936 7.393204 6.932060 8.079138 2.734215 0.000000 5.306371 4.936104 6.500878 5.357417 2.049590 1.026187 4.207299 2.856802 5.255304 4.395226 3.021982 4.882671 6.575122 6.259325 5.152701 6.997517 2.542428 4.584553 7.393827 6.930691 8.078542 2.733504 1.725284 0.000000 0.7389299 0.3824525 0.2653179 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= 170 170 170 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5721 LenP2D= 19465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.403916310054 -848.432769368435 -0.028853058381 -848.594782917595 -0.162013549160 -848.606617039269 -0.011834121674 -848.629126680012 -0.022509640743 -848.631460544292 -0.002333864280 -848.631668416750 -0.000207872458 -848.631688651521 -0.000020234771 -848.631690135675 -0.000001484154 -848.631766972017 -0.000076836342 -848.631767136090 -0.000000164073 -848.631767101798 0.000000034292 -848.631767194787 -0.000000092989 -848.631767196123 -0.000000001336 -848.631767196191 -0.000000000068 -848.631767196207 -0.000000000017 -848.631767196213 -0.000000000006 -848.631767196 17 8.456585660468e+02 -4.161763387792e+03 1.382458373655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80729036e+00 1.16956304e+00 -2.44152216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019224936 0.038625814 0.062271159 -0.022750470 0.032747856 -0.064355209 0.003824672 -0.066335752 0.003044370 0.004439417 -0.013658645 0.001451852 0.011792990 -0.008628852 -0.018687383 -0.014072265 0.004590975 0.013158755 0.003169301 0.005285930 -0.000460136 0.014574454 0.013772866 0.007573273 -0.011779466 -0.011519057 -0.000198408 -0.000812584 0.000911862 -0.001477717 -0.010248982 -0.002717707 -0.000455987 -0.011370531 0.016493899 -0.000770330 -0.019514152 -0.001567521 0.000808698 0.012990685 -0.011524781 0.000240196 0.037905077 -0.000987158 -0.001161633 0.019286688 -0.000957656 -0.000426324 -0.002881093 0.004318746 0.000521657 0.004375132 0.001831777 0.000344234 -0.001642822 0.000302805 -0.000096517 0.003383478 0.001657955 -0.000255845 0.001273941 -0.002673359 0.000126540 -0.006208391 -0.003463363 0.006755117 0.002259327 0.006295768 0.002438082 0.001230530 -0.002802403 -0.010388443 0.066335752 0.017152712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.654716511051 -848.654743221860 -0.000026710808 -848.654742386603 0.000000835257 -848.654743619161 -0.000001232559 -848.654743634754 -0.000000015593 -848.654743646038 -0.000000011284 -848.654743647398 -0.000000001360 -848.654743647497 -0.000000000100 -848.654743647498 -0.000000000001 -848.654743647 9 8.448038358373e+02 -4.139543408116e+03 1.372116069872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13104 0.86125 1.03003 0.91437 1.35494 1.33224 1.21917 0.46418 0.46734 0.39935 1.13104 0.86125 1.03004 0.91442 1.34019 1.36971 1.19641 0.45590 0.48841 0.38646 1.13103 0.86121 1.03357 0.90601 1.40162 1.10795 1.40244 0.47606 0.31818 0.49357 1.15976 0.83025 0.88658 0.77903 0.93756 1.12795 0.85678 -0.06547 0.23383 0.28098 1.15905 0.83132 0.81219 0.72334 0.95824 0.90802 1.24287 0.17529 0.12549 0.47517 1.15926 0.83127 0.83585 0.74357 1.04526 1.04642 0.97914 0.30611 0.38946 0.19768 1.17428 0.81383 0.74840 0.46529 0.91470 0.90275 0.80763 -0.17614 -0.16157 0.22309 1.17442 0.81389 0.76916 0.29883 0.94840 0.84801 0.76823 -0.13186 -0.05637 0.18979 1.17438 0.81381 0.76490 0.40663 0.87168 0.92463 0.78411 0.09334 0.02521 0.21625 1.17431 0.81406 0.76672 0.36189 0.86861 0.91427 0.81648 -0.10932 0.12404 0.22705 1.17423 0.81408 0.73937 0.54018 0.91737 0.91775 0.82491 0.11829 0.13878 0.27614 1.17435 0.81405 0.74908 0.54839 0.91272 0.93485 0.77379 0.02421 0.15391 0.25568 1.17441 0.81400 0.75793 0.54931 0.92510 0.94063 0.74079 0.00574 0.18738 0.22269 1.17441 0.81411 0.75467 0.54806 0.94389 0.90957 0.74948 0.15238 -0.01416 0.23549 1.17490 0.81364 0.81381 0.36751 0.90362 0.69047 0.68221 0.11085 0.08938 0.07079 1.17442 0.81414 0.75674 0.53834 0.93137 0.92465 0.74787 0.03526 0.05911 0.24056 0.50987 0.22931 0.51901 0.27918 0.51123 0.21558 0.51536 0.25095 0.51472 0.24719 0.49597 0.17782 0.49587 0.19746 0.49587 0.19752 Mulliken charges: 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 F F F N N N C C C C C C C C C C H H H H H H H H -0.173901 -0.173839 -0.131650 -0.027265 -0.410988 -0.534015 0.287724 0.377522 -0.074949 0.041897 -0.461100 -0.341008 -0.317993 -0.267905 0.282819 -0.222448 0.260818 0.201810 0.273193 0.233686 0.238090 0.326216 0.306675 0.306610 0.00000 1.96172699e+00 1.48677748e+00 -1.91513186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9862 3.7790 -0.4868 6.2754 -89.0339 -82.8345 -94.4115 -7.9731 0.6023 -0.7417 -0.2739 5.9254 -5.6515 -7.9731 0.6023 -0.7417 64.3016 -24.2245 -2.0093 -5.9218 -0.1364 -4.0585 -15.4808 -1.2541 0.8979 -0.9717 -2789.1535 -1649.7179 -186.2934 1.6897 33.8103 -112.3369 72.6451 41.5413 58.1193 -679.6370 -566.9102 -287.7908 10.8485 24.4885 14.6173 0 -848.6547436 8.489E-9 7.384E-5 -0.2036489,4.4054068,-4.2017578,-5.9278231,0.4477747,-0.5514112 C01 [X(C10H8F3N3)] 1.961727 1.4867775 -0.1915132 @ -0.000078720 0.000027501 0.000051434 -0.000093311 0.000024024 -0.000048668 -0.000089279 -0.000118194 0.000032541 -0.000004749 -0.000024353 -0.000004774 0.000109088 -0.000287014 0.000000722 -0.000008822 0.000140546 -0.000036113 0.000065312 -0.000024715 0.000014619 0.000047839 0.000160232 -0.000012792 0.000012056 -0.000033168 -0.000058187 -0.000103405 0.000032509 0.000090439 -0.000046492 -0.000028111 -0.000018998 -0.000105858 0.000033836 0.000000395 -0.000015465 0.000031923 0.000016568 0.000007741 -0.000106947 0.000005122 0.000344225 0.000098504 -0.000062053 0.000053421 0.000060310 -0.000003779 -0.000005123 -0.000024455 0.000021542 0.000009802 -0.000004413 -0.000002739 0.000004917 -0.000002262 -0.000002168 -0.000007289 0.000016731 -0.000006605 -0.000018002 -0.000010945 0.000000213 -0.000020855 0.000044154 0.000008401 -0.000032065 -0.000001653 0.000028871 -0.000024965 -0.000004039 -0.000013991 219.12230959999988 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278835 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.12230959999988 0 1 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000278835-Freq.chk nprocshared=4 mem=3GB #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 000278835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000332 0.000076 0.009691 0.002885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.704080e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.9687345095 176 416 176 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 0 0 219.12230959999988 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265915 0.000000 2.266672 2.266411 0.000000 3.445743 3.443204 2.711099 0.000000 5.232416 5.241492 6.143587 4.279462 0.000000 5.298750 5.309994 6.583063 5.201344 1.405200 0.000000 4.990305 4.993387 5.054639 2.500855 2.470284 3.790816 0.000000 4.286289 4.292790 4.887800 2.890073 1.389411 2.473200 1.455953 0.000000 4.591815 4.591136 4.101973 1.390935 3.763537 4.955654 1.448269 2.482490 0.000000 2.431536 2.432367 2.452487 1.342418 3.720525 4.337108 2.781773 2.435667 2.320306 0.000000 2.964984 2.971398 3.736224 2.461743 2.438936 2.917324 2.458744 1.408835 2.790915 1.421498 0.000000 6.389025 6.392071 6.424013 3.775320 2.956963 4.360026 1.430131 2.546327 2.476215 4.208526 3.797343 0.000000 5.770795 5.767788 4.915426 2.408446 4.952713 6.240293 2.484610 3.795006 1.430569 3.618003 4.221352 2.835508 0.000000 7.250213 7.250893 6.941418 4.232466 4.355057 5.758869 2.460403 3.815881 2.843169 5.012901 4.916995 1.399255 2.447333 0.000000 1.428099 1.427995 1.392160 2.439696 4.947577 5.252570 4.299342 3.805252 3.708832 1.517677 2.508683 5.726094 4.847585 6.490133 0.000000 6.985726 6.983756 6.291769 3.697548 5.189738 6.574317 2.854161 4.308706 2.457525 4.776897 5.089901 2.453332 1.396787 1.428201 6.120684 0.000000 2.800970 2.809967 4.067521 3.424250 2.707284 2.616361 3.464916 2.183892 3.881164 2.183848 1.091997 4.716913 5.311078 5.919953 2.692289 6.169796 0.000000 6.964363 6.969157 7.250663 4.693352 2.677707 3.991716 2.205205 2.818510 3.481755 4.909388 4.209774 1.096450 3.931393 2.146864 6.409968 3.435046 4.964423 0.000000 5.853453 5.848142 4.637173 2.579232 5.891526 7.115315 3.459038 4.642760 2.161419 3.915247 4.810520 3.928985 1.093969 3.454555 4.882644 2.184657 5.868425 5.025099 0.000000 8.308650 8.309652 8.035558 5.327334 5.019320 6.393597 3.451405 4.706567 3.938338 6.088247 5.902825 2.164349 3.435137 1.095193 7.574889 2.188842 6.863844 2.462719 4.359736 0.000000 7.899661 7.896492 7.030935 4.572928 6.262532 7.654009 3.949159 5.403756 3.451221 5.744432 6.155407 3.439963 2.165528 2.188588 7.012543 1.095063 7.240839 4.327105 2.529564 2.514469 0.000000 6.180731 6.189352 6.983896 4.881192 1.017874 2.052531 2.673773 2.099629 4.104250 4.533436 3.360690 2.624863 5.087912 3.983777 5.854693 5.045125 3.721106 2.001369 6.113186 4.457969 6.061703 0.000000 4.921864 5.315148 6.495969 5.355848 2.049562 1.026158 4.207124 2.856200 5.254549 4.393399 3.020653 4.883464 6.574818 6.260279 5.149657 6.997963 2.541279 4.585937 7.393204 6.932059 8.079138 2.734215 0.000000 5.306371 4.936104 6.500879 5.357417 2.049590 1.026187 4.207300 2.856802 5.255305 4.395227 3.021982 4.882672 6.575123 6.259326 5.152701 6.997517 2.542428 4.584554 7.393827 6.930691 8.078542 2.733504 1.725284 0.000000 C10H8F3N3 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 0 0 0 219.12230959999988 AuxInfo=1/0/N:14,16,12,13,11,7,9,8,10,15,1,2,3,6,4,5/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:24FFFN2NNC3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s5s7;s4s7;s4;s8s10;s7;s9;s12;s1s2s3s10;s13s14;s11;s12;s13;s14;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7389298 0.3824525 0.2653179 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= 6328 NPrTT= 33256 LenC2= 5721 LenP2D= 19465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.415734553777 -848.419541807274 -0.003807253497 -848.617950205582 -0.198408398308 -848.625109366034 -0.007159160452 -848.651203060404 -0.026093694370 -848.654384054096 -0.003180993692 -848.654622955915 -0.000238901819 -848.654655153388 -0.000032197473 -848.654657571916 -0.000002418529 -848.654734630025 -0.000077058109 -848.654734745150 -0.000000115125 -848.654734764394 -0.000000019244 -848.654734844404 -0.000000080011 -848.654734855489 -0.000000011085 -848.654734855805 -0.000000000316 -848.654734855856 -0.000000000050 -848.654734855859 -0.000000000003 -848.654734856 17 8.448038810052e+02 -4.139543515031e+03 1.372116164661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 4.80D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 1.52D+02 2.64D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 7.70D-01 8.87D-02. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 7.59D-04 2.89D-03. 64 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.18D-07 5.09D-05. 14 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.21D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 3.96D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.539 18.817 163.161 0.035 -0.001 62.449 365.506 25.536 360.545 0.105 -0.019 99.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.700S 2018-03-21T15:47:06.000+01:00 -24.29855 -24.29362 -24.29361 -14.07243 -14.04215 -14.00966 -10.14460 -9.98635 -9.97236 -9.95887 -9.94507 -9.93384 -9.92952 -9.92867 -9.92655 -9.92086 -1.18115 -1.10710 -1.09850 -0.93963 -0.88673 -0.79927 -0.77931 -0.72784 -0.70778 -0.69297 -0.65451 -0.59741 -0.58578 -0.56731 -0.53125 -0.52138 -0.50739 -0.50404 -0.49216 -0.48471 -0.47724 -0.43873 -0.42822 -0.42292 -0.40517 -0.39301 -0.38820 -0.37985 -0.37953 -0.35345 -0.35052 -0.34774 -0.33509 -0.33361 -0.32871 -0.32490 -0.31932 -0.25057 -0.24669 -0.23455 -0.22371 -0.20639 -0.09537 -0.07245 -0.03131 0.01239 0.02033 0.03792 0.04689 0.06025 0.08200 0.09185 0.10170 0.12045 0.12298 0.12420 0.12454 0.13453 0.15720 0.17077 0.18440 0.19005 0.20814 0.22094 0.23166 0.24409 0.24583 0.25420 0.26331 0.27401 0.27706 0.29723 0.30342 0.31467 0.31837 0.32009 0.33658 0.34927 0.35048 0.35265 0.35775 0.36503 0.37221 0.38629 0.39313 0.39412 0.41125 0.42605 0.43141 0.43719 0.45401 0.45452 0.46111 0.49465 0.50981 0.53239 0.53434 0.54128 0.57903 0.59188 0.60804 0.61044 0.61840 0.62407 0.65649 0.66693 0.67959 0.73892 0.75409 0.77358 0.78330 0.78613 0.80479 0.84846 0.88360 0.89149 0.91370 0.91551 0.92054 0.93150 0.95397 0.96990 0.98105 0.99490 1.02580 1.03404 1.04444 1.07244 1.09371 1.11807 1.13180 1.14219 1.18896 1.20063 1.22940 1.25729 1.30546 1.36742 1.44304 1.46154 1.47240 1.76316 1.88998 2.19975 22.22417 22.39983 22.47153 22.53521 22.55771 22.59660 22.66287 22.67680 22.72895 22.76023 31.38004 31.47688 31.54959 52.90008 52.95168 53.07006 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 22 23 24 F F F N N N C C C C C C C C C C H H H H H H H H -0.173899 -0.173835 -0.131660 -0.027285 -0.411015 -0.534017 0.287734 0.377581 -0.074873 0.041973 -0.461222 -0.340999 -0.317983 -0.267926 0.282798 -0.222451 0.260809 0.201802 0.273197 0.233691 0.238083 0.326211 0.306672 0.306615 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 16 F F F N N N C C C C C C C C C C -0.173899 -0.173835 -0.131660 -0.027285 -0.084803 0.079270 0.287734 0.377581 -0.074873 0.041973 -0.200413 -0.139197 -0.044787 -0.034235 0.282798 0.015632 0.00000 -1.99085005e+00 1.46016623e+00 1.56867238e-03 1.80539299e+02 1.88170459e+01 1.63161012e+02 3.47669137e-02 -8.39844294e-04 6.24488050e+01 -19.9015 -6.9910 -5.0302 -0.0004 -0.0003 0.0002 3.8695 68.7175 86.7058 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 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|A|A|A|A|A|A|A|A|A -19.7898 68.7167 86.7012 123.4432 140.6291 174.9188 193.3602 242.3447 269.7319 299.4621 300.0913 343.0938 370.9905 425.9229 455.3320 463.3410 493.3638 524.9695 528.6302 549.2215 567.0183 577.4141 630.1788 635.7011 649.7604 694.4696 766.3459 766.6463 785.0538 839.3900 858.0689 870.9113 898.3018 957.6322 973.3002 998.4665 1020.4562 1037.5775 1051.1118 1093.2567 1138.8967 1174.9705 1197.9421 1239.4908 1251.5318 1259.1086 1283.2868 1346.9909 1389.4351 1398.9994 1434.8612 1449.4585 1470.4879 1532.8810 1558.0049 1592.3268 1623.5118 1664.1064 3118.5752 3141.8911 3159.2428 3175.1282 3175.4686 3422.4216 3552.7565 3583.5185 13.9192 5.0532 4.9733 8.1218 3.4126 4.0260 5.1104 3.7946 9.8047 8.7071 1.4208 6.7921 6.3285 2.9620 7.5867 8.1331 5.2734 6.5913 1.2927 2.7593 4.0348 1.9196 6.7456 3.3739 11.7615 5.5317 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