Gaussian 09 GINC-KIMIK2104 CBGUSER 000137134 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.15250959999992 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3608.inp" -scrdir="/scratch/" chk=000137134.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 19 19 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 6 7 7 8 8 10 10 11 11 13 9 9 9 12 13 7 8 9 10 14 11 15 12 16 12 17 1.5941 1.366 1.3659 1.365 1.3985 1.1804 1.3948 1.3949 1.4913 1.3948 1.0865 1.3948 1.0869 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 12 7 7 8 6 6 10 6 6 11 2 2 2 3 3 4 7 7 12 8 8 12 5 5 10 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 8 9 9 10 14 14 11 15 15 3 4 6 4 6 6 12 16 16 12 17 17 10 11 11 113.2812 120.0041 119.9849 120.011 119.9967 121.0843 118.919 120.0034 120.5238 119.4728 105.1025 105.5475 113.636 105.5556 113.596 112.626 120.0076 119.3517 120.6405 119.9919 119.3561 120.6518 120.0036 120.0001 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 1 1 13 13 5 5 4 4 -1 -2 181.0272 estimate D2E/DX2|estimate D2E/DX2 180.0891 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 13 13 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 10 14 10 14 11 15 11 15 2 3 4 2 3 4 12 16 12 16 12 17 12 17 5 11 5 11 5 10 5 10 89.9991 -90.0612 0.0 179.9604 -179.9548 0.0056 0.0055 -179.9582 179.9604 -0.0034 -0.0051 120.0953 -119.9642 -179.96 -59.8595 60.081 -0.0064 179.8468 -179.9677 -0.1145 -0.0047 -179.8523 179.9594 0.1118 179.947 0.0073 0.0957 -179.8441 -179.9415 -0.0017 -0.0958 179.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3642 LenP2D= 12693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.61D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00868 0.01633 0.01707 0.02095 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02713 0.03908 0.04867 0.10444 0.10466 0.12459 0.15051 0.15997 0.16000 0.16005 0.22001 0.23047 0.23378 0.24758 0.24915 0.25002 0.25039 0.25219 0.30650 0.35151 0.35163 0.35201 0.35266 0.39348 0.42282 0.42450 0.45935 0.46474 0.46506 0.46793 0.48813 0.51864 0.52473 0.60350 1.45046 RFO step: Lambda=-1.71235432D-06. 1 2 3 0.00110679 0.00000512 0.00000000 0.00000804 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.07199 2.66517 2.69057 2.69093 2.60026 2.28243 2.67100 2.67828 2.83426 2.65729 2.06628 2.65308 2.06808 2.68855 2.06652 2.69280 2.06647 3.14132 2.09942 2.11014 2.07363 2.09553 2.09359 2.09407 2.09570 2.09656 2.09092 1.85886 1.85827 1.97527 1.83421 1.96352 1.96360 2.09155 2.10682 2.08482 2.09072 2.10773 2.08474 2.09615 2.09358 2.09345 3.14153 3.18999 1.57016 -1.57190 0.00001 3.14138 3.14044 -0.00138 0.00005 -3.14111 -3.14040 0.00163 0.01142 2.11952 -2.09597 -3.13133 -1.02322 1.04447 -0.00012 3.14153 -3.14148 0.00016 -0.00001 3.14157 3.14115 -0.00045 3.14128 0.00016 -0.00037 -3.14148 -3.14122 -0.00010 0.00039 3.14151 0.00015 0.00051 -0.00017 -0.00015 0.00023 0.00095 0.00000 0.00000 0.00019 0.00009 0.00001 0.00011 0.00002 0.00006 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00008 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00003 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 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00038 0.00112 -0.00074 -0.00069 0.00023 0.00080 -0.00004 -0.00009 0.00098 0.00026 0.00003 0.00034 0.00007 0.00012 -0.00003 0.00004 -0.00003 -0.00197 0.00010 -0.00002 -0.00008 -0.00003 0.00017 -0.00013 0.00001 0.00037 -0.00037 0.00006 -0.00004 -0.00059 0.00048 0.00004 0.00011 -0.00004 -0.00019 0.00023 -0.00009 -0.00024 0.00033 -0.00009 0.00003 0.00006 0.00057 -0.00518 -0.00049 0.00030 0.00028 0.00011 -0.00009 -0.00027 -0.00030 -0.00020 0.00007 0.00017 0.00101 0.00069 0.00140 0.00064 0.00032 0.00104 0.00022 0.00005 0.00039 0.00023 -0.00018 0.00001 -0.00028 -0.00009 0.00008 -0.00070 0.00025 -0.00054 -0.00010 0.00068 -0.00029 0.00049 0.00040 0.00114 -0.00076 -0.00070 0.00019 0.00079 -0.00004 -0.00009 0.00101 0.00027 0.00003 0.00035 0.00007 0.00012 -0.00003 0.00004 -0.00003 -0.00180 0.00010 -0.00002 -0.00008 -0.00003 0.00017 -0.00014 0.00001 0.00038 -0.00038 0.00007 -0.00003 -0.00060 0.00049 0.00003 0.00011 -0.00004 -0.00020 0.00024 -0.00009 -0.00025 0.00034 -0.00009 0.00003 0.00006 0.00053 -0.00524 -0.00051 0.00031 0.00029 0.00012 -0.00010 -0.00027 -0.00030 -0.00021 0.00007 0.00017 0.00102 0.00070 0.00143 0.00064 0.00032 0.00105 0.00023 0.00007 0.00040 0.00024 -0.00019 -0.00001 -0.00028 -0.00010 0.00010 -0.00072 0.00026 -0.00056 -0.00012 0.00071 -0.00030 0.00052 3.07238 2.66631 2.68981 2.69023 2.60045 2.28322 2.67097 2.67819 2.83526 2.65756 2.06631 2.65342 2.06816 2.68867 2.06649 2.69284 2.06644 3.13952 2.09952 2.11012 2.07355 2.09549 2.09377 2.09393 2.09571 2.09694 2.09054 1.85893 1.85824 1.97467 1.83470 1.96355 1.96371 2.09151 2.10662 2.08506 2.09063 2.10748 2.08507 2.09606 2.09362 2.09351 3.14206 3.18475 1.56965 -1.57159 0.00030 3.14149 3.14034 -0.00165 -0.00025 -3.14132 -3.14032 0.00180 0.01244 2.12022 -2.09454 -3.13068 -1.02291 1.04552 0.00011 -3.14159 -3.14108 0.00040 -0.00020 3.14157 3.14087 -0.00055 3.14138 -0.00056 -0.00011 3.14114 -3.14133 0.00061 0.00009 -3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000948 0.000136 0.005651 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594026e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 6 7 7 8 8 10 10 11 11 13 9 9 9 12 13 7 8 9 10 14 11 15 12 16 12 17 1.6256 1.4103 1.4238 1.424 1.376 1.2078 1.4134 1.4173 1.4998 1.4062 1.0934 1.4039 1.0944 1.4227 1.0936 1.425 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 12 7 7 8 6 6 10 6 6 11 2 2 2 3 3 4 7 7 12 8 8 12 5 5 10 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 8 9 9 10 14 14 11 15 15 3 4 6 4 6 6 12 16 16 12 17 17 10 11 11 179.9843 120.2877 120.9021 118.8102 120.0648 119.954 119.9812 120.0748 120.1242 119.8011 106.5048 106.4711 113.1748 105.0923 112.5012 112.506 119.8372 120.7116 119.4511 119.7895 120.7639 119.4466 120.1005 119.9536 119.946 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 1 13 5 4 -1 179.9966 -DE/DX|=|0.0001 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 13 13 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 10 14 10 14 11 15 11 15 2 3 4 2 3 4 12 16 12 16 12 17 12 17 5 11 5 11 5 10 5 89.9637 -90.0635 0.0008 179.9877 179.9338 -0.0793 0.0029 -179.9723 -179.9314 0.0934 0.6543 121.4396 -120.0905 -179.4118 -58.6264 59.8435 -0.0069 -180.0038 -179.9938 0.0093 -0.0005 179.9989 179.9747 -0.0259 179.9821 0.0093 -0.021 180.0062 -179.9784 -0.0056 0.0222 -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 0 199.15250959999992 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.876990 0.000000 8.217475 2.168869 0.000000 7.498044 2.174575 2.174600 0.000000 2.774378 6.351572 6.350353 6.332111 0.000000 5.886925 2.392420 2.391780 2.377736 4.188243 0.000000 5.402388 2.736432 3.467554 3.454092 3.693978 1.394774 0.000000 5.403346 3.679393 2.998670 2.982460 3.693952 1.394926 2.416002 0.000000 7.261717 1.366021 1.365904 1.364990 5.679592 1.491349 2.499733 2.500191 0.000000 4.272624 4.131077 4.647377 4.631282 2.419257 2.415770 1.394764 2.789635 3.781451 0.000000 4.273777 4.808034 4.309014 4.291150 2.419273 2.416053 2.789892 1.394844 3.781910 2.416101 0.000000 3.576828 4.988109 4.987119 4.969049 1.398537 2.789706 2.416038 2.415975 4.281055 1.394929 1.394997 0.000000 1.594095 6.896155 7.063223 6.702612 1.180393 4.779941 4.277667 4.278010 6.241840 3.033464 3.033939 2.157357 0.000000 6.124796 2.389551 3.717625 3.708502 4.559801 2.165821 1.086523 3.407807 2.725127 2.142791 3.876276 3.393246 5.092742 0.000000 6.132562 4.055539 2.888724 2.875901 4.565804 2.160344 3.404414 1.086852 2.716178 3.876455 2.149093 3.397371 5.099545 4.313212 0.000000 4.278081 4.750459 5.536626 5.522311 2.662645 3.396559 2.147943 3.876703 4.646380 1.087119 3.405576 2.161799 3.153546 2.453053 4.963540 0.000000 4.280265 5.776009 5.024400 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22730 0.97823 1.00759 1.10232 0.81472 1.79676 1.80578 1.79302 0.21168 0.20967 0.21259 0.67034 0.79346 0.62050 0.56710 0.83057 0.40683 1.13097 0.86127 1.02855 0.89994 1.36331 1.16471 1.40915 0.46000 0.33596 0.49778 1.13098 0.86127 1.02872 0.90361 1.32074 1.34617 1.26738 0.43017 0.45613 0.40133 1.13098 0.86127 1.02871 0.90350 1.40221 1.34415 1.18834 0.48017 0.45529 0.35172 1.15944 0.83060 0.87082 0.67279 0.95638 1.02928 1.05961 -0.10430 0.26757 0.15075 1.17423 0.81405 0.75573 0.38138 0.87322 0.94595 0.84044 -0.08156 -0.20337 0.21753 1.17436 0.81401 0.75401 0.55610 0.92736 0.95048 0.75234 0.07206 0.14765 0.21827 1.17435 0.81401 0.75577 0.52947 0.92661 0.94703 0.75678 0.07690 0.11195 0.21351 1.17470 0.81376 0.82287 0.26109 0.92930 0.70649 0.72178 0.11280 0.11179 0.08387 1.17432 0.81403 0.75159 0.53473 0.92440 0.93368 0.78495 0.08050 0.13564 0.22870 1.17432 0.81404 0.75195 0.53386 0.92304 0.93443 0.78527 0.07129 0.14986 0.22750 1.17435 0.81397 0.76660 0.36332 0.81670 0.97249 0.81056 -0.19107 -0.13188 0.19976 1.17458 0.81381 0.80829 0.59259 0.83775 0.81940 0.90524 0.13183 0.21031 0.19568 0.51428 0.21155 0.51546 0.21730 0.51474 0.22180 0.51464 0.22185 1.8458 0.0139 -0.4812 1.9076 -94.1418 -72.3053 -84.2267 -0.0557 0.3819 0.0270 -10.5839 11.2526 -0.6687 -0.0557 0.3819 0.0270 -93.7548 -1.4388 -26.2826 -32.4954 0.1080 -13.5476 -35.6249 1.5469 -14.0329 0.2952 -3947.8070 -349.8476 -369.7636 -0.7210 -144.6289 4.1887 -0.3656 -124.9393 1.1566 -697.1606 -705.6895 -134.4214 -1.6260 -55.3103 -4.3676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.15250959999992 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.198508 0.000000 9.159831 2.270947 0.000000 9.160615 2.270604 2.260679 0.000000 2.833409 6.401703 6.371957 6.371079 0.000000 7.031542 2.429699 2.431276 2.431504 4.198157 0.000000 6.448651 2.782047 3.541416 3.532508 3.703912 1.413434 0.000000 6.441182 3.733515 3.001999 3.012113 3.701956 1.417284 2.455021 0.000000 8.531103 1.410350 1.423786 1.423979 5.697786 1.499823 2.534701 2.511360 0.000000 5.077304 4.188106 4.715422 4.708231 2.425100 2.442656 1.406180 2.832705 3.822443 0.000000 5.070540 4.873733 4.321819 4.328323 2.425266 2.444188 2.833705 1.403949 3.805603 2.465498 0.000000 4.209399 5.059585 5.034866 5.034018 1.376000 2.822157 2.447900 2.447335 4.321813 1.422718 1.424968 0.000000 1.625626 7.589779 7.557182 7.556189 1.207809 5.405965 4.860247 4.857699 6.905580 3.519572 3.518989 2.583809 0.000000 7.217162 2.411224 3.796109 3.781858 4.591095 2.176400 1.093427 3.444617 2.750693 2.170162 3.927108 3.440312 5.684328 0.000000 7.205008 4.099206 2.858280 2.877889 4.588306 2.182483 3.446059 1.094382 2.714314 3.927076 2.167014 3.439948 5.680292 4.347715 0.000000 4.884825 4.830426 5.631294 5.620913 2.661170 3.438644 2.178050 3.926187 4.710107 1.093556 3.452670 2.179433 3.499919 2.511090 5.020568 0.000000 4.871332 5.856615 5.044055 5.054144 2.660437 3.440915 3.927157 2.176569 4.686541 3.452251 1.093529 2.181385 3.497805 5.020578 2.507207 4.349486 0.000000 2.6681631 0.2282359 0.2191014 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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3563 LenP2D= 12421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.11D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 137 137 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1058.54870642510 -1058.50348826652 0.045218158582 -1058.64015500635 -0.136666739827 -1058.66710549429 -0.026950487945 -1058.73392302472 -0.066817530429 -1058.73940879831 -0.005485773593 -1058.74017974385 -0.000770945537 -1058.74025116146 -0.000071417615 -1058.74025347795 -0.000002316488 -1058.74017148466 0.000081993292 -1058.74017141722 0.000000067436 -1058.74017169913 -0.000000281902 -1058.74017179447 -0.000000095343 -1058.74017183482 -0.000000040348 -1058.74017183796 -0.000000003138 -1058.74017183808 -0.000000000123 -1058.74017183811 -0.000000000030 -1058.74017183810 0.000000000008 -1058.74017184 18 1.055853705623e+03 -4.143525860672e+03 1.206940786740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.26203518e-01 5.45087634e-03 -1.89315019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 9 9 9 7 6 6 6 6 6 6 6 6 1 1 1 1 0.010468865 -0.000007021 0.012192560 -0.010066250 0.041580971 0.002455561 -0.018889184 -0.024275743 -0.034828761 -0.006145636 -0.024100779 0.040373459 -0.045189119 -0.000096970 -0.077842623 -0.007365045 0.005241713 0.000274663 -0.000206704 0.009934650 0.000398617 -0.001912981 -0.010570890 0.000745967 0.023559262 0.004388946 -0.004783685 -0.000186096 0.012638272 -0.000800908 -0.001998839 -0.014135686 -0.000560217 -0.037278466 0.001023517 -0.020935937 0.094155883 -0.000021054 0.084544090 -0.003966787 0.003125379 0.000873651 -0.002792428 -0.004610202 0.000626786 0.003949966 0.003201501 -0.001372648 0.003863559 -0.003316603 -0.001360574 0.094155883 0.025749773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.78603072777 -1058.78610806831 -0.000077340534 -1058.78610033811 0.000007730194 -1058.78610936573 -0.000009027611 -1058.78604114562 0.000068220106 -1058.78604051746 0.000000628156 -1058.78604137780 -0.000000860336 -1058.78604140418 -0.000000026381 -1058.78604147799 -0.000000073813 -1058.78604147866 -0.000000000663 -1058.78604147877 -0.000000000116 -1058.78604147879 -0.000000000018 -1058.78604148 12 1.054789487741e+03 -4.074598597442e+03 1.173210101328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -88.101615 -24.317174 -24.308500 -24.308327 -14.071327 -10.162420 -10.023316 -10.009710 -9.965521 -9.954997 -9.954335 -9.951845 -9.951429 -7.703144 -5.726937 -5.716894 -5.716109 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0.74796 0.25334 0.81518 0.79097 1.13102 0.86124 1.03088 0.90969 1.36151 1.14391 1.40657 0.46435 0.35168 0.50165 1.13104 0.86124 1.03094 0.91451 1.37135 1.32688 1.20728 0.47090 0.46004 0.39108 1.13104 0.86124 1.03098 0.91447 1.36890 1.33269 1.20379 0.46962 0.46332 0.38913 1.15902 0.83123 0.83652 0.50915 1.01232 1.07817 1.04707 -0.45686 0.33866 0.33231 1.17428 0.81409 0.75561 0.39979 0.86278 0.93660 0.83387 -0.12406 -0.19604 0.23489 1.17439 0.81404 0.75432 0.56703 0.92696 0.94269 0.74180 0.06417 0.13221 0.22472 1.17439 0.81403 0.75622 0.54469 0.92719 0.93900 0.74438 0.06575 0.09809 0.21924 1.17489 0.81370 0.81569 0.35357 0.91018 0.68147 0.69111 0.10950 0.10695 0.08147 1.17437 0.81406 0.75467 0.54927 0.92387 0.92478 0.76841 0.09146 0.12809 0.23490 1.17437 0.81406 0.75515 0.54851 0.92359 0.92507 0.76783 0.08217 0.14173 0.23422 1.17435 0.81423 0.76641 0.27734 0.80558 0.96041 0.82476 -0.11883 -0.20999 0.20034 1.17452 0.81433 0.79796 0.77777 0.99685 0.76941 0.78644 0.23074 0.21693 0.21230 0.51041 0.21629 0.51118 0.22091 0.51123 0.22354 0.51121 0.22339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F F F N C C C C C C C C H H H H 0.166764 -0.162503 -0.165259 -0.165178 0.312428 0.308183 -0.342339 -0.282980 0.261481 -0.363883 -0.366704 0.505396 -0.777251 0.273302 0.267911 0.265228 0.265402 0.00000 3.94274394e-01 5.50454402e-02 1.36469104e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0021 0.1399 0.0035 1.0119 -104.7203 -72.1601 -83.5952 -0.3575 -0.1961 -0.0226 -17.8951 14.6651 3.2300 -0.3575 -0.1961 -0.0226 -178.0482 0.0651 18.2296 -44.3112 1.7975 7.3264 -44.2319 2.0948 5.2850 0.0257 -5540.3256 -362.4499 -163.0043 -0.5189 -3.8929 7.3824 0.0828 -4.1988 -0.4295 -912.5126 -886.3372 -102.3292 -0.0597 -1.4768 -4.2053 0 -1058.7860415 7.514E-9 2.381E-4 -13.3045732,10.9031544,2.4014188,-0.2657833,-0.1457906,-0.0167827 C01 [X(C8H4F3N1S1)] 0.3942744 0.0550454 0.0013647 @ 0.000153319 0.000288928 0.000170804 -0.000184914 0.000482343 -0.000005028 0.000064462 0.000095058 0.000130228 0.000045829 0.000094324 -0.000107504 -0.000721753 0.000241121 0.000158674 0.000236466 0.000067978 -0.000019036 -0.000092785 0.000007031 0.000012649 -0.000161696 0.000033968 0.000000360 -0.000111877 -0.000720224 -0.000006223 0.000073246 0.000049578 0.000009174 0.000112657 -0.000047984 0.000009776 -0.000205834 0.000052266 0.000017793 0.000793116 -0.000614416 -0.000354161 -0.000003766 0.000007700 -0.000005633 0.000015337 -0.000032006 -0.000004684 -0.000001689 0.000002682 -0.000002794 -0.000010120 -0.000008349 -0.000004393 199.15250959999992 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000137134 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4F3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.15250959999992 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000137134-Freq.chk nprocshared=8 mem=21GB #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 000137134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 19 19 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 0 0 0 0 0 0 0 0 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 (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| 0.000793 0.000238 0.054255 0.011659 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.771317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.8129909887 146 340 146 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.15250959999992 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.198508 0.000000 9.159830 2.270948 0.000000 9.160616 2.270604 2.260679 0.000000 2.833409 6.401702 6.371956 6.371079 0.000000 7.031541 2.429698 2.431276 2.431505 4.198156 0.000000 6.448651 2.782046 3.541416 3.532508 3.703911 1.413433 0.000000 6.441182 3.733515 3.001998 3.012113 3.701956 1.417284 2.455021 0.000000 8.531104 1.410349 1.423786 1.423979 5.697786 1.499824 2.534701 2.511360 0.000000 5.077304 4.188106 4.715421 4.708231 2.425099 2.442655 1.406180 2.832705 3.822443 0.000000 5.070540 4.873732 4.321818 4.328323 2.425266 2.444188 2.833705 1.403949 3.805603 2.465497 0.000000 4.209399 5.059584 5.034866 5.034019 1.376000 2.822156 2.447900 2.447335 4.321813 1.422718 1.424968 0.000000 1.625626 7.589778 7.557181 7.556189 1.207809 5.405965 4.860247 4.857699 6.905581 3.519572 3.518989 2.583809 0.000000 7.217162 2.411225 3.796110 3.781859 4.591094 2.176400 1.093427 3.444618 2.750693 2.170162 3.927108 3.440312 5.684328 0.000000 7.205008 4.099206 2.858280 2.877889 4.588306 2.182484 3.446060 1.094381 2.714315 3.927076 2.167014 3.439948 5.680292 4.347716 0.000000 4.884825 4.830425 5.631294 5.620913 2.661169 3.438643 2.178051 3.926187 4.710107 1.093556 3.452669 2.179433 3.499919 2.511090 5.020568 0.000000 4.871332 5.856615 5.044055 5.054144 2.660437 3.440915 3.927158 2.176570 4.686542 3.452251 1.093530 2.181386 3.497804 5.020578 2.507208 4.349486 0.000000 C8H4F3NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.15250959999992 AuxInfo=1/0/N:7,8,10,11,13,6,12,9,2,3,4,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:17S1FFFN2C3C3C3CC3C3C3C2HHHH/rB:;;;;;s6;s6;s2s3s4s6;s7;s8;s5s10s11;s1s5;s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 2.6681633 0.2282360 0.2191014 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= 4095 NPrTT= 21194 LenC2= 3563 LenP2D= 12421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.11D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 137 137 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1058.60855380130 -1058.59199900910 0.016554792197 -1058.73479967316 -0.142800664056 -1058.67922531003 0.055574363126 -1058.78192227397 -0.102696963938 -1058.78573049034 -0.003808216374 -1058.78599988150 -0.000269391155 -1058.78610538453 -0.000105503029 -1058.78610897137 -0.000003586844 -1058.78604102430 0.000067947075 -1058.78604102222 0.000000002079 -1058.78604121268 -0.000000190466 -1058.78604125424 -0.000000041554 -1058.78604132669 -0.000000072452 -1058.78604132882 -0.000000002131 -1058.78604132901 -0.000000000191 -1058.78604132902 -0.000000000009 -1058.78604132903 -0.000000000015 -1058.78604133 18 1.054789488937e+03 -4.074598651586e+03 1.173210130331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255546. IVT= 84812 IEndB= 84812 NGot= 2818572288 MDV= 2760904931 LenX= 2760904931 LenY= 2760883174 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176115. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.97D-15 1.85D-09 XBig12= 8.42D+02 2.46D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.97D-15 1.85D-09 XBig12= 3.80D+02 6.52D+00. 51 vectors produced by pass 2 Test12= 8.97D-15 1.85D-09 XBig12= 2.70D+00 2.88D-01. 51 vectors produced by pass 3 Test12= 8.97D-15 1.85D-09 XBig12= 6.33D-03 1.52D-02. 49 vectors produced by pass 4 Test12= 8.97D-15 1.85D-09 XBig12= 4.76D-06 6.20D-04. 13 vectors produced by pass 5 Test12= 8.97D-15 1.85D-09 XBig12= 2.90D-09 1.03D-05. 4 vectors produced by pass 6 Test12= 8.97D-15 1.85D-09 XBig12= 3.44D-13 8.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 270 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.148 -0.160 89.041 -0.082 -0.001 47.339 531.231 -1.225 179.048 -0.315 0.000 72.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.900S 2017-07-12T04:28:10.000+02:00 -88.10161 -24.31717 -24.30850 -24.30833 -14.07133 -10.16242 -10.02332 -10.00971 -9.96552 -9.95500 -9.95434 -9.95184 -9.95143 -7.70314 -5.72694 -5.71689 -5.71611 -1.19611 -1.12303 -1.11401 -0.92321 -0.83056 -0.77141 -0.72845 -0.72492 -0.68041 -0.61325 -0.60237 -0.54875 -0.53126 -0.52493 -0.52219 -0.46317 -0.43905 -0.42113 -0.42028 -0.41418 -0.40304 -0.39815 -0.39506 -0.38222 -0.37457 -0.36670 -0.35359 -0.35077 -0.35026 -0.34615 -0.28925 -0.27234 -0.24002 -0.22974 -0.11031 -0.08035 -0.04767 -0.02880 0.01972 0.02243 0.03448 0.04411 0.06739 0.09805 0.10586 0.11465 0.13056 0.14292 0.14420 0.17788 0.19974 0.21326 0.22281 0.23759 0.24649 0.25888 0.26487 0.28340 0.29618 0.29994 0.30888 0.32301 0.33893 0.34769 0.35841 0.36199 0.37353 0.38272 0.38656 0.39248 0.40427 0.40697 0.43595 0.46657 0.47069 0.54143 0.55597 0.55945 0.57733 0.60932 0.61993 0.62360 0.64859 0.67983 0.70950 0.75111 0.75805 0.76516 0.78327 0.82778 0.86336 0.87200 0.88694 0.92372 0.92612 0.94522 0.95905 1.00183 1.02275 1.02730 1.07532 1.10928 1.13573 1.15085 1.21305 1.21979 1.31272 1.33329 1.42168 1.75283 1.85100 2.18573 5.08561 5.08741 5.16462 7.39755 22.20590 22.36958 22.38199 22.49299 22.53089 22.58820 22.66546 22.72876 31.45742 52.88763 52.92661 53.05557 191.63485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F F F N C C C C C C C C H H H H 0.166764 -0.162502 -0.165258 -0.165179 0.312428 0.308184 -0.342340 -0.282979 0.261481 -0.363882 -0.366705 0.505396 -0.777250 0.273301 0.267911 0.265228 0.265402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F N C C C C C C C C 0.166764 -0.162502 -0.165258 -0.165179 0.312428 0.308184 -0.069038 -0.015069 0.261481 -0.098654 -0.101303 0.505396 -0.777250 0.00000 3.94244758e-01 5.52651736e-02 -8.66656617e-04 2.42148072e+02 -1.59982635e-01 8.90413652e+01 -8.22315177e-02 -5.56106200e-04 4.73393372e+01 -22.2777 -7.6872 -5.3782 0.0012 0.0014 0.0015 6.5138 16.6106 40.3223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0029 16.6103 40.3163 116.8374 166.0019 237.0633 239.9256 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