Gaussian 09 GINC-KIMIK2035 CBGUSER 000068024 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 117.0800032 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000068024.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1 2 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 (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 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 8 3 9 12 4 5 6 10 7 11 8 13 8 14 15 16 17 1.3394 1.4105 1.4301 1.015 1.3947 1.395 1.3949 1.0871 1.3949 1.0862 1.3948 1.086 1.3948 1.0859 1.095 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 4 5 5 6 10 10 7 11 11 8 13 13 8 14 14 6 7 7 15 16 17 16 17 17 122.8943 116.1065 117.4193 120.0076 119.9914 120.001 119.9966 120.7443 119.2592 119.9989 121.7714 118.2278 120.0053 120.0209 119.9738 119.9977 120.0424 119.9598 120.0082 119.9912 120.0006 111.5156 109.6521 111.5319 107.5636 109.2522 107.1514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 3 3 3 12 12 12 2 2 5 5 2 2 4 4 3 3 10 10 3 3 11 11 4 4 13 13 5 5 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 10 6 10 7 11 7 11 8 13 8 13 8 14 8 14 1 7 1 7 1 6 1 6 149.9183 -30.0508 -8.158 171.8729 -51.55 -170.5763 70.8995 106.258 -12.7683 -131.2924 -179.9649 -0.0033 0.0042 179.9659 179.9746 -0.5516 0.0055 179.4792 -0.0094 179.9852 -179.9717 0.023 -0.01 179.8841 -179.5022 0.3919 -179.9882 0.0049 0.0171 -179.9897 179.9979 0.0048 0.1038 -179.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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= 2485 NPrTT= 12774 LenC2= 2394 LenP2D= 8884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.48D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00368 0.01161 0.01973 0.02075 0.02152 0.02156 0.02157 0.02157 0.02165 0.02170 0.02414 0.07366 0.07649 0.15567 0.15829 0.15930 0.16000 0.16004 0.16057 0.16082 0.16278 0.21965 0.22051 0.22433 0.23868 0.24947 0.25030 0.34176 0.34270 0.34538 0.35185 0.35271 0.35284 0.35598 0.40560 0.41479 0.42267 0.43893 0.45218 0.45339 0.46505 0.46738 0.49062 0.54976 RFO step: Lambda=-6.69060889D-09. 1 2 0.00018550 0.00000003 0.00000051 0.00000051 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 D33 D34 2.67674 2.64007 2.75711 1.92274 2.70134 2.69773 2.65991 2.07296 2.66849 2.06683 2.65842 2.06766 2.65108 2.06791 2.09710 2.08346 2.09712 2.15872 2.05616 2.06830 2.09231 2.12291 2.06796 2.11196 2.08755 2.08367 2.10519 2.10024 2.07775 2.07289 2.11521 2.09508 2.07829 2.11161 2.09329 2.07433 2.07879 2.13007 1.95460 1.90701 1.95501 1.88133 1.88194 1.88110 3.13746 -0.00407 -0.00093 3.14073 -1.05621 -3.13934 1.06074 2.08216 -0.00097 -2.08407 3.14158 0.00001 -0.00008 3.14153 3.14156 -0.00048 0.00003 3.14118 0.00010 3.14153 -3.14151 -0.00008 0.00000 -3.14152 -3.14116 0.00051 -3.14143 -0.00007 0.00032 -3.14151 3.14138 0.00002 -0.00029 3.14154 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00003 0.00003 -0.00007 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00004 0.00004 -0.00007 -0.00003 -0.00001 0.00023 0.00021 0.00009 0.00007 -0.00001 0.00004 0.00000 0.00013 0.00018 0.00014 0.00012 0.00018 0.00014 0.00019 -0.00009 -0.00013 -0.00010 -0.00015 -0.00007 0.00000 -0.00013 -0.00006 0.00000 -0.00002 0.00005 0.00002 0.00001 -0.00004 -0.00006 -0.00010 0.00003 0.00007 0.00005 0.00010 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00018 -0.00007 0.00014 0.00024 0.00029 0.00025 0.00027 -0.00002 -0.00007 -0.00005 0.00003 -0.00001 -0.00007 -0.00011 -0.00005 -0.00002 0.00005 0.00008 0.00005 -0.00003 0.00010 0.00002 -0.00002 0.00006 -0.00005 0.00003 -0.00012 -0.00002 -0.00003 0.00006 0.00010 0.00001 0.00003 -0.00007 -0.00007 0.00003 -0.00008 0.00001 0.00004 -0.00006 -0.00004 0.00000 0.00005 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00004 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00005 0.00005 -0.00003 0.00006 -0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00014 0.00023 0.00031 0.00028 0.00029 0.00027 0.00010 0.00011 0.00009 0.00015 0.00016 0.00007 0.00008 -0.00014 -0.00016 -0.00005 -0.00007 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00003 0.00000 0.00005 -0.00011 -0.00006 -0.00009 -0.00004 0.00013 0.00008 0.00008 0.00003 2.67667 2.64010 2.75702 1.92275 2.70138 2.69767 2.65987 2.07296 2.66853 2.06683 2.65849 2.06766 2.65105 2.06792 2.09711 2.08347 2.09715 2.15874 2.05610 2.06834 2.09226 2.12296 2.06796 2.11196 2.08753 2.08370 2.10520 2.10029 2.07770 2.07291 2.11524 2.09503 2.07830 2.11155 2.09333 2.07430 2.07885 2.13004 1.95462 1.90704 1.95505 1.88129 1.88190 1.88107 3.13751 -0.00393 -0.00070 3.14104 -1.05593 -3.13905 1.06101 2.08226 -0.00086 -2.08398 -3.14145 0.00017 -0.00001 -3.14157 3.14142 -0.00063 -0.00002 3.14111 0.00009 3.14150 -3.14154 -0.00013 -0.00002 -3.14149 -3.14116 0.00056 -3.14154 -0.00014 0.00023 -3.14155 3.14151 0.00010 -0.00021 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.000710 0.000185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.620076e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 8 3 9 12 4 5 6 10 7 11 8 13 8 14 15 16 17 1.4165 1.3971 1.459 1.0175 1.4295 1.4276 1.4076 1.097 1.4121 1.0937 1.4068 1.0942 1.4029 1.0943 1.1097 1.1025 1.1098 -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 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 3 3 9 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 4 5 5 6 10 10 7 11 11 8 13 13 8 14 14 6 7 7 15 16 17 16 17 17 123.6858 117.8093 118.5047 119.8804 121.6339 118.4856 121.0066 119.6077 119.3857 120.6186 120.335 119.0464 118.768 121.1927 120.0394 119.0774 120.9861 119.9365 118.8502 119.106 122.0438 111.9904 109.2635 112.0139 107.792 107.8273 107.7788 -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 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 9 9 12 12 3 3 3 12 12 12 2 2 5 5 2 2 4 4 3 3 10 10 3 3 11 11 4 4 13 13 5 5 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 10 6 10 7 11 7 11 8 13 8 13 8 14 8 14 1 7 1 7 1 6 1 179.7629 -0.233 -0.0535 179.9506 -60.5164 -179.871 60.7761 119.2988 -0.0558 -119.4087 -180.0008 0.0005 -0.0047 -180.0034 179.9978 -0.0274 0.0018 179.9766 0.0059 179.9966 -179.9955 -0.0048 -0.0002 -179.9958 -179.9753 0.0291 -179.9907 -0.0042 0.0185 -179.995 179.9879 0.0013 -0.0165 -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 0 117.0800032 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.539583 0.000000 4.129090 1.410493 0.000000 3.638167 2.429509 1.394740 0.000000 3.637990 2.429500 1.394959 2.415962 0.000000 2.368102 3.705228 2.415875 1.394920 2.789628 0.000000 2.367944 3.705260 2.416072 2.789774 1.394897 2.415875 0.000000 1.339372 4.200211 2.789718 2.416013 2.415944 1.394777 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-0.37160 0.07161 0.22900 0.02284 -0.01136 0.02014 -0.17708 -0.04724 0.00899 -0.02541 0.01428 0.03812 0.00304 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13091 0.86138 1.02264 0.90572 1.12583 1.42473 1.39853 0.32307 0.48796 0.49860 1.15903 0.83132 0.80938 0.72280 0.93805 0.97944 1.22018 0.11415 0.16362 0.48200 1.17438 0.81409 0.76883 0.28499 0.83779 0.95247 0.80097 -0.08670 -0.22227 0.18224 1.17429 0.81414 0.74720 0.51313 0.91838 0.92738 0.80810 0.10107 0.12232 0.26101 1.17428 0.81414 0.74836 0.50482 0.92459 0.92701 0.80521 0.07565 0.09278 0.26273 1.17433 0.81415 0.75133 0.51916 0.93335 0.92532 0.78629 0.07993 0.12169 0.25563 1.17432 0.81413 0.74995 0.53304 0.92589 0.93529 0.78355 0.06855 0.14873 0.25712 1.17436 0.81408 0.77724 0.25347 0.70439 0.97118 0.87170 0.02471 -0.08089 0.19167 1.17420 0.81444 0.73468 0.68302 0.88413 0.89274 0.93774 0.16306 0.15934 0.20559 0.51892 0.25377 0.51886 0.24279 0.50265 0.21060 0.51552 0.23571 0.51576 0.23608 0.51664 0.25511 0.51587 0.26255 0.51848 0.25539 -3.5792 0.7193 -0.3393 3.6665 -50.5207 -44.9122 -56.4493 -0.5450 1.1674 -0.1883 0.1067 5.7152 -5.8219 -0.5450 1.1674 -0.1883 -28.5770 5.1330 -0.1092 5.6816 9.8193 -1.8624 9.7631 -0.4957 2.1350 -1.2243 -1259.1076 -298.6017 -73.8726 -19.0927 4.6467 -21.8577 -3.3448 -3.4556 1.1018 -240.2663 -235.0639 -75.7434 0.3150 -7.3483 -3.2078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.634364 0.000000 4.237457 1.397065 0.000000 3.712562 2.446444 1.429487 0.000000 3.718553 2.466144 1.427576 2.455196 0.000000 2.430721 3.737847 2.469349 1.407566 2.835854 0.000000 2.430574 3.751578 2.466874 2.828867 1.412102 2.457911 0.000000 1.416469 4.217921 2.820989 2.422022 2.426448 1.406777 1.402889 0.000000 6.570453 1.458998 2.518237 3.812720 2.955035 4.986785 4.366977 5.182751 0.000000 4.595288 2.679868 2.190027 1.096962 3.451400 2.167914 3.925819 3.416283 4.138439 0.000000 4.593255 2.723798 2.193478 3.453497 1.093718 3.929480 2.165631 3.413547 2.625554 4.366124 0.000000 6.164245 1.017471 2.076862 2.606112 3.367788 4.008051 4.542005 4.769135 2.140283 2.399720 3.732146 0.000000 2.654257 4.628585 3.466743 2.184882 3.929849 1.094157 3.442043 2.171928 5.958749 2.512592 5.023380 4.725758 0.000000 2.653811 4.648391 3.463861 3.922985 2.186913 3.442062 1.094292 2.167440 5.028821 5.019897 2.506560 5.512158 4.333109 0.000000 6.599629 2.138397 2.872645 4.209478 2.973613 5.248618 4.321177 5.268152 1.109736 4.658294 2.449045 2.885986 6.257556 4.849045 0.000000 7.578849 2.098954 3.406164 4.542839 4.032271 5.827412 5.440483 6.174038 1.102521 4.638836 3.721972 2.312957 6.726662 6.129071 1.787396 0.000000 6.602896 2.138695 2.874658 4.213087 2.974298 5.252523 4.322902 5.271302 1.109751 4.662222 2.446662 2.886787 6.261999 4.850024 1.793635 1.787258 0.000000 4.6913906 0.9175674 0.7712608 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= 104 104 104 104 104 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 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= 2485 NPrTT= 12774 LenC2= 2390 LenP2D= 8836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.75D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -425.448549905914 -425.494829100797 -0.046279194883 -425.576135696979 -0.081306596182 -425.581723799289 -0.005588102310 -425.593552361885 -0.011828562596 -425.593909157203 -0.000356795318 -425.593918040791 -0.000008883589 -425.593922158660 -0.000004117869 -425.593973874091 -0.000051715431 -425.593973909760 -0.000000035669 -425.593974031119 -0.000000121359 -425.593974090755 -0.000000059636 -425.593974094562 -0.000000003807 -425.593974094672 -0.000000000110 -425.593974094684 -0.000000000012 -425.593974094676 0.000000000008 -425.593974095 16 4.240539684580e+02 -1.836202326604e+03 5.661565120582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082272. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40817734e+00 2.82989666e-01 -1.33502206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.054845887 -0.006887358 -0.003176628 0.015572763 0.017969165 0.006643323 -0.037383148 0.001970758 0.002392476 0.009223738 0.012448026 0.000677152 0.005620463 -0.016439003 -0.001626885 0.006830718 0.010687878 0.000821937 0.005687191 -0.009612649 -0.000426905 -0.044763830 0.004572543 0.002526579 -0.009493840 -0.006251385 -0.000006411 -0.003139562 0.005217227 -0.000705184 -0.004832377 -0.002607077 0.000377984 -0.000401638 0.003599780 -0.000913360 0.004860436 0.004263596 -0.000637199 0.003682431 -0.005424401 0.000153832 0.000907532 -0.006299254 -0.009320797 -0.005388360 0.001746098 0.000707443 -0.001828402 -0.008953946 0.002512645 0.054845887 0.012902984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.604392624853 -425.604403473404 -0.000010848551 -425.604403477311 -0.000000003906 -425.604403496368 -0.000000019057 -425.604403502820 -0.000000006452 -425.604403503184 -0.000000000364 -425.604403503181 0.000000000003 -425.604403503190 -0.000000000009 -425.604403503 8 4.234742748277e+02 -1.822795371075e+03 5.598538657083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081677. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -24.254578 -14.015959 -9.968555 -9.949986 -9.934654 -9.909544 -9.908464 -9.907130 -9.904327 -1.080452 -0.857309 -0.769936 -0.683533 -0.675754 -0.621550 -0.563132 -0.537313 -0.488371 -0.463335 -0.442379 -0.402249 -0.399247 -0.397355 -0.380604 -0.371465 -0.359913 -0.347259 -0.325769 -0.319307 -0.291137 -0.251324 -0.228447 -0.165420 -0.039756 -0.012512 0.047935 0.063308 0.088421 0.108027 0.110168 0.125694 0.144940 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -24.25458 -14.01596 -9.96856 -9.94999 -9.93465 -9.90954 -9.90846 -9.90713 -9.90433 -1.08045 -0.85731 -0.76994 -0.68353 -0.67575 -0.62155 -0.56313 -0.53731 -0.48837 -0.46333 -0.44238 -0.40225 -0.39925 -0.39736 -0.38060 -0.37147 -0.35991 -0.34726 -0.32577 -0.31931 -0.29114 -0.25132 -0.22845 -0.16542 -0.03976 -0.01251 0.04793 0.06331 0.08842 0.10803 0.11017 0.12569 0.14494 0.15321 0.16008 0.17193 0.17243 0.19735 0.21867 0.23265 0.24571 0.27947 0.28152 0.30355 0.31148 0.31439 0.33276 0.35253 0.35484 0.37554 0.37862 0.39432 0.39816 0.41446 0.41489 0.43242 0.43720 0.46830 0.47872 0.48516 0.53935 0.57289 0.59024 0.62427 0.63616 0.65511 0.70573 0.73291 0.83322 0.87030 0.90366 0.90613 0.91463 0.94691 0.96733 0.99204 1.00174 1.04420 1.05608 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13098 0.86135 1.02422 0.91760 1.09875 1.41750 1.40103 0.35623 0.49920 0.51271 1.15902 0.83134 0.80743 0.72426 0.93806 0.95864 1.23650 0.11559 0.14530 0.50368 1.17442 0.81415 0.76794 0.30635 0.83406 0.94004 0.79120 -0.07409 -0.20528 0.18924 1.17432 0.81419 0.74564 0.52920 0.90572 0.91320 0.80994 0.10050 0.11201 0.27126 1.17431 0.81419 0.74601 0.52294 0.91434 0.90921 0.80957 0.06039 0.09468 0.28344 1.17436 0.81417 0.75154 0.53271 0.92696 0.91976 0.78004 0.07720 0.11209 0.25409 1.17436 0.81414 0.74981 0.54717 0.91579 0.93247 0.77864 0.06851 0.13266 0.25418 1.17448 0.81407 0.77493 0.31875 0.67114 0.95693 0.86990 0.01822 -0.10441 0.20364 1.17425 0.81446 0.73205 0.69488 0.86904 0.86690 0.95095 0.16571 0.14991 0.21751 0.51492 0.26768 0.51642 0.24433 0.49882 0.20569 0.51063 0.24167 0.51070 0.24319 0.51066 0.25995 0.51248 0.26572 0.51068 0.26001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N C C C C C C C H H H H H H H H -0.219574 -0.419817 0.461955 -0.375979 -0.329095 -0.342921 -0.367714 0.302349 -0.635652 0.217397 0.239247 0.295487 0.247705 0.246109 0.229387 0.221803 0.229313 0.00000 -1.76383721e+00 2.83543327e-01 -5.43261007e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4832 0.7207 -0.1381 4.5429 -50.4539 -44.5990 -56.8738 -0.0104 0.3553 0.4122 0.1883 6.0433 -6.2316 -0.0104 0.3553 0.4122 -42.5485 4.7200 5.1300 4.7670 9.6101 -0.5319 8.5760 -1.5836 1.6069 0.2548 -1301.0975 -310.8898 -69.1202 -14.9841 -20.0294 -26.0770 -3.8827 -24.3838 -5.8963 -245.6491 -241.2734 -77.4631 -0.7982 -6.9804 -2.0499 0 -425.6044035 5.874E-9 1.539E-5 0.140011,4.4930089,-4.6330199,-0.0077291,0.2641297,0.3064884 C01 [X(C7H8F1N1)] -1.7638372 0.2835433 -0.0543261 @ -0.000025434 0.000015938 0.000000548 -0.000027201 -0.000021041 -0.000002925 -0.000003485 -0.000033531 0.000001697 0.000027394 0.000015132 0.000001348 -0.000016467 0.000019308 -0.000004563 -0.000036676 0.000025337 0.000000543 0.000021507 0.000014875 0.000006035 0.000038696 -0.000036815 0.000003963 0.000019981 0.000026967 -0.000004870 -0.000006636 0.000001661 -0.000000692 0.000004847 -0.000003873 0.000002110 0.000002868 0.000002551 -0.000005595 0.000002587 0.000002640 0.000001325 -0.000000939 -0.000001114 0.000002767 0.000002875 -0.000010142 -0.000002481 -0.000002452 -0.000007328 -0.000003231 -0.000001463 -0.000010564 0.000004021 117.0800032 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068024 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8FN)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 117.0800032 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22222.inp" -scrdir="/scratch/" chk=000068024-Freq.chk nprocshared=8 mem=31GB #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 000068024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1 2 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 (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| 0.000061 0.000022 0.005916 0.002190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.217421e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.8628339880 106 248 106 33 33 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 0 117.0800032 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.634365 0.000000 4.237457 1.397065 0.000000 3.712562 2.446443 1.429487 0.000000 3.718553 2.466144 1.427576 2.455195 0.000000 2.430722 3.737847 2.469349 1.407565 2.835854 0.000000 2.430574 3.751578 2.466874 2.828867 1.412102 2.457911 0.000000 1.416469 4.217921 2.820989 2.422022 2.426448 1.406777 1.402890 0.000000 6.570453 1.458998 2.518237 3.812719 2.955035 4.986785 4.366977 5.182751 0.000000 4.595288 2.679868 2.190027 1.096963 3.451400 2.167914 3.925819 3.416282 4.138439 0.000000 4.593255 2.723799 2.193479 3.453497 1.093719 3.929481 2.165631 3.413547 2.625554 4.366125 0.000000 6.164245 1.017471 2.076862 2.606112 3.367788 4.008050 4.542006 4.769134 2.140283 2.399720 3.732147 0.000000 2.654257 4.628585 3.466743 2.184882 3.929848 1.094157 3.442042 2.171927 5.958748 2.512592 5.023380 4.725758 0.000000 2.653810 4.648392 3.463861 3.922985 2.186914 3.442062 1.094292 2.167440 5.028821 5.019897 2.506560 5.512158 4.333109 0.000000 6.599629 2.138397 2.872646 4.209478 2.973613 5.248618 4.321177 5.268152 1.109736 4.658294 2.449045 2.885986 6.257556 4.849045 0.000000 7.578849 2.098954 3.406163 4.542838 4.032270 5.827411 5.440483 6.174037 1.102521 4.638836 3.721972 2.312957 6.726661 6.129071 1.787396 0.000000 6.602895 2.138695 2.874657 4.213086 2.974297 5.252522 4.322901 5.271301 1.109750 4.662222 2.446662 2.886787 6.261998 4.850023 1.793634 1.787257 0.000000 C7H8FN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:9,6,7,4,5,8,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s2;s4;s5;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 4.6913905 0.9175674 0.7712608 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= 2485 NPrTT= 12774 LenC2= 2390 LenP2D= 8836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.75D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -425.474365371003 -425.518210068277 -0.043844697274 -425.592562135180 -0.074352066903 -425.595058089445 -0.002495954265 -425.603975687945 -0.008917598500 -425.604394764620 -0.000419076674 -425.604400500953 -0.000005736333 -425.604403786329 -0.000003285376 -425.604398700768 0.000005085560 -425.604398668008 0.000000032760 -425.604398806015 -0.000000138007 -425.604398837468 -0.000000031453 -425.604398840456 -0.000000002988 -425.604398840512 -0.000000000056 -425.604398840519 -0.000000000008 -425.604398840529 -0.000000000010 -425.604398841 16 4.234742625174e+02 -1.822795340191e+03 5.598538448451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082065. IVT= 53952 IEndB= 53952 NGot= 4160749568 MDV= 4144612661 LenX= 4144612661 LenY= 4144600984 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= 5671 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076101. 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= 5671 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= 4.46D-15 1.85D-09 XBig12= 2.63D+02 1.27D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 7.41D+01 2.34D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 4.19D-01 8.95D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 1.96D-04 2.05D-03. 34 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 2.83D-08 2.08D-05. 5 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 4.49D-12 4.13D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 1.09D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.502 -0.142 84.897 -0.020 0.012 39.291 228.481 6.054 173.477 -0.084 0.032 56.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.200S Thu Jun 1 17:13:18 2017 -24.25458 -14.01596 -9.96856 -9.94999 -9.93466 -9.90955 -9.90847 -9.90713 -9.90433 -1.08045 -0.85731 -0.76993 -0.68353 -0.67575 -0.62155 -0.56313 -0.53731 -0.48837 -0.46333 -0.44238 -0.40225 -0.39925 -0.39736 -0.38060 -0.37147 -0.35991 -0.34726 -0.32577 -0.31931 -0.29114 -0.25132 -0.22845 -0.16542 -0.03976 -0.01251 0.04793 0.06331 0.08842 0.10803 0.11017 0.12569 0.14494 0.15321 0.16008 0.17193 0.17243 0.19735 0.21867 0.23265 0.24570 0.27947 0.28150 0.30354 0.31147 0.31439 0.33276 0.35253 0.35484 0.37554 0.37862 0.39432 0.39816 0.41445 0.41489 0.43242 0.43720 0.46830 0.47872 0.48517 0.53935 0.57288 0.59023 0.62428 0.63616 0.65511 0.70572 0.73291 0.83322 0.87029 0.90365 0.90613 0.91463 0.94692 0.96732 0.99204 1.00174 1.04420 1.05608 1.06060 1.10564 1.16435 1.18573 1.27053 1.31683 1.44633 1.48453 1.94759 22.25903 22.51247 22.53641 22.56853 22.61867 22.68209 22.76586 31.52457 53.00790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N C C C C C C C H H H H H H H H -0.219571 -0.419817 0.461972 -0.375974 -0.329125 -0.342920 -0.367721 0.302342 -0.635665 0.217400 0.239259 0.295488 0.247707 0.246113 0.229394 0.221805 0.229314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F N C C C C C C C -0.219571 -0.124329 0.461972 -0.158574 -0.089866 -0.095213 -0.121609 0.302342 0.044847 0.00000 1.76152855e+00 3.02634015e-01 1.15668905e-03 1.18501652e+02 -1.41562146e-01 8.48973702e+01 -2.01115691e-02 1.16171274e-02 3.92913536e+01 -13.5941 -7.5839 -0.0009 -0.0008 -0.0008 1.9638 84.3032 142.5031 185.9999 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 84.2451 142.4836 185.9926 202.0021 322.1983 353.3670 353.5427 410.7334 415.4631 504.1469 519.1571 629.0374 699.8819 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