Gaussian 09 GINC-KIMIK2070 CBGUSER 000067980 EM64L-G09RevD.01 1-Jun-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 122.0717064 0 1 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12034.inp" -scrdir="/scratch/" chk=000067980.chk nprocshared=4 mem=3GB #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 000067980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 5 5 6 6 6 7 8 8 9 4 7 4 5 6 8 7 10 11 12 13 9 9 14 15 1.3405 1.3395 1.395 1.3949 1.4915 1.3949 1.3949 1.0866 1.095 1.095 1.0952 1.3947 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 7 3 3 3 11 11 12 2 2 5 4 4 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 8 8 7 10 10 11 12 13 12 13 13 5 9 9 9 14 14 8 15 15 119.9922 120.1386 119.8692 120.4324 119.5734 119.9943 120.0019 120.8813 119.1168 110.2068 110.262 111.9374 109.0436 107.7064 107.5845 120.0019 119.9915 120.0066 120.0085 119.9834 120.0081 119.9965 119.9831 120.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 5 5 4 4 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 1 8 1 8 7 10 7 10 11 12 13 11 12 13 9 14 9 14 2 9 2 9 8 15 8 15 7 15 7 15 179.9854 -0.0047 0.0127 -179.9775 0.0047 179.9924 179.9775 -0.0348 -61.8117 58.619 178.3454 118.2156 -121.3538 -1.6274 -179.9855 0.0084 0.0047 179.9987 -179.9998 -0.0047 0.0124 -179.9926 179.9998 -0.0036 0.0047 -179.9987 -0.0047 179.9987 -179.9986 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.18D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01616 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.07241 0.07316 0.15454 0.16000 0.16000 0.16003 0.16008 0.16284 0.18152 0.22428 0.23848 0.25000 0.25003 0.25069 0.33771 0.34243 0.34291 0.34311 0.35224 0.35275 0.35320 0.40244 0.42309 0.42691 0.46443 0.46498 0.47299 0.50689 0.57226 RFO step: Lambda=-1.19294755D-06. 1 2 0.00053934 0.00000021 0.00000021 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.67121 2.66487 2.67433 2.67710 2.86124 2.65304 2.65816 2.06786 2.08897 2.08841 2.08310 2.65487 2.67082 2.06641 2.06544 2.03191 2.11331 2.13796 2.05511 2.06182 2.16626 2.08914 2.10473 2.08931 1.93905 1.93968 1.93752 1.86034 1.89164 1.89300 2.06409 2.06843 2.15067 2.07300 2.09221 2.11797 2.05539 2.10305 2.12475 3.14114 -0.00041 -0.00161 3.14003 0.00051 -3.14098 -3.13991 0.00179 -1.05979 1.00855 3.11705 2.08058 -2.13427 -0.02577 -3.14147 -0.00002 0.00007 3.14153 3.14153 -0.00030 -0.00017 3.14119 3.14131 -0.00005 -0.00004 -3.14140 0.00016 3.14151 -3.14129 0.00006 0.00010 -0.00010 -0.00044 -0.00014 -0.00031 -0.00012 -0.00014 -0.00010 -0.00013 -0.00012 -0.00009 -0.00017 -0.00015 -0.00009 -0.00008 0.00011 0.00008 -0.00019 0.00008 -0.00013 0.00005 -0.00013 0.00017 -0.00004 -0.00003 -0.00003 0.00015 0.00010 -0.00009 -0.00011 -0.00002 -0.00004 0.00006 -0.00007 0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00006 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 0.00066 0.00058 -0.00022 0.00006 -0.00029 -0.00025 -0.00023 -0.00012 -0.00009 -0.00010 -0.00014 -0.00026 0.00011 -0.00013 -0.00013 -0.00023 0.00011 0.00011 -0.00019 -0.00022 0.00041 -0.00017 0.00023 -0.00005 -0.00012 -0.00011 0.00009 0.00002 0.00006 0.00006 -0.00021 -0.00019 0.00040 -0.00019 -0.00006 0.00024 -0.00022 -0.00001 0.00023 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00001 0.00005 0.00012 0.00000 0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00056 -0.00073 -0.00030 -0.00060 0.00000 -0.00004 -0.00017 -0.00027 -0.00025 -0.00013 -0.00008 -0.00037 -0.00012 -0.00009 0.00054 0.00026 -0.00081 0.00047 -0.00033 -0.00013 -0.00042 0.00075 -0.00033 0.00012 0.00004 0.00064 0.00101 -0.00084 -0.00100 0.00006 -0.00005 -0.00001 -0.00015 0.00026 -0.00010 0.00018 0.00015 -0.00033 0.00003 0.00005 0.00023 0.00024 0.00001 -0.00011 -0.00019 -0.00031 -0.00024 0.00113 0.00031 -0.00004 0.00133 0.00052 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00007 0.00012 0.00005 0.00000 -0.00005 0.00007 0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00040 0.00002 -0.00095 -0.00023 -0.00090 -0.00025 -0.00026 -0.00030 -0.00036 -0.00034 -0.00026 -0.00034 -0.00026 -0.00025 -0.00022 0.00032 0.00037 -0.00069 0.00028 -0.00055 0.00027 -0.00059 0.00098 -0.00039 0.00000 -0.00007 0.00073 0.00103 -0.00079 -0.00094 -0.00015 -0.00024 0.00038 -0.00034 0.00020 0.00014 -0.00004 0.00014 -0.00010 0.00003 0.00004 0.00024 0.00026 0.00001 -0.00010 -0.00021 -0.00032 -0.00014 0.00111 0.00036 0.00008 0.00134 0.00059 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00006 0.00011 0.00004 0.00000 -0.00005 0.00007 0.00001 -0.00002 0.00004 -0.00006 -0.00001 2.67161 2.66488 2.67338 2.67687 2.86034 2.65279 2.65790 2.06756 2.08861 2.08806 2.08284 2.65453 2.67056 2.06616 2.06522 2.03223 2.11369 2.13727 2.05539 2.06127 2.16653 2.08855 2.10571 2.08893 1.93905 1.93961 1.93825 1.86137 1.89086 1.89206 2.06394 2.06819 2.15105 2.07267 2.09241 2.11811 2.05535 2.10319 2.12465 3.14117 -0.00037 -0.00137 3.14028 0.00051 -3.14108 -3.14012 0.00147 -1.05993 1.00966 3.11741 2.08066 -2.13294 -0.02518 -3.14150 0.00000 0.00004 3.14153 3.14153 -0.00037 -0.00006 3.14123 3.14131 -0.00010 0.00002 -3.14139 0.00014 3.14155 -3.14135 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000099 0.002551 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136242e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 5 5 6 6 6 7 8 8 9 4 7 4 5 6 8 7 10 11 12 13 9 9 14 15 1.4135 1.4102 1.4152 1.4167 1.5141 1.4039 1.4066 1.0943 1.1054 1.1051 1.1023 1.4049 1.4133 1.0935 1.093 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 3 3 3 7 3 3 3 11 11 12 2 2 5 4 4 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 8 8 7 10 10 11 12 13 12 13 13 5 9 9 9 14 14 8 15 15 116.4201 121.0839 122.496 117.7493 118.1333 124.1174 119.6989 120.5923 119.7088 111.0994 111.1354 111.0119 106.5894 108.3832 108.4611 118.2638 118.5121 123.2241 118.7744 119.8751 121.3505 117.7651 120.4959 121.739 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 5 5 4 4 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 1 8 1 8 7 10 7 10 11 12 13 11 12 13 9 14 9 14 2 9 2 9 8 15 8 15 7 15 7 179.9739 -0.0234 -0.0924 179.9103 0.0291 -179.965 -179.9036 0.1023 -60.7212 57.7855 178.5937 119.2084 -122.2849 -1.4767 -179.9931 -0.001 0.0043 179.9963 179.9964 -0.0174 -0.0095 179.9767 179.9837 -0.0029 -0.0025 -179.9891 0.009 179.9955 -179.9829 -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 = 0.0001|-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|-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 0 122.0717064 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.469681 0.000000 2.374320 3.638287 0.000000 1.340470 4.129240 1.395040 0.000000 3.642551 2.368247 1.394903 2.416066 0.000000 2.826051 4.866688 1.491464 2.501992 2.498488 0.000000 4.130205 1.339480 2.416084 2.789761 1.394924 3.780886 0.000000 2.363970 3.637944 2.416109 1.394922 2.789667 3.783167 2.415784 0.000000 3.635856 2.367950 2.789917 2.416102 2.415986 4.281379 1.394724 1.394832 0.000000 4.533294 2.601994 2.163907 3.406693 1.086638 2.719449 2.145163 3.876211 3.394651 0.000000 2.835535 5.514081 2.133460 2.818822 3.204755 1.094984 4.402530 4.130082 4.772437 3.455719 0.000000 2.794492 5.535601 2.134156 2.798333 3.223742 1.094990 4.416529 4.116298 4.773005 3.486730 1.783376 0.000000 3.906657 4.851607 2.155077 3.420997 2.602721 1.095180 3.995209 4.570549 4.797862 2.359482 1.768575 1.767206 0.000000 2.608962 4.518120 3.400174 2.153918 3.875676 4.654239 3.399993 1.086008 2.154098 4.962212 4.889547 4.868471 5.531112 0.000000 4.514666 2.616259 3.875972 3.400409 3.400059 5.367433 2.153774 2.154267 1.086054 4.288908 5.837842 5.838396 5.863556 2.481330 0.000000 3.0585593 1.2597922 0.8973516 -9.92235 -9.91988 -9.91845 -9.89833 -1.14379 -1.14123 -0.80886 -0.72657 -0.69381 -0.64182 -0.58040 -0.55661 -0.49855 -0.48500 -0.47656 -0.42692 -0.41088 -0.40971 -0.39355 -0.38600 -0.37848 -0.37382 -0.34736 -0.32582 -0.31141 -0.30388 -0.24154 -0.21750 -0.05043 -0.03568 0.06258 0.07078 0.09622 0.11271 0.13016 0.14222 0.15112 0.16316 0.17623 0.17867 0.18471 0.23335 0.23414 0.25161 0.25680 0.27132 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0.000000 4.157159 1.410186 2.441338 2.743636 1.406639 3.848619 0.000000 2.416737 3.699604 2.490498 1.403930 2.834983 3.866919 2.412725 0.000000 3.707262 2.419456 2.878811 2.424626 2.473447 4.392475 1.404899 1.413339 0.000000 4.599860 2.632916 2.186830 3.414394 1.094265 2.807070 2.168344 3.928756 3.451072 0.000000 2.853193 5.652646 2.172448 2.879893 3.292355 1.105434 4.482488 4.216229 4.890650 3.564558 0.000000 2.813536 5.673158 2.172675 2.861147 3.309752 1.105138 4.495539 4.203597 4.891623 3.592598 1.772260 0.000000 3.942944 4.977336 2.168994 3.462810 2.675738 1.102329 4.076670 4.658056 4.914883 2.456814 1.790448 1.791086 0.000000 2.632096 4.603932 3.466156 2.167058 3.927953 4.718037 3.419298 1.093496 2.191210 5.021947 4.948986 4.929291 5.603748 0.000000 4.607000 2.649448 3.971474 3.429796 3.455782 5.485314 2.174131 2.194853 1.092983 4.338158 5.964843 5.966141 5.984788 2.557222 0.000000 2.9543877 1.2175538 0.8669006 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2137 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.78D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -469.344909162667 -469.387970802694 -0.043061640027 -469.473441804295 -0.085471001601 -469.477470000153 -0.004028195858 -469.478766722391 -0.001296722238 -469.478911377725 -0.000144655334 -469.478914725356 -0.000003347631 -469.478915631600 -0.000000906245 -469.478884340763 0.000031290837 -469.478884433701 -0.000000092938 -469.478884422105 0.000000011596 -469.478884441224 -0.000000019119 -469.478884441897 -0.000000000673 -469.478884441924 -0.000000000026 -469.478884441931 -0.000000000008 -469.478884442 15 4.678482820447e+02 -1.952155550340e+03 5.900689907743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783662. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01694390e-01 -1.41080267e-01 1.23137060e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.049363751 0.011172323 -0.000024555 0.048842895 -0.012667957 -0.000008935 -0.009006631 -0.015111839 -0.000200980 0.049338865 -0.003096696 0.000038861 0.010689526 -0.003954604 0.000009921 -0.004699813 -0.006211380 -0.000296635 -0.042605828 0.012122672 0.000055466 -0.005243341 0.009779086 0.000012636 0.011523935 0.009087063 0.000007285 0.000085177 -0.005557939 -0.000032059 -0.007319108 -0.000543848 0.003241898 -0.007395820 -0.000245487 -0.002828963 0.002687907 -0.003819217 0.000039509 -0.002190137 0.005528167 -0.000005178 0.004656125 0.003519656 -0.000008271 0.049363751 0.015349124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.488989855702 -469.489026837529 -0.000036981827 -469.489034025231 -0.000007187702 -469.489047792065 -0.000013766834 -469.489047956738 -0.000000164673 -469.489047972757 -0.000000016020 -469.489047976679 -0.000000003922 -469.489047976808 -0.000000000129 -469.489047976823 -0.000000000015 -469.489047976826 -0.000000000004 -469.489047977 10 4.672322995731e+02 -1.936548864102e+03 5.827136261382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782940. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -24.279697 -24.278388 -9.998737 -9.995920 -9.944675 -9.933488 -9.931634 -9.929865 -9.907643 -1.107268 -1.106434 -0.807927 -0.726534 -0.693518 -0.644071 -0.578052 -0.552265 -0.492290 -0.467526 -0.466568 -0.413938 -0.411210 -0.396637 -0.389056 -0.383783 -0.370273 -0.367019 -0.348948 -0.322935 -0.311660 -0.310892 -0.246353 -0.223304 -0.060264 -0.045981 0.035379 0.042437 0.081565 0.103168 0.123202 0.128065 0.141325 0.157892 0.162223 0.169533 0.179822 0.222896 0.233715 0.238258 0.245103 0.269320 0.292097 0.325196 0.334534 0.349818 0.350983 0.356073 0.358627 0.366195 0.390857 0.391252 0.396356 0.424065 0.425751 0.485888 0.487847 0.499203 0.548377 0.577946 0.604897 0.629266 0.681438 0.744293 0.862407 0.878158 0.879874 0.892544 0.907169 0.922464 0.953512 0.972495 0.988285 1.024689 1.058827 1.065005 1.098429 1.149417 1.190903 1.252067 1.274624 1.393440 1.875432 1.963051 22.235444 22.464416 22.546267 22.591012 22.617713 22.650273 22.745910 52.968219 53.000137 37.167933 37.167981 15.957668 15.956659 15.955870 15.954840 15.955006 15.954194 15.956174 3.669374 3.671471 1.607977 1.578413 1.957513 1.534765 1.547147 2.059008 1.711480 2.500329 1.709205 1.377569 1.595283 1.408915 2.348453 1.662915 1.633160 2.207852 1.511872 2.909484 2.333778 1.973545 1.191416 1.888899 1.424053 1.814079 2.377954 2.618846 1.880682 1.340290 1.207406 1.630610 1.324280 1.257815 1.423036 0.929648 1.152762 1.297444 1.392055 1.452455 1.081496 1.305801 1.440407 1.376041 1.969267 1.374347 1.785771 2.030807 2.203601 1.865525 1.509201 2.292901 2.001591 2.309592 1.459537 1.599615 2.067557 2.220384 2.649429 2.049577 3.178452 2.417371 2.459736 2.248291 2.997587 2.859007 3.379512 3.096391 3.342847 3.069791 3.042769 3.081649 2.983690 3.058495 2.556148 2.790813 3.203111 2.663350 2.933193 2.678574 2.751630 2.846518 6.405534 6.446697 57.407400 57.405683 57.409336 57.400841 57.392966 57.389024 57.383304 135.437597 135.432534 4.672322995731D+02 PT199.700S Thu Jun 1 17:30:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F C C C C C C C H H H H H H -0.164829 -0.172050 0.345751 0.190459 -0.557890 -0.783155 0.338829 -0.326930 -0.362907 0.266236 0.242907 0.242538 0.226465 0.256419 0.258157 0.00000 -9.93349 -9.93163 -9.92987 -9.90764 -1.10727 -1.10643 -0.80793 -0.72653 -0.69352 -0.64407 -0.57805 -0.55226 -0.49229 -0.46753 -0.46657 -0.41394 -0.41121 -0.39664 -0.38906 -0.38378 -0.37027 -0.36702 -0.34895 -0.32294 -0.31166 -0.31089 -0.24635 -0.22330 -0.06026 -0.04598 0.03538 0.04244 0.08157 0.10317 0.12320 0.12807 0.14132 0.15789 0.16222 0.16953 0.17982 0.22290 0.23371 0.23826 0.24510 0.26932 0.29210 0.32520 0.33453 0.34982 0.35098 0.35607 0.35863 0.36620 0.39086 0.39125 0.39636 0.42406 0.42575 0.48589 0.48785 0.49920 0.54838 0.57795 0.60490 0.62927 0.68144 0.74429 0.86241 0.87816 0.87987 0.89254 0.90717 0.92246 0.95351 0.97249 0.98828 1.02469 1.05883 1.06500 1.09843 1.14942 1.19090 1.25207 1.27462 1.39344 1.87543 1.96305 22.23544 22.46442 22.54627 22.59101 22.61771 22.65027 22.74591 52.96822 53.00014 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 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 -24.27970 -24.27839 -9.99874 -9.99592 -9.94467 -9.93349 -9.93163 -9.92987 -9.90764 -1.10727 -1.10643 -0.80793 -0.72653 -0.69352 -0.64407 -0.57805 -0.55226 -0.49229 -0.46753 -0.46657 -0.41394 -0.41121 -0.39664 -0.38906 -0.38378 -0.37027 -0.36702 -0.34895 -0.32294 -0.31166 -0.31089 -0.24635 -0.22330 -0.06026 -0.04598 0.03538 0.04244 0.08157 0.10317 0.12320 0.12807 0.14132 0.15789 0.16222 0.16953 0.17982 0.22290 0.23371 0.23826 0.24510 0.26932 0.29210 0.32520 0.33453 0.34982 0.35098 0.35607 0.35863 0.36620 0.39086 0.39125 0.39636 0.42406 0.42575 0.48589 0.48785 0.49920 0.54838 0.57795 0.60490 0.62927 0.68144 0.74429 0.86241 0.87816 0.87987 0.89254 0.90717 0.92246 0.95351 0.97249 0.98828 1.02469 1.05883 1.06500 1.09843 1.14942 1.19090 1.25207 1.27462 1.39344 1.87543 1.96305 22.23544 22.46442 22.54627 22.59101 22.61771 22.65027 22.74591 52.96822 53.00014 0.57959 0.00042 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13781 0.02137 0.01993 0.00512 -0.02665 -0.01213 -0.01199 -0.02391 0.02372 0.01952 0.00819 0.00510 -0.00008 -0.00285 0.00001 -0.00161 -0.00003 0.00102 -0.00212 -0.00059 -0.00019 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.03642 -0.02431 -0.00009 0.01149 -0.01368 -0.01130 -0.00276 -0.00287 -0.00227 -0.00055 -0.01945 0.00498 0.00002 0.00441 -0.00012 0.00009 -0.00854 -0.00014 -0.00171 -0.00002 -0.00378 0.00239 0.00057 0.01604 0.00065 0.00428 -0.00312 -0.00631 0.00024 0.00134 -0.00468 0.02020 -0.02132 -0.00799 0.00085 0.00072 0.00129 -0.00214 -0.00695 -0.00723 -0.00080 0.00364 -0.00018 0.00420 -0.00455 -0.00116 0.00220 -0.00367 -0.00019 0.00112 -0.00239 0.00154 -0.00337 -0.00322 -0.00175 -0.00631 0.11110 -0.10552 0.00047 0.00024 -0.00041 0.00173 0.00091 0.00022 -0.00124 -1.25217 1.20101 0.46068 0.00034 -0.00002 -0.00004 0.00001 0.00001 0.00000 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H 1S 2S 15 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 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 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 1.13098 0.86133 1.02533 0.91722 1.11574 1.40496 1.39598 0.35714 0.48413 0.50862 1.13099 0.86133 1.02566 0.91741 1.11339 1.40556 1.39725 0.35540 0.49097 0.50906 1.17439 0.81406 0.75720 0.38307 0.91418 0.89835 0.77258 -0.10618 -0.17073 0.22633 1.17450 0.81390 0.77570 0.35809 0.68774 0.94751 0.85861 0.04001 -0.03935 0.19602 1.17434 0.81410 0.74920 0.55281 0.90362 0.93841 0.79203 0.12197 0.21999 0.25442 1.17418 0.81435 0.72366 0.72793 0.90601 0.89409 0.93557 0.17968 0.18567 0.23041 1.17452 0.81401 0.78088 0.31221 0.69280 0.95076 0.84387 0.01263 -0.12008 0.19457 1.17435 0.81416 0.75209 0.53003 0.90639 0.94236 0.78012 0.02697 0.13884 0.25229 1.17434 0.81418 0.74997 0.54649 0.92810 0.91468 0.78828 0.09758 0.08871 0.25113 0.50937 0.22494 0.50556 0.24799 0.50567 0.24779 0.51037 0.26596 0.50868 0.23189 0.50870 0.22900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F C C C C C C C H H H H H H -0.201440 -0.207033 0.336756 0.187267 -0.520871 -0.771548 0.343838 -0.317600 -0.353453 0.265691 0.246448 0.246542 0.223674 0.259434 0.262296 0.00000 -2.34239535e-01 -1.54409597e-01 2.06224858e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5954 -0.3925 0.0052 0.7131 -58.9424 -43.2367 -52.9898 5.3932 -0.0084 -0.0010 -7.2194 8.4863 -1.2669 5.3932 -0.0084 -0.0010 -4.3053 10.6373 0.1274 5.2087 0.7488 0.0071 -0.5031 1.1832 0.0028 0.0442 -957.9230 -449.1231 -59.6528 10.0532 0.1370 -31.7793 0.1634 -0.2057 -0.2054 -219.5555 -150.9004 -101.5644 -0.0817 -0.1091 -10.5349 0 -469.489048 4.118E-9 1.494E-4 -5.3674632,6.3093382,-0.941875,4.0097192,-0.0062361,-0.0007622 C01 [X(C7H6F2)] -0.2342395 -0.1544096 0.0020622 @ -0.000080957 0.000103262 0.000002241 -0.000093107 0.000029885 -0.000001398 -0.000209722 0.000492617 0.000015176 0.000318396 -0.000514731 0.000004814 -0.000109244 -0.000254029 -0.000017593 0.000146255 0.000252774 0.000018476 -0.000136985 0.000057648 0.000003614 -0.000039591 0.000066111 -0.000005079 0.000007358 -0.000112631 -0.000003335 0.000064744 0.000127452 0.000007468 0.000153122 -0.000071983 -0.000037559 0.000162193 -0.000086035 0.000014872 -0.000147233 0.000032139 -0.000002180 0.000035558 -0.000081642 0.000000293 -0.000070786 -0.000040838 0.000000189 122.0717064 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000067980 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0717064 0 1 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2252.inp" -scrdir="/scratch/" chk=000067980-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000507 0.000137 0.024972 0.007311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.566346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.1138685198 102 240 102 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0717064 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.567325 0.000000 2.421507 3.717746 0.000000 1.413544 4.153789 1.415193 0.000000 3.695766 2.417824 1.416662 2.407034 0.000000 2.855429 4.987648 1.514100 2.551046 2.569855 0.000000 4.157159 1.410186 2.441338 2.743636 1.406640 3.848619 0.000000 2.416738 3.699604 2.490499 1.403930 2.834983 3.866920 2.412725 0.000000 3.707263 2.419456 2.878811 2.424626 2.473447 4.392475 1.404899 1.413339 0.000000 4.599860 2.632915 2.186830 3.414395 1.094265 2.807070 2.168344 3.928757 3.451072 0.000000 2.853193 5.652645 2.172448 2.879893 3.292354 1.105433 4.482488 4.216229 4.890650 3.564558 0.000000 2.813535 5.673158 2.172674 2.861147 3.309752 1.105138 4.495539 4.203597 4.891623 3.592598 1.772259 0.000000 3.942943 4.977335 2.168993 3.462810 2.675737 1.102329 4.076670 4.658057 4.914883 2.456814 1.790447 1.791086 0.000000 2.632097 4.603932 3.466156 2.167058 3.927953 4.718037 3.419299 1.093496 2.191210 5.021948 4.948986 4.929292 5.603749 0.000000 4.607001 2.649448 3.971475 3.429796 3.455782 5.485314 2.174131 2.194853 1.092983 4.338158 5.964843 5.966141 5.984788 2.557223 0.000000 C7H6F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0717064 AuxInfo=1/0/N:6,9,8,5,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15FFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s5;s4;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;; 2.9543872 1.2175538 0.8669005 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= 2211 NPrTT= 11532 LenC2= 2137 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.78D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -469.369483967872 -469.406532487438 -0.037048519566 -469.484333505699 -0.077801018261 -469.487797817546 -0.003464311847 -469.488992316224 -0.001194498678 -469.489044627337 -0.000052311113 -469.489050419220 -0.000005791883 -469.489051093514 -0.000000674295 -469.489036802825 0.000014290689 -469.489036869427 -0.000000066602 -469.489036862646 0.000000006781 -469.489036877461 -0.000000014816 -469.489036877744 -0.000000000282 -469.489036877773 -0.000000000029 -469.489036877775 -0.000000000003 -469.489036878 15 4.672323635729e+02 -1.936548939075e+03 5.827136701048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14783108. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14775773. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.89D+02 7.57D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 5.42D+01 1.96D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 3.38D-01 8.55D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 1.81D-04 3.75D-03. 30 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 7.27D-08 4.94D-05. 6 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 1.96D-11 6.96D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 2.85D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 217 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.822 4.465 83.981 0.029 0.015 35.663 188.497 -0.841 163.551 0.054 0.023 51.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.100S Thu Jun 1 17:31:49 2017 -24.27970 -24.27839 -9.99873 -9.99592 -9.94467 -9.93348 -9.93163 -9.92986 -9.90764 -1.10727 -1.10644 -0.80792 -0.72653 -0.69352 -0.64407 -0.57805 -0.55226 -0.49229 -0.46753 -0.46657 -0.41394 -0.41121 -0.39663 -0.38906 -0.38378 -0.37027 -0.36702 -0.34895 -0.32294 -0.31166 -0.31089 -0.24635 -0.22331 -0.06026 -0.04598 0.03538 0.04244 0.08157 0.10317 0.12320 0.12807 0.14133 0.15790 0.16223 0.16954 0.17983 0.22290 0.23372 0.23826 0.24510 0.26933 0.29210 0.32520 0.33454 0.34982 0.35099 0.35608 0.35863 0.36620 0.39086 0.39126 0.39638 0.42407 0.42575 0.48589 0.48785 0.49921 0.54838 0.57796 0.60489 0.62928 0.68145 0.74430 0.86241 0.87816 0.87987 0.89255 0.90716 0.92246 0.95352 0.97249 0.98828 1.02470 1.05883 1.06501 1.09843 1.14942 1.19090 1.25207 1.27461 1.39344 1.87543 1.96305 22.23545 22.46442 22.54627 22.59101 22.61772 22.65028 22.74591 52.96822 53.00014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F C C C C C C C H H H H H H -0.201441 -0.207040 0.336777 0.187244 -0.520871 -0.771516 0.343839 -0.317595 -0.353435 0.265686 0.246438 0.246531 0.223669 0.259427 0.262288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F C C C C C C C -0.201441 -0.207040 0.336777 0.187244 -0.255185 -0.054878 0.343839 -0.058168 -0.091147 0.00000 2.40210299e-01 1.44867749e-01 2.11562673e-03 9.28219964e+01 4.46457359e+00 8.39807090e+01 2.90419830e-02 1.53711769e-02 3.56626069e+01 0.0008 0.0008 0.0014 3.1969 11.9248 12.6089 67.1287 144.0227 201.1855 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 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 67.0057 144.0194 201.1785 255.4774 312.9744 358.7509 426.1379 441.8254 472.6492 550.6812 561.6620 691.7376 704.2056 737.9741 806.6801 869.5134 923.9898 930.1691 997.2590 1045.2857 1094.3835 1137.9087 1163.2865 1239.0628 1267.4356 1381.1920 1401.9739 1409.2268 1459.7641 1468.4048 1487.8701 1598.6976 1626.1887 2988.7153 3067.8319 3101.1332 3165.1676 3169.6581 3189.3779 1.0308 8.6283 3.3607 3.4143 10.7602 7.3849 8.8191 2.9367 4.9547 5.2748 3.2298 7.0961 3.5965 5.3513 1.3911 1.4139 1.3336 4.0382 1.5410 1.5113 1.7433 1.6800 2.5217 1.9096 2.3836 7.0829 1.2654 3.3439 1.0445 1.6525 1.7802 6.4927 8.3869 1.0370 1.0973 1.1000 1.0927 1.0892 1.0981 0.0027 0.1054 0.0801 0.1313 0.6210 0.5600 0.9436 0.3378 0.6521 0.9424 0.6003 2.0006 1.0508 1.7171 0.5334 0.6298 0.6708 2.0585 0.9029 0.9729 1.2301 1.2817 2.0105 1.7274 2.2560 7.9610 1.4654 3.9125 1.3114 2.0993 2.3219 9.7770 13.0675 5.4575 6.0847 6.2326 6.4498 6.4472 6.5810 0.5329 3.3101 1.8667 1.5599 5.8554 0.5569 0.1540 7.1214 1.7439 0.1343 4.0690 31.2445 0.9456 11.0367 47.1214 38.1976 0.0088 12.6467 13.6692 8.6440 15.3115 31.9720 78.3410 0.5106 3.1764 1.3322 14.4640 17.1739 13.9665 13.9102 153.8501 5.8043 9.0220 17.4058 13.3730 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