Gaussian 09 GINC-KIMIK2133 CBGUSER 000067984 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:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27189.inp" -scrdir="/scratch/" chk=000067984.chk nprocshared=8 mem=31GB #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 000067984 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 3 4 4 5 5 6 6 8 9 9 9 7 4 16 17 5 6 9 7 8 7 10 8 11 12 13 14 15 1.3407 1.4104 1.0114 1.0113 1.395 1.3949 1.4912 1.395 1.3949 1.395 1.0866 1.3948 1.0868 1.087 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 5 5 6 2 2 7 3 3 7 3 3 8 1 1 4 4 4 6 3 3 3 13 13 14 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 16 17 17 6 9 9 7 8 8 7 10 10 8 11 11 4 5 5 6 12 12 13 14 15 14 15 15 119.8811 120.1049 120.014 120.0005 120.0016 119.9979 120.1088 119.8844 120.0068 119.9928 120.7028 119.3044 120.0085 120.6788 119.3126 120.4976 119.5047 119.9977 119.9938 120.7063 119.2999 111.1555 110.0756 111.1525 108.6859 106.9768 108.6924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 6 6 9 9 5 5 9 9 5 5 5 6 6 6 2 2 8 8 2 2 7 7 3 3 10 10 3 3 11 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 8 7 8 7 10 7 10 8 11 8 11 13 14 15 13 14 15 1 5 1 5 6 12 6 12 1 4 1 4 4 12 4 12 0.0505 -179.9543 179.9524 -0.0524 -0.0095 179.9068 179.9908 -0.0929 0.0 -179.8801 179.9997 0.1196 -30.3426 90.1338 -149.3836 149.6577 -89.8659 30.6168 -0.0197 179.9952 179.9851 0.0 179.9953 -0.0245 -0.0095 179.9707 -179.9757 0.0095 0.1068 -179.9079 0.0095 -179.971 179.8912 -0.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2410 LenP2D= 8930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.04D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.01229 0.01555 0.01660 0.01959 0.01977 0.02156 0.02157 0.02160 0.02163 0.02175 0.02294 0.07092 0.07240 0.14093 0.15091 0.15239 0.15886 0.15996 0.16019 0.16167 0.16397 0.17863 0.21181 0.22476 0.23509 0.25045 0.25658 0.33928 0.34248 0.34295 0.34401 0.35078 0.35169 0.35443 0.37553 0.38101 0.42633 0.42822 0.44349 0.45700 0.45781 0.46389 0.46976 0.50099 RFO step: Lambda=-4.18507370D-09. 1 2 3 0.00568418 0.00003782 0.00000000 0.00003647 0.00000005 0.00000005 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 2.69148 2.63042 1.91934 1.91709 2.68666 2.67866 2.87079 2.68335 2.68607 2.63658 2.07015 2.67044 2.07190 2.07205 2.09074 2.09188 2.08591 2.09127 2.10984 2.08207 2.05148 2.10734 2.12436 2.10007 2.16114 2.02197 2.08724 2.11618 2.07976 2.12980 2.07923 2.07415 2.03129 2.08564 2.16625 2.10963 2.07992 2.09364 1.94856 1.94807 1.93932 1.86927 1.87844 1.87644 -0.00060 -3.14121 3.14137 0.00076 0.00152 -3.14032 -3.13579 0.00556 -0.00163 3.14013 3.13563 -0.00579 -0.97483 1.11673 -3.07208 2.17123 -2.02040 0.07398 -0.00066 -3.14075 3.14003 -0.00006 3.14065 0.00044 -0.00001 -3.14022 -3.14077 -0.00072 0.00106 3.14112 0.00088 3.14108 -3.14088 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00012 -0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00021 0.00021 -0.00015 -0.00030 0.00035 0.00021 -0.00027 -0.00027 -0.00104 -0.00104 0.00027 0.00025 0.00105 0.00103 -0.01532 -0.01533 -0.01505 -0.01613 -0.01613 -0.01586 0.00013 -0.00013 0.00026 0.00000 0.00014 -0.00009 0.00000 -0.00023 -0.00013 0.00014 -0.00013 0.00014 -0.00014 0.00009 -0.00012 0.00011 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00007 0.00005 -0.00007 -0.00010 -0.00003 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00011 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00017 0.00018 -0.00008 -0.00025 0.00028 0.00011 -0.00029 -0.00027 -0.00109 -0.00107 0.00030 0.00025 0.00110 0.00105 -0.01535 -0.01536 -0.01512 -0.01618 -0.01619 -0.01595 0.00009 -0.00016 0.00025 0.00001 0.00016 -0.00007 -0.00001 -0.00023 -0.00010 0.00015 -0.00013 0.00013 -0.00014 0.00008 -0.00010 0.00013 2.69147 2.63041 1.91934 1.91709 2.68665 2.67867 2.87079 2.68335 2.68608 2.63657 2.07016 2.67043 2.07190 2.07206 2.09086 2.09177 2.08589 2.09128 2.10984 2.08206 2.05147 2.10731 2.12439 2.10008 2.16114 2.02196 2.08725 2.11618 2.07976 2.12980 2.07923 2.07415 2.03129 2.08564 2.16625 2.10964 2.07990 2.09365 1.94854 1.94808 1.93933 1.86926 1.87827 1.87661 -0.00068 -3.14147 -3.14154 0.00086 0.00123 -3.14059 -3.13688 0.00449 -0.00134 3.14038 3.13673 -0.00474 -0.99018 1.10137 -3.08720 2.15505 -2.03659 0.05802 -0.00057 -3.14091 3.14028 -0.00006 3.14080 0.00037 -0.00002 -3.14045 -3.14087 -0.00057 0.00094 3.14124 0.00074 3.14116 -3.14097 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.025993 0.005684 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.452966e-07 Optimization completed on the basis of negligible forces. -- 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 3 4 4 5 5 6 6 8 9 9 9 7 4 16 17 5 6 9 7 8 7 10 8 11 12 13 14 15 1.4243 1.392 1.0157 1.0145 1.4217 1.4175 1.5192 1.42 1.4214 1.3952 1.0955 1.4131 1.0964 1.0965 1.1064 1.107 1.1038 -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 4 4 16 5 5 6 2 2 7 3 3 7 3 3 8 1 1 4 4 4 6 3 3 3 13 13 14 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 16 17 17 6 9 9 7 8 8 7 10 10 8 11 11 4 5 5 6 12 12 13 14 15 14 15 15 119.8212 120.8848 119.294 117.5412 120.7416 121.7166 120.3253 123.8245 115.8502 119.5899 121.2484 119.1617 122.0286 119.1313 118.8401 116.3844 119.4985 124.117 120.8729 119.1706 119.9564 111.6441 111.6161 111.1151 107.1012 107.6268 107.5119 -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 16 16 17 17 6 6 9 9 5 5 9 9 5 5 5 6 6 6 2 2 8 8 2 2 7 7 3 3 10 10 3 3 11 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 8 7 8 7 10 7 10 8 11 8 11 13 14 15 13 14 15 1 5 1 5 6 12 6 12 1 4 1 4 4 12 4 -0.0344 -179.9781 -180.0129 0.0433 0.0872 -179.927 -179.6672 0.3186 -0.0934 179.9161 179.6585 -0.332 -55.8535 63.9838 -176.0173 124.4024 -115.7603 4.2387 -0.0376 -179.9518 179.9105 -0.0037 179.9457 0.025 -0.0003 -179.9211 -179.9529 -0.0412 0.061 179.9726 0.0506 179.9707 -179.9589 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.783628 0.000000 3.635531 4.200144 0.000000 2.375188 1.410398 2.789747 0.000000 2.363354 3.706189 1.394964 2.416140 0.000000 4.130400 3.704112 1.394935 2.415855 2.416129 0.000000 1.340654 2.430862 2.416076 1.394969 1.394982 2.789779 0.000000 3.643275 2.428047 2.416073 1.394890 2.789999 1.394786 2.416171 0.000000 4.863212 5.691306 1.491163 4.280910 2.499942 2.499871 3.781732 3.781617 0.000000 2.596375 4.575738 2.162091 3.396150 1.086644 3.405548 2.147238 3.876584 2.718951 0.000000 5.217149 4.573093 2.161931 3.396080 3.405527 1.086786 3.876509 2.147267 2.718484 4.311334 0.000000 4.532754 2.668313 3.396384 2.162378 3.876965 2.147328 3.405958 1.087025 4.645925 4.963575 2.458817 0.000000 4.900894 6.172240 2.145363 4.786594 2.655191 3.363043 4.025543 4.523785 1.095435 2.470448 3.701738 5.462724 0.000000 5.296294 6.153541 2.131209 4.768786 3.016309 3.014313 4.265972 4.264435 1.094532 3.137356 3.133429 5.085612 1.779393 0.000000 5.690344 6.171197 2.145261 4.786361 3.362110 2.656150 4.523024 4.025986 1.095348 3.700578 2.472083 4.716619 1.760811 1.779395 0.000000 2.463689 1.011424 4.786085 2.105607 4.022368 4.516278 2.634789 3.340871 6.258164 4.717906 5.457815 3.675438 6.612464 6.710117 6.840784 0.000000 3.794763 1.011338 4.787032 2.107828 4.519033 4.021618 3.344305 2.634002 6.258819 5.460858 4.716369 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0.24776 -0.17671 0.16327 0.39860 -0.51729 -0.03087 0.00658 0.00474 -0.00211 -0.00003 0.00552 -0.00858 -0.00238 -0.01333 -0.00160 0.00018 0.00054 -0.00007 -0.00052 0.00035 -0.00004 0.00056 0.00088 0.00038 0.00499 0.01091 -0.01539 0.01516 0.01216 -0.02294 -0.01950 0.02659 0.01411 -0.09689 -0.04989 -0.12208 0.00093 -0.00908 0.01341 0.00021 -0.02103 -0.04912 0.00506 -0.01422 0.05929 0.00086 -0.00027 -0.00045 -0.00051 -0.00117 -0.73683 -1.26826 -0.53737 0.65058 0.72665 -0.77237 0.37441 -0.14958 0.39260 0.10063 0.13868 0.26271 -0.27240 0.92769 0.01104 -0.75408 -0.27212 -0.08756 -0.05666 0.00643 0.05103 -0.33445 0.02753 -0.03783 0.13026 -0.18984 -0.09104 -0.02777 -0.29709 0.16606 0.28604 -0.45002 0.01068 -0.10257 -0.17117 -0.53525 -0.46682 -0.25989 0.16216 0.12590 -0.22052 0.23198 2.58232 0.31945 1.17014 -0.47413 -0.04500 0.15758 -0.04898 0.77777 -0.48143 0.52464 0.06862 0.30176 -0.08072 -0.19346 0.43181 -0.18997 0.08766 -0.47323 0.35683 -0.22144 -0.01985 0.03890 0.00472 0.02217 -0.01735 -0.00564 0.01255 -0.02903 -0.01580 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 0.86139 1.02166 0.90921 1.29628 1.25232 1.40049 0.41839 0.39765 0.49843 1.15901 0.83146 0.80697 0.75694 0.94199 0.97952 1.23712 0.20218 0.20602 0.58605 1.17432 0.81408 0.75624 0.32852 0.90723 0.91778 0.79191 -0.15388 -0.27833 0.21231 1.17434 0.81408 0.76504 0.30388 0.84070 0.93879 0.82024 -0.05730 -0.09428 0.19951 1.17430 0.81407 0.74710 0.54894 0.91018 0.94781 0.79748 0.12135 0.22105 0.26340 1.17435 0.81406 0.75091 0.53258 0.92740 0.93154 0.77720 0.14888 0.11368 0.24623 1.17430 0.81399 0.77406 0.23005 0.86100 0.80741 0.89721 0.05027 -0.01038 0.19976 1.17428 0.81412 0.74701 0.50761 0.92300 0.92062 0.81246 0.08920 0.12209 0.26345 1.17415 0.81431 0.72574 0.71376 0.88702 0.93620 0.93048 0.14880 0.24686 0.23351 0.51573 0.23014 0.52071 0.24333 0.51871 0.25539 0.51455 0.26350 0.51305 0.25285 0.51438 0.26348 0.49421 0.18952 0.49706 0.19939 -0.3925 -1.6015 0.0383 1.6494 -43.1433 -48.4236 -56.4465 4.8293 0.0557 -0.0023 6.1945 0.9142 -7.1087 4.8293 0.0557 -0.0023 -36.5697 -8.1733 0.8484 -4.0948 -9.7295 -0.1458 -2.0574 5.6571 -0.6224 0.0966 -923.1824 -411.6327 -65.4427 -0.4093 -1.0691 12.6586 -0.9843 2.7795 0.3544 -223.4643 -192.8050 -92.5545 0.8444 -2.1478 -9.6273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.0800032 AuxInfo=1/0/N:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.756717 0.000000 3.736607 4.285320 0.000000 2.417094 1.391959 2.894321 0.000000 2.435599 3.740921 1.421722 2.487034 0.000000 4.190610 3.761364 1.417484 2.465515 2.427802 0.000000 1.424271 2.439220 2.434520 1.419966 1.395216 2.766434 0.000000 3.697511 2.482068 2.476059 1.421408 2.825010 1.413135 2.407652 0.000000 4.992236 5.804329 1.519157 4.413467 2.556793 2.565394 3.831577 3.872503 0.000000 2.645511 4.592411 2.199371 3.460405 1.095479 3.436468 2.153192 3.919774 2.791069 0.000000 5.286889 4.644096 2.173592 3.448259 3.424298 1.096402 3.862780 2.166511 2.770161 4.352417 0.000000 4.587986 2.737919 3.462232 2.177611 3.921416 2.178685 3.409852 1.096484 4.743445 5.016256 2.489545 0.000000 5.189208 6.293425 2.184436 4.932034 2.860690 3.324841 4.184514 4.543564 1.106374 2.809118 3.579735 5.449474 0.000000 5.245400 6.289129 2.184545 4.927086 2.913955 3.275979 4.217212 4.504801 1.106975 2.908765 3.500830 5.393824 1.780377 0.000000 5.880876 6.297951 2.175870 4.920798 3.471617 2.669088 4.609630 4.080213 1.103816 3.857729 2.413395 4.756696 1.783842 1.783017 0.000000 2.390292 1.015671 4.846855 2.091712 4.029900 4.556673 2.636603 3.388022 6.342550 4.697400 5.514426 3.746063 6.743932 6.756731 6.958957 0.000000 3.770697 1.014481 4.907330 2.101532 4.578742 4.122037 3.362975 2.721668 6.411746 5.502093 4.836306 2.554094 6.961949 6.941581 6.767068 1.751876 0.000000 2.9626225 1.2595744 0.8887822 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 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= 2403 LenP2D= 8880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.37D-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 -425.426275504173 -425.467213163826 -0.040937659653 -425.582823037979 -0.115609874153 -425.597400985344 -0.014577947366 -425.608783533242 -0.011382547898 -425.609556754229 -0.000773220987 -425.609569636509 -0.000012882280 -425.609575978751 -0.000006342242 -425.609537893311 0.000038085440 -425.609537813235 0.000000080076 -425.609537999088 -0.000000185853 -425.609538014727 -0.000000015639 -425.609538018017 -0.000000003290 -425.609538018095 -0.000000000078 -425.609538018109 -0.000000000015 -425.609538018111 -0.000000000002 -425.609538018 16 4.240436593794e+02 -1.849369790304e+03 5.728622169917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17084368. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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. -1.54439764e-01 -6.30086908e-01 1.50606197e-02 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 -0.041103383 0.038041397 -0.000110709 0.008677352 0.006089218 -0.000111050 0.013051879 0.002038106 -0.002746590 -0.044661402 -0.012824431 0.000049086 -0.008714055 0.007611159 0.000036158 -0.003494994 -0.008886271 0.000127808 0.047556908 -0.025145096 0.000724817 0.010627034 -0.010005578 0.000697747 0.007754206 0.002765691 -0.002662437 0.001388172 0.006020328 -0.000356672 0.005196909 -0.003408115 -0.000406053 -0.004763362 -0.004820544 -0.000120179 0.002792629 0.005892571 -0.000609927 0.006827267 0.001491134 0.006171143 0.004444279 -0.004415194 -0.000641177 -0.003693481 0.001275916 -0.000020888 -0.001885960 -0.001720290 -0.000021077 0.047556908 0.013512810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.619297808498 -425.619326422311 -0.000028613814 -425.619305425593 0.000020996719 -425.619305424031 0.000000001561 -425.619305481175 -0.000000057144 -425.619305503592 -0.000000022417 -425.619305504477 -0.000000000885 -425.619305504517 -0.000000000040 -425.619305504521 -0.000000000005 -425.619305504522 -0.000000000001 -425.619305505 10 4.234865091086e+02 -1.835519755287e+03 5.663158739919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083178. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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. (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 -24.266611 -14.008224 -9.972703 -9.954091 -9.907966 -9.903928 -9.902591 -9.899679 -9.888299 -1.090751 -0.842005 -0.768183 -0.687638 -0.672510 -0.615461 -0.560259 -0.531403 -0.483408 -0.477344 -0.443230 -0.409018 -0.393477 -0.385783 -0.384393 -0.363311 -0.347322 -0.327689 -0.318611 -0.311582 -0.299796 -0.263008 -0.216609 -0.168895 -0.032141 -0.013144 0.037383 0.076416 0.107459 0.108086 0.114602 0.118184 0.147564 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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 -24.26661 -14.00822 -9.97270 -9.95409 -9.90797 -9.90393 -9.90259 -9.89968 -9.88830 -1.09075 -0.84200 -0.76818 -0.68764 -0.67251 -0.61546 -0.56026 -0.53140 -0.48341 -0.47734 -0.44323 -0.40902 -0.39348 -0.38578 -0.38439 -0.36331 -0.34732 -0.32769 -0.31861 -0.31158 -0.29980 -0.26301 -0.21661 -0.16889 -0.03214 -0.01314 0.03738 0.07642 0.10746 0.10809 0.11460 0.11818 0.14756 0.15626 0.16530 0.17807 0.18597 0.20188 0.21710 0.23912 0.25197 0.26532 0.28601 0.28938 0.30779 0.33838 0.34864 0.35377 0.36981 0.37754 0.39143 0.40511 0.40826 0.40973 0.41384 0.43011 0.43959 0.44382 0.49936 0.50971 0.53252 0.53435 0.60042 0.63163 0.64094 0.69027 0.72886 0.75081 0.80047 0.89629 0.90514 0.91320 0.91632 0.94987 0.97518 0.98153 1.02601 1.04038 1.06951 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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 1.13098 0.86135 1.02295 0.92136 1.26687 1.24877 1.40087 0.43704 0.42772 0.51381 1.15900 0.83146 0.80859 0.75121 0.94599 0.98616 1.22979 0.19406 0.20828 0.56972 1.17438 0.81413 0.75372 0.37280 0.89092 0.90237 0.78860 -0.14881 -0.25905 0.21770 1.17437 0.81413 0.76430 0.31561 0.84476 0.92918 0.80945 -0.05004 -0.09109 0.19961 1.17433 0.81409 0.74688 0.56069 0.90144 0.94418 0.79284 0.09024 0.19636 0.25985 1.17440 0.81409 0.75181 0.54343 0.91697 0.92131 0.77102 0.15519 0.12339 0.25385 1.17445 0.81395 0.77317 0.31722 0.83758 0.77533 0.89231 0.02423 -0.01445 0.21338 1.17432 0.81417 0.74582 0.51669 0.90658 0.91134 0.81354 0.07982 0.11864 0.27191 1.17420 0.81433 0.72329 0.72995 0.87170 0.93245 0.92414 0.15129 0.25458 0.23045 0.51025 0.23975 0.51659 0.25742 0.51448 0.26544 0.50872 0.26439 0.50830 0.26274 0.51130 0.26637 0.48984 0.18453 0.49505 0.19906 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 -0.231707 -0.684256 0.493222 0.289734 -0.480906 -0.425475 0.192833 -0.352833 -0.806379 0.249999 0.225993 0.220079 0.226888 0.228966 0.222327 0.325621 0.305894 0.00000 -1.40764965e-01 -7.02534029e-01 -2.57647336e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3578 -1.7857 -0.0655 1.8223 -41.9410 -48.8523 -56.8849 6.0108 0.1397 0.2956 7.2851 0.3738 -7.6588 6.0108 0.1397 0.2956 -36.6636 -7.3865 -0.6404 -2.9419 -11.0593 -0.5668 -2.1819 6.7512 -1.6277 0.2473 -942.6961 -418.9894 -67.3408 6.3147 3.0134 12.1559 -6.8396 4.8628 -9.3530 -229.7977 -202.5531 -93.5097 -1.3908 1.9639 -7.2279 0 -425.6193055 2.819E-9 9.347E-6 5.4162763,0.2778809,-5.6941572,4.4688868,0.1038783,0.2197671 C01 [X(C7H8F1N1)] -0.140765 -0.702534 -0.0257647 @ -0.000004142 -0.000007415 -0.000006095 0.000008686 -0.000010772 0.000002117 -0.000004720 0.000027860 -0.000001867 -0.000013662 0.000009362 -0.000001120 0.000012553 -0.000007927 0.000000258 -0.000016424 -0.000012003 0.000003835 -0.000013601 -0.000008935 -0.000000905 0.000031617 -0.000003732 0.000005138 0.000000968 0.000006602 -0.000006429 -0.000007311 0.000001716 -0.000004849 0.000007047 0.000003126 0.000002908 0.000003813 -0.000003455 0.000004113 -0.000002158 0.000000535 -0.000001844 -0.000013153 0.000013167 0.000000387 0.000007806 0.000012730 0.000005078 -0.000000844 -0.000010952 -0.000002091 0.000003523 -0.000009906 0.000001364 117.0800032 AuxInfo=1/0/N:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000067984 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:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28767.inp" -scrdir="/scratch/" chk=000067984-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 000067984 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| 0.000070 0.000017 0.066815 0.018427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.091380e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.0980516453 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:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.756718 0.000000 3.736608 4.285320 0.000000 2.417095 1.391959 2.894322 0.000000 2.435599 3.740921 1.421722 2.487034 0.000000 4.190610 3.761364 1.417484 2.465515 2.427801 0.000000 1.424271 2.439219 2.434521 1.419966 1.395216 2.766435 0.000000 3.697512 2.482069 2.476059 1.421408 2.825010 1.413135 2.407652 0.000000 4.992236 5.804329 1.519156 4.413467 2.556792 2.565393 3.831577 3.872503 0.000000 2.645511 4.592411 2.199372 3.460405 1.095479 3.436468 2.153192 3.919775 2.791069 0.000000 5.286889 4.644096 2.173591 3.448259 3.424297 1.096402 3.862780 2.166511 2.770160 4.352417 0.000000 4.587987 2.737920 3.462232 2.177611 3.921416 2.178685 3.409852 1.096484 4.743444 5.016256 2.489544 0.000000 5.189208 6.293426 2.184437 4.932035 2.860690 3.324841 4.184515 4.543565 1.106375 2.809118 3.579735 5.449474 0.000000 5.245400 6.289129 2.184544 4.927086 2.913955 3.275978 4.217212 4.504801 1.106974 2.908765 3.500829 5.393824 1.780377 0.000000 5.880877 6.297951 2.175869 4.920798 3.471617 2.669087 4.609630 4.080213 1.103816 3.857730 2.413394 4.756695 1.783842 1.783017 0.000000 2.390292 1.015670 4.846855 2.091712 4.029900 4.556673 2.636602 3.388022 6.342550 4.697400 5.514425 3.746063 6.743933 6.756731 6.958957 0.000000 3.770697 1.014480 4.907330 2.101531 4.578741 4.122037 3.362974 2.721668 6.411745 5.502092 4.836306 2.554093 6.961949 6.941579 6.767067 1.751876 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:9,6,8,5,3,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17FNC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s3;s1s4s5;s4s6;s3;s5;s6;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;; 2.9626222 1.2595743 0.8887821 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= 2403 LenP2D= 8880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.37D-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 -425.453014849008 -425.489104756407 -0.036089907399 -425.592788517107 -0.103683760700 -425.606703934403 -0.013915417297 -425.618427728727 -0.011723794323 -425.619327063332 -0.000899334605 -425.619353204427 -0.000026141095 -425.619361730584 -0.000008526157 -425.619362521517 -0.000000790933 -425.619296446071 0.000066075446 -425.619296492244 -0.000000046173 -425.619296497596 -0.000000005352 -425.619296512295 -0.000000014699 -425.619296513279 -0.000000000984 -425.619296513338 -0.000000000059 -425.619296513349 -0.000000000011 -425.619296513347 0.000000000003 -425.619296513 17 4.234865470785e+02 -1.835519761181e+03 5.663158659443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17083354. 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=17077797. 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= 2.68D+02 1.10D+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= 6.69D+01 1.37D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 2.71D-01 7.94D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 9.34D-05 1.22D-03. 33 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.09D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 7.93D-13 1.31D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 4.55D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.321 4.976 86.801 -0.076 -0.019 39.785 228.442 4.062 177.225 -0.101 -0.049 57.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT261.200S Thu Jun 1 17:30:44 2017 -24.26661 -14.00822 -9.97270 -9.95409 -9.90797 -9.90393 -9.90259 -9.89968 -9.88830 -1.09075 -0.84200 -0.76818 -0.68764 -0.67251 -0.61546 -0.56026 -0.53140 -0.48341 -0.47734 -0.44323 -0.40902 -0.39348 -0.38578 -0.38439 -0.36331 -0.34732 -0.32769 -0.31861 -0.31158 -0.29980 -0.26301 -0.21661 -0.16890 -0.03214 -0.01314 0.03738 0.07642 0.10746 0.10808 0.11460 0.11818 0.14756 0.15626 0.16530 0.17807 0.18597 0.20188 0.21710 0.23913 0.25197 0.26532 0.28601 0.28939 0.30779 0.33838 0.34866 0.35376 0.36982 0.37754 0.39144 0.40511 0.40825 0.40976 0.41385 0.43010 0.43958 0.44383 0.49936 0.50971 0.53253 0.53434 0.60042 0.63162 0.64094 0.69027 0.72885 0.75080 0.80046 0.89629 0.90513 0.91320 0.91632 0.94987 0.97518 0.98153 1.02601 1.04038 1.06951 1.09402 1.11671 1.17085 1.18700 1.26351 1.29066 1.41592 1.43785 1.93908 22.26690 22.52913 22.57918 22.61584 22.65756 22.68327 22.77986 31.49186 52.99729 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 -0.231706 -0.684245 0.493197 0.289728 -0.480897 -0.425472 0.192840 -0.352832 -0.806371 0.250004 0.225985 0.220084 0.226889 0.228967 0.222326 0.325618 0.305887 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 -0.231706 -0.052740 0.493197 0.289728 -0.230894 -0.199487 0.192840 -0.132749 -0.128189 0.00000 1.55871013e-01 6.99801781e-01 5.25946896e-03 1.18320790e+02 4.97649516e+00 8.68005288e+01 -7.56581244e-02 -1.90571988e-02 3.97851393e+01 -12.4024 -0.0005 -0.0004 0.0003 6.9796 12.9429 47.3107 138.0879 213.2708 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 47.0903 138.0848 213.2694 273.1854 281.7989 322.6117 350.4379 421.8555 428.4911 440.2109 479.6501 544.0378 576.6214 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