Gaussian 09 GINC-KIMIK2070 CBGUSER 000208787 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 145.04880319999995 0 1 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20218.inp" -scrdir="/scratch/" chk=000208787.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 16 14 14 14 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 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 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 4 5 5 5 6 6 6 8 8 8 9 9 9 10 7 7 8 10 13 7 10 16 9 11 12 14 15 1.3727 1.2072 1.2158 1.2027 1.485 1.4062 1.0211 1.4101 1.4603 1.0381 1.5332 1.1199 1.1163 1.108 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 7 7 10 3 3 4 5 5 5 9 9 11 1 1 1 8 8 14 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 10 16 16 4 6 6 9 11 12 11 12 12 8 14 15 14 15 15 5 6 6 117.2872 115.0266 120.0167 124.201 115.0618 119.294 129.4755 112.621 117.834 113.2242 109.0198 107.2471 109.1412 111.3448 106.6277 109.5144 106.8773 107.0334 111.4203 112.6017 109.1411 125.0942 122.8846 111.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 8 8 13 13 10 10 16 16 7 7 16 16 5 5 5 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 12 9 11 12 2 6 2 6 3 4 3 4 2 5 2 5 1 14 15 1 14 15 1 14 15 -83.1821 38.5085 153.5924 66.3661 -171.9433 -56.8595 -12.0178 173.1426 -159.9878 25.1726 -164.3201 18.4227 1.8212 -175.4361 24.3543 -160.6733 -141.2396 33.7328 -71.4453 170.5266 47.5128 166.9322 48.9041 -74.1097 49.4908 -68.5373 168.4489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2438 LenP2D= 8769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.16D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00360 0.00836 0.01055 0.01176 0.01282 0.01676 0.04374 0.05121 0.05294 0.05529 0.05994 0.09139 0.11778 0.12586 0.14554 0.15386 0.16122 0.16512 0.20422 0.21319 0.22120 0.22870 0.24360 0.24638 0.27023 0.28152 0.29161 0.31639 0.31903 0.32449 0.32822 0.33404 0.35059 0.36603 0.41633 0.44161 0.44332 0.47593 0.79871 0.97066 1.02019 RFO step: Lambda=-3.02811844D-07. 1 2 3 0.00262256 0.00000486 0.00000000 0.00000354 0.00000230 0.00000230 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 2.78481 2.36721 2.43922 2.40540 2.77661 2.61792 1.93240 2.69975 2.73681 1.93709 2.88436 2.08716 2.08981 2.08607 2.08495 2.11515 2.04936 2.09890 2.16060 1.94192 2.13530 2.22601 1.98861 2.06802 1.94581 1.87850 1.91593 1.91665 1.90945 1.89672 1.87714 1.86696 1.86236 1.94927 1.96053 1.94169 2.19125 2.17120 1.91972 -1.99562 0.10732 2.16884 0.93413 3.03706 -1.18460 0.06058 -3.03389 -2.86321 0.32551 -2.80283 0.37132 0.02516 -3.08387 0.43393 -2.75413 -2.36044 0.73468 -1.06317 -3.10656 0.98094 3.13962 1.09623 -1.09945 1.05932 -0.98406 3.10343 0.00002 0.00023 -0.00005 0.00007 -0.00001 0.00005 -0.00005 0.00017 -0.00019 -0.00001 0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00006 0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00008 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00008 0.00008 0.00003 0.00000 0.00001 0.00010 -0.00006 0.00008 -0.00020 -0.00002 0.00010 0.00003 -0.00004 0.00005 0.00001 -0.00045 0.00004 0.00017 0.00011 0.00006 -0.00001 -0.00011 0.00017 -0.00008 0.00011 0.00016 -0.00015 -0.00011 0.00006 -0.00008 0.00009 0.00013 0.00029 -0.00028 -0.00023 0.00005 -0.00018 0.00002 0.00015 0.00460 0.00463 0.00455 0.00353 0.00357 0.00348 -0.00095 -0.00098 0.00016 0.00014 -0.00046 -0.00011 0.00011 0.00046 -0.00001 0.00000 -0.00065 -0.00064 -0.00048 -0.00054 -0.00020 -0.00067 -0.00074 -0.00040 -0.00055 -0.00061 -0.00027 -0.00025 0.00021 -0.00011 0.00015 0.00004 0.00011 -0.00005 0.00052 -0.00051 0.00000 0.00022 -0.00016 0.00001 0.00006 -0.00001 -0.00004 -0.00042 0.00024 0.00011 -0.00018 0.00011 0.00014 -0.00016 0.00003 -0.00010 -0.00040 0.00023 -0.00010 0.00029 0.00007 -0.00004 -0.00016 0.00022 0.00020 -0.00029 0.00008 -0.00007 0.00009 -0.00004 0.00072 0.00028 0.00027 -0.00041 -0.00085 -0.00086 -0.00125 -0.00088 -0.00001 0.00036 0.00048 0.00042 0.00063 0.00057 -0.00128 -0.00165 -0.00139 -0.00176 -0.00175 -0.00164 -0.00167 -0.00112 -0.00102 -0.00105 -0.00133 -0.00122 -0.00125 -0.00017 0.00030 -0.00007 0.00015 0.00005 0.00020 -0.00011 0.00060 -0.00071 -0.00002 0.00032 -0.00013 -0.00003 0.00011 -0.00001 -0.00048 -0.00036 0.00042 0.00022 -0.00012 0.00011 0.00003 0.00001 -0.00005 0.00001 -0.00024 0.00009 -0.00021 0.00035 -0.00001 0.00005 -0.00003 0.00051 -0.00007 -0.00053 0.00012 -0.00024 0.00012 0.00011 0.00532 0.00492 0.00482 0.00313 0.00272 0.00262 -0.00221 -0.00186 0.00015 0.00050 0.00003 0.00032 0.00073 0.00103 -0.00129 -0.00165 -0.00204 -0.00240 -0.00223 -0.00218 -0.00187 -0.00180 -0.00175 -0.00144 -0.00188 -0.00183 -0.00152 2.78464 2.36751 2.43915 2.40555 2.77666 2.61812 1.93229 2.70035 2.73610 1.93706 2.88468 2.08703 2.08977 2.08618 2.08495 2.11467 2.04900 2.09933 2.16082 1.94179 2.13540 2.22604 1.98863 2.06797 1.94582 1.87826 1.91602 1.91644 1.90980 1.89671 1.87719 1.86693 1.86287 1.94920 1.96000 1.94182 2.19100 2.17131 1.91983 -1.99029 0.11223 2.17366 0.93725 3.03978 -1.18198 0.05837 -3.03574 -2.86306 0.32601 -2.80280 0.37164 0.02590 -3.08285 0.43264 -2.75578 -2.36249 0.73228 -1.06540 -3.10874 0.97907 3.13782 1.09448 -1.10090 1.05744 -0.98590 3.10191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000050 0.009168 0.002623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 10 7 7 8 10 13 7 10 16 9 11 12 14 15 1.4737 1.2527 1.2908 1.2729 1.4693 1.3853 1.0226 1.4286 1.4483 1.0251 1.5263 1.1045 1.1059 1.1039 1.1033 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 10 7 7 10 3 3 4 5 5 5 9 9 11 1 1 1 8 8 14 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 10 16 16 4 6 6 9 11 12 11 12 12 8 14 15 14 15 15 5 6 6 121.1892 117.4198 120.2583 123.793 111.2635 122.3436 127.541 113.9392 118.489 111.4869 107.6303 109.7746 109.8158 109.4032 108.6738 107.5521 106.9688 106.7053 111.6852 112.33 111.2508 125.5491 124.4004 109.9916 -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|-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 = -0.0001|-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 10 10 10 13 13 13 8 8 13 13 10 10 16 16 7 7 16 16 5 5 5 11 11 11 12 12 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 12 9 11 12 2 6 2 6 3 4 3 4 2 5 2 5 1 14 15 1 14 15 1 14 -114.3403 6.1487 124.2654 53.5216 174.0107 -67.8726 3.4708 -173.8289 -164.05 18.6502 -160.5902 21.2753 1.4416 -176.6928 24.8626 -157.8 -135.2435 42.0939 -60.9154 -177.9926 56.2038 179.8868 62.8095 -62.9941 60.6945 -56.3827 -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 0 145.04880319999995 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.499242 0.000000 6.899518 4.066515 0.000000 6.032184 2.811061 2.187166 0.000000 3.009188 2.320944 4.554377 4.106652 0.000000 4.909083 2.346103 2.187491 2.240172 2.374007 0.000000 5.964516 2.948255 1.215763 1.202687 3.693346 1.410063 0.000000 2.375100 2.810991 5.929749 5.130440 1.484986 3.747997 4.957794 0.000000 1.372704 3.460773 6.529102 5.402570 2.520218 4.460353 5.470459 1.533201 0.000000 3.990623 1.207208 3.551075 2.819617 1.406219 1.460314 2.536860 2.469276 3.256547 0.000000 3.320342 2.493595 6.147389 5.178237 2.131473 4.034479 5.124499 1.119859 2.175034 2.614413 0.000000 2.599632 3.796738 6.642892 6.096433 2.105778 4.465690 5.781725 1.116302 2.200625 3.337640 1.793224 0.000000 2.859161 3.196323 4.578411 4.434956 1.021138 2.549471 3.877602 2.128586 2.855569 2.111124 3.020602 2.442825 0.000000 1.998756 4.140223 7.533341 6.272256 3.474262 5.462232 6.436419 2.195242 1.107970 4.162053 2.462067 2.618237 3.889530 0.000000 2.001111 3.071850 6.028084 4.649832 2.738423 4.130222 4.907927 2.210364 1.108464 3.013353 2.643065 3.131904 3.112044 1.806017 0.000000 5.212896 3.187848 2.324765 3.134277 2.600342 1.038066 2.075073 4.075023 4.945424 2.166456 4.473392 4.567278 2.506011 5.973743 4.795851 0.000000 3.0773702 0.5577132 0.5466123 -14.08766 -14.05888 -10.06745 -9.99006 -9.96731 -1.20937 -1.12022 -1.03896 -1.02388 -0.90501 -0.87509 -0.72016 -0.66389 -0.59604 -0.56681 -0.55498 -0.53221 -0.51131 -0.47583 -0.46186 -0.45822 -0.45137 -0.41537 -0.40631 -0.39408 -0.36929 -0.31632 -0.30183 -0.30077 -0.29068 -0.27903 -0.26397 -0.25512 -0.24807 -0.10745 -0.03866 0.01264 0.04434 0.05362 0.06758 0.08944 0.09360 0.10612 0.12958 0.14453 0.16579 0.17788 0.18504 0.23216 0.23744 0.24720 0.27202 0.30006 0.30568 0.31571 0.32829 0.34028 0.35419 0.36412 0.40322 0.43133 0.45468 0.49138 0.50570 0.51070 0.54540 0.57336 0.58360 0.60401 0.63299 0.63836 0.68904 0.69999 0.72686 0.76029 0.77782 0.79440 0.80528 0.84100 0.85713 0.88031 0.89331 0.96351 0.97415 0.99782 1.01291 1.04917 1.07992 1.09154 1.11740 1.17777 1.32529 1.39670 1.60985 1.64057 1.79518 1.87960 22.32683 22.42350 22.56090 31.16666 31.40626 31.45051 41.46272 41.51066 41.58349 52.94333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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0.04700 0.00000 -0.00009 -0.00001 -0.00003 -0.00011 0.00019 -0.00003 -0.00017 -0.00001 -0.00014 0.01251 0.00036 0.00553 0.01791 0.09093 -0.04131 -0.01682 -0.07485 -0.11500 -0.16561 -0.13180 0.05729 -0.04496 0.01470 -0.00627 0.05148 -0.04062 -0.03498 0.00619 -0.05403 0.00739 0.00045 -0.05107 0.04496 -0.00873 -0.00880 0.04672 0.00047 0.03846 0.02065 0.07096 -0.12328 -0.04614 -0.02771 0.12779 0.00739 0.01715 -0.01712 -0.01446 0.03374 -0.01229 0.03064 -0.00216 0.03207 -0.03313 0.05964 -0.01598 -0.10496 -0.04613 -0.04337 -0.16174 0.01328 0.01062 0.04016 -0.01158 -0.00179 0.01645 0.06008 0.14190 0.20203 -0.06567 0.14182 -0.10829 -0.08029 -0.21282 0.03500 -0.12912 0.06056 -0.07851 -0.11518 -0.08011 -0.00957 -0.66952 0.00055 -0.00620 0.32377 0.10752 0.19517 0.12609 -0.01957 -0.52091 -0.82884 0.22969 -0.01805 -0.16048 0.09292 -0.56081 0.02757 0.13656 0.11165 0.18046 -0.02536 0.00949 0.00250 0.00569 0.00485 -0.00949 0.00753 0.00534 0.00338 0.01067 0.00026 -0.00005 -0.00002 0.00050 0.00039 0.00028 -0.00016 -0.00046 -0.00038 0.00032 0.00027 -0.00265 -0.00072 -0.00746 -0.00268 0.01049 0.01582 -0.01117 -0.01902 -0.04776 -0.06926 -0.06946 0.02961 0.00417 0.01252 -0.00960 0.09843 -0.05306 -0.02322 -0.00211 -0.04659 0.01227 -0.01413 -0.06424 0.05561 -0.01400 -0.01793 0.04715 0.01055 0.02993 0.09214 0.33371 -1.04681 -0.05286 -0.62682 1.41139 0.41112 0.18121 -0.04995 -0.30277 0.35919 -0.25447 0.16582 -0.15855 0.20788 0.34723 -0.34487 -0.60965 -0.45991 0.49314 -0.42726 -0.48204 -0.07955 0.34718 -0.03031 0.40871 -0.00684 0.20172 0.08683 -0.20280 0.14003 -0.26889 0.75037 -0.13554 -0.19462 0.20589 -0.21092 1.19149 -0.39105 0.24457 0.19393 -0.55532 -0.47561 2.78425 -0.35370 -0.34903 -0.50050 -0.03193 0.14713 0.01625 0.07294 0.07717 -0.63555 0.12295 0.09676 -0.13835 -0.40918 0.46525 0.09456 -0.33756 -0.44252 0.48430 0.01430 0.01132 -0.02143 -0.00168 -0.01197 0.02225 0.01233 -0.02605 -0.03062 0.06339 0.00550 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13092 0.86144 1.01758 0.91880 1.38473 1.15228 1.40855 0.47822 0.35689 0.49738 1.13246 0.85920 0.97691 0.82887 1.30046 1.06049 1.04976 0.41927 0.19920 0.35692 1.13260 0.85892 0.98457 0.88942 1.06280 1.07590 1.21608 0.25910 0.32004 0.38726 1.13261 0.85886 0.98973 0.88242 1.34872 1.01134 0.99299 0.39659 0.25538 0.24978 1.15921 0.83117 0.82709 0.72111 0.93692 0.97226 1.18547 0.11831 0.14846 0.48419 1.15925 0.83100 0.83246 0.74160 0.92704 1.06783 1.07637 0.14747 0.30151 0.32370 1.15952 0.83074 0.91916 0.42709 0.97328 1.00855 0.99811 0.17679 0.16793 0.17919 1.17432 0.81431 0.73463 0.63349 0.79741 0.93215 0.90661 0.08444 0.20905 0.10732 1.17444 0.81421 0.76751 0.55587 0.94914 0.69266 0.92786 0.16294 0.03813 0.10255 1.17446 0.81448 0.79734 0.11761 0.84580 0.86633 0.79537 0.05583 0.05176 0.14658 0.49877 0.25292 0.50576 0.24768 0.49278 0.19393 0.51399 0.28655 0.51215 0.26696 0.47663 0.17904 -3.9205 -1.8871 -2.6568 5.0980 -66.4990 -59.2888 -56.5952 -6.0899 -0.4594 2.2462 -5.7047 1.5055 4.1991 -6.0899 -0.4594 2.2462 -25.7511 -11.3251 1.5246 3.8815 33.0961 -17.9351 3.7256 -2.0719 -4.9392 -7.3341 -2034.1298 -240.6868 -222.8244 -17.8044 -4.0232 21.9259 6.0166 -32.6590 -0.4646 -365.5978 -345.0683 -71.9089 12.9137 -5.5458 -3.5345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04880319999995 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.851648 0.000000 7.060886 4.167345 0.000000 6.455695 2.889873 2.299698 0.000000 2.875870 2.346546 4.596279 4.108984 0.000000 4.928403 2.390941 2.281153 2.322942 2.321312 0.000000 6.155315 2.992838 1.290781 1.272881 3.653215 1.428645 0.000000 2.420336 2.885187 5.995085 5.246415 1.469318 3.716273 4.980153 0.000000 1.473658 3.888664 6.880189 5.913721 2.476193 4.648455 5.810034 1.526337 0.000000 4.136349 1.252676 3.622833 2.874679 1.385342 1.448259 2.537729 2.487229 3.514055 0.000000 3.387263 2.409117 6.136463 5.124759 2.088489 3.937782 5.039394 1.104475 2.166227 2.527577 0.000000 2.663525 3.695532 6.544489 6.091483 2.116915 4.305846 5.661933 1.105878 2.161987 3.230223 1.795822 0.000000 2.596124 3.234399 4.585634 4.424001 1.022584 2.468626 3.810765 2.142055 2.748582 2.095836 3.001134 2.559608 0.000000 2.083224 4.635161 7.915096 6.874458 3.440574 5.663611 6.824504 2.189405 1.103903 4.440634 2.547093 2.500588 3.773991 0.000000 2.079348 3.712343 6.661066 5.417628 2.743614 4.551142 5.514860 2.196966 1.103311 3.458250 2.557406 3.099461 3.031554 1.821754 0.000000 5.092371 3.225417 2.335114 3.177151 2.621817 1.025062 2.038129 4.042608 5.041260 2.176389 4.427026 4.403068 2.499606 6.050256 5.115198 0.000000 3.1025786 0.5310244 0.4981302 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2418 LenP2D= 8660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.24D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -606.528164501201 -606.161829144006 0.366335357195 -606.672534322717 -0.510705178711 -606.667042988532 0.005491334186 -606.850966702251 -0.183923713720 -606.863606675889 -0.012639973637 -606.883588727663 -0.019982051775 -606.886005632525 -0.002416904862 -606.886129916304 -0.000124283779 -606.886136002960 -0.000006086656 -606.886169679145 -0.000033676185 -606.886167577002 0.000002102142 -606.886169798661 -0.000002221658 -606.886169861186 -0.000000062525 -606.886169882587 -0.000000021401 -606.886169885005 -0.000000002418 -606.886169885131 -0.000000000126 -606.886169885142 -0.000000000011 -606.886169885151 -0.000000000009 -606.886169885 19 6.051583977377e+02 -2.519713673861e+03 7.614670761093e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21023824. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54243331e+00 -7.42459547e-01 -1.04525586e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 8 7 7 7 6 6 6 1 1 1 1 1 1 -0.019668269 -0.061254539 0.010687713 -0.001606339 0.065889220 0.014181399 0.084434648 -0.052417245 -0.024359296 -0.004164002 0.070710552 0.075537815 0.000013843 0.006690623 0.009624261 -0.039937794 -0.012635487 -0.025771619 -0.052519011 -0.017518947 -0.038486206 0.001866708 0.009295839 -0.013918221 0.013129720 0.048341271 -0.005802389 0.003579329 -0.063246795 -0.015656330 0.001948074 -0.009781558 0.003732642 0.000994030 0.002259562 0.007859702 0.003209433 -0.002358491 0.000108941 0.002632286 0.003877246 -0.002959960 0.001882755 0.004513249 -0.004505044 0.004204589 0.007635500 0.009726590 0.084434648 0.030489619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.911413207718 -606.911564502305 -0.000151294586 -606.911540785975 0.000023716329 -606.911566476878 -0.000025690903 -606.911568137841 -0.000001660962 -606.911533073128 0.000035064712 -606.911531656961 0.000001416167 -606.911533211584 -0.000001554623 -606.911533215953 -0.000000004369 -606.911533253765 -0.000000037812 -606.911533260152 -0.000000006387 -606.911533260191 -0.000000000039 -606.911533260202 -0.000000000011 -606.911533260207 -0.000000000005 -606.911533260 14 6.044395545588e+02 -2.495583666070e+03 7.499727668756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21022186. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.268417 -18.818217 -18.814099 -18.774293 -14.255284 -14.100574 -14.066060 -10.072624 -9.999177 -9.972601 -1.146009 -1.084953 -1.002892 -0.983567 -0.905366 -0.879575 -0.734373 -0.668707 -0.603034 -0.579616 -0.560675 -0.511629 -0.498466 -0.479508 -0.458395 -0.452662 -0.441471 -0.413766 -0.402442 -0.389284 -0.376705 -0.317215 -0.310010 -0.294807 -0.282548 -0.279103 -0.259677 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13101 0.86141 1.01978 0.93569 1.39982 1.09291 1.41363 0.50517 0.37507 0.51556 1.13255 0.85914 0.98016 0.85012 1.29859 1.02716 1.04747 0.43639 0.21174 0.37724 1.13278 0.85880 0.99426 0.91700 1.07437 1.05209 1.15865 0.30197 0.32883 0.39361 1.13279 0.85874 0.99936 0.91219 1.35273 0.96231 0.96987 0.42050 0.25408 0.28295 1.15913 0.83125 0.82346 0.70209 0.94682 0.98892 1.18245 0.09600 0.16961 0.47730 1.15928 0.83099 0.83611 0.73413 0.89654 1.04196 1.12334 0.11734 0.25017 0.37079 1.15971 0.83067 0.91442 0.52060 0.93710 0.97993 0.97871 0.16741 0.15042 0.20238 1.17427 0.81432 0.73612 0.61884 0.80302 0.93729 0.91818 0.05029 0.19030 0.12012 1.17454 0.81417 0.76661 0.58926 0.95418 0.62641 0.94815 0.15022 0.03841 0.12881 1.17449 0.81454 0.79673 0.11662 0.84165 0.86019 0.79076 0.06411 0.04304 0.15623 0.50158 0.24045 0.51026 0.24042 0.48756 0.18466 0.51272 0.27414 0.51181 0.26228 0.48142 0.17333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O O N N N C C C H H H H H H -0.250051 -0.220544 -0.212356 -0.145505 -0.377036 -0.360657 0.158641 -0.362744 -0.190749 0.341640 0.257978 0.249316 0.327776 0.213139 0.225903 0.345249 0.00000 -1.96662877e+00 -6.58798388e-01 -7.97631122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9987 -1.6745 -2.0274 5.6481 -68.1267 -61.0709 -55.8298 -8.5461 -0.2712 2.2848 -6.4509 0.6049 5.8460 -8.5461 -0.2712 2.2848 -49.5984 -10.3123 8.9008 0.9459 40.3721 -10.0773 -0.1217 -1.1624 0.2605 -6.7756 -2191.1752 -286.5155 -164.4933 -51.3900 14.3488 9.3468 12.3691 -6.7591 6.5440 -416.3786 -359.3224 -73.2815 6.9844 2.6905 -3.4501 0 -606.9115333 2.597E-9 8.698E-5 -4.796108,0.4497292,4.3463787,-6.353836,-0.2016295,1.6987079 C01 [X(C3H6F1N3O3)] -1.9666288 -0.6587984 -0.7976311 @ -0.000019203 -0.000021758 -0.000030208 0.000023125 0.000227161 -0.000018524 -0.000026093 0.000036637 0.000023453 0.000000783 0.000041203 0.000063714 0.000064196 -0.000053386 -0.000014037 -0.000291897 0.000124701 -0.000062438 0.000192876 -0.000054774 -0.000058704 -0.000007251 -0.000001397 -0.000030169 -0.000026982 -0.000035752 0.000119868 0.000127510 -0.000307357 0.000053625 0.000015071 -0.000037010 0.000014714 -0.000001700 0.000016164 -0.000005066 -0.000065552 0.000045385 -0.000035903 -0.000026267 0.000002946 -0.000010060 0.000046382 0.000016021 -0.000028833 -0.000004998 0.000001216 0.000018569 145.04880319999995 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000208787 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H6FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.04880319999995 0 1 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20841.inp" -scrdir="/scratch/" chk=000208787-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 16 14 14 14 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 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 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| 0.000313 0.000088 0.025567 0.009451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.2598009156 112 264 112 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04880319999995 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.851648 0.000000 7.060886 4.167346 0.000000 6.455695 2.889873 2.299699 0.000000 2.875871 2.346546 4.596279 4.108983 0.000000 4.928403 2.390941 2.281154 2.322942 2.321312 0.000000 6.155315 2.992838 1.290781 1.272882 3.653215 1.428644 0.000000 2.420337 2.885187 5.995086 5.246415 1.469319 3.716274 4.980153 0.000000 1.473658 3.888664 6.880189 5.913721 2.476193 4.648455 5.810034 1.526337 0.000000 4.136349 1.252676 3.622833 2.874678 1.385342 1.448259 2.537729 2.487230 3.514055 0.000000 3.387263 2.409117 6.136462 5.124758 2.088488 3.937782 5.039393 1.104474 2.166227 2.527577 0.000000 2.663525 3.695532 6.544489 6.091482 2.116915 4.305845 5.661933 1.105877 2.161987 3.230223 1.795821 0.000000 2.596124 3.234399 4.585634 4.424000 1.022584 2.468626 3.810764 2.142055 2.748582 2.095836 3.001133 2.559608 0.000000 2.083224 4.635161 7.915096 6.874458 3.440574 5.663611 6.824504 2.189404 1.103903 4.440634 2.547093 2.500588 3.773991 0.000000 2.079349 3.712343 6.661066 5.417628 2.743614 4.551142 5.514860 2.196965 1.103310 3.458250 2.557406 3.099461 3.031554 1.821754 0.000000 5.092371 3.225417 2.335115 3.177151 2.621817 1.025063 2.038129 4.042609 5.041260 2.176388 4.427025 4.403067 2.499606 6.050256 5.115198 0.000000 C3H6FN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.04880319999995 AuxInfo=1/0/N:9,8,10,1,5,6,7,2,3,4/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16FO1O1O1NNNCCC3HHHHHH/rB:;;;;;s3s4s6;s5;s1s8;s2s5s6;s8;s8;s5;s9;s9;s6;/rC:;;;;;;;;;;;;;;;; 3.1025778 0.5310244 0.4981302 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= 2628 NPrTT= 13758 LenC2= 2418 LenP2D= 8660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.24D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -606.513981070184 -606.526212752462 -0.012231682278 -606.498396849367 0.027815903095 -605.613041683140 0.885355166228 -605.613040720720 0.000000962420 -604.554042046491 1.058998674228 -605.428111624583 -0.874069578091 -601.967895292563 3.460216332020 -606.754572382563 -4.786677090000 -606.734072445578 0.020499936985 -606.590535909946 0.143536535633 -606.903598282658 -0.313062372713 -606.910700935084 -0.007102652426 -606.911417372073 -0.000716436989 -606.911539913912 -0.000122541839 -606.911543681604 -0.000003767691 -606.911543999694 -0.000000318090 -606.911544095419 -0.000000095725 -606.911544097082 -0.000000001663 -606.911544097561 -0.000000000479 -606.911544097630 -0.000000000069 -606.911544097646 -0.000000000016 -606.911544098 22 6.044395425082e+02 -2.495583652218e+03 7.499727646965e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21022370. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21010733. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.58D-15 1.96D-09 XBig12= 1.65D+02 7.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.58D-15 1.96D-09 XBig12= 1.24D+02 2.57D+00. 48 vectors produced by pass 2 Test12= 5.58D-15 1.96D-09 XBig12= 5.85D-01 9.55D-02. 48 vectors produced by pass 3 Test12= 5.58D-15 1.96D-09 XBig12= 4.04D-04 2.09D-03. 38 vectors produced by pass 4 Test12= 5.58D-15 1.96D-09 XBig12= 1.02D-07 4.10D-05. 4 vectors produced by pass 5 Test12= 5.58D-15 1.96D-09 XBig12= 8.26D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 5.58D-15 1.96D-09 XBig12= 1.03D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 236 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.296 -4.872 63.630 4.559 8.845 48.631 158.220 -10.764 157.106 4.009 44.771 95.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.600S Thu Nov 9 16:17:02 2017 -24.26842 -18.81822 -18.81410 -18.77430 -14.25528 -14.10057 -14.06606 -10.07262 -9.99918 -9.97260 -1.14601 -1.08495 -1.00289 -0.98357 -0.90537 -0.87957 -0.73438 -0.66871 -0.60303 -0.57961 -0.56067 -0.51163 -0.49847 -0.47951 -0.45840 -0.45266 -0.44147 -0.41377 -0.40244 -0.38928 -0.37671 -0.31721 -0.31001 -0.29481 -0.28255 -0.27910 -0.25968 -0.25148 -0.25001 -0.12833 -0.04959 -0.00482 0.00926 0.03867 0.06424 0.08107 0.08877 0.09879 0.11953 0.13371 0.13923 0.16399 0.16898 0.20772 0.21878 0.23850 0.26155 0.26405 0.29316 0.30175 0.32271 0.32832 0.34524 0.36555 0.39106 0.43775 0.45116 0.46816 0.50150 0.51053 0.53229 0.56479 0.57634 0.59773 0.63461 0.64589 0.68739 0.70013 0.73098 0.75758 0.77534 0.79749 0.81863 0.83698 0.85889 0.88600 0.90182 0.93447 0.96053 0.99633 1.02664 1.03207 1.08106 1.09088 1.11515 1.17031 1.31227 1.35969 1.57407 1.62596 1.75962 1.80895 22.31143 22.41963 22.55545 31.16915 31.39400 31.43474 41.43599 41.50369 41.55212 52.91164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O O N N N C C C H H H H H H -0.250040 -0.220544 -0.212365 -0.145500 -0.376986 -0.360639 0.158631 -0.362762 -0.190823 0.341635 0.257986 0.249324 0.327758 0.213154 0.225927 0.345243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O O O N N N C C C -0.250040 -0.220544 -0.212365 -0.145500 -0.049228 -0.015396 0.158631 0.144549 0.248258 0.341635 0.00000 -1.96298131e+00 -5.89201108e-01 -8.58888210e-01 9.82956015e+01 -4.87224071e+00 6.36296891e+01 4.55881401e+00 8.84533155e+00 4.86308159e+01 -6.6210 -0.0011 -0.0011 -0.0002 2.4730 10.2726 27.4066 50.7173 56.4654 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 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 27.3622 50.6990 56.4618 90.9410 120.7329 187.3613 258.6681 287.4641 381.2005 421.9512 484.3108 507.4854 590.8763 645.4423 666.4578 681.4893 744.7320 842.2416 876.7805 916.8547 992.3220 1023.6283 1091.5716 1106.6388 1152.7559 1187.6170 1210.3121 1256.4627 1308.2336 1363.3967 1374.8432 1444.2042 1461.1150 1478.0159 1505.7156 1672.5169 3010.9742 3030.8244 3082.5919 3111.9212 3519.7577 3544.9138 7.0975 8.6334 10.1955 4.7246 4.7557 6.0929 8.2584 3.6625 3.0085 11.0058 1.1786 2.3947 1.3231 9.4283 5.8851 8.9438 4.0414 3.5822 3.0269 6.5977 3.3111 2.9483 2.0941 2.9166 5.0108 1.2533 2.0490 1.2728 2.2184 1.2552 1.3383 1.0877 1.0922 1.7526 3.0543 9.3137 1.0624 1.0571 1.1002 1.1121 1.0786 1.0777 0.0031 0.0131 0.0191 0.0230 0.0408 0.1260 0.3256 0.1783 0.2576 1.1545 0.1629 0.3634 0.2722 2.3142 1.5401 2.4473 1.3206 1.4972 1.3710 3.2677 1.9210 1.8201 1.4701 2.1044 3.9231 1.0415 1.7685 1.1839 2.2370 1.3747 1.4904 1.3366 1.3739 2.2557 4.0799 15.3501 5.6750 5.7212 6.1596 6.3452 7.8732 7.9794 9.0221 4.8851 1.2257 9.3392 5.1973 4.1511 10.1480 0.6075 12.6425 3.7547 134.3377 7.3902 134.2704 7.6725 17.5522 28.7819 4.0771 36.7811 11.6544 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