Gaussian 09 GINC-KIMIK2063 CBGUSER 000044977 EM64L-G09RevD.01 10-May-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 190.51650319999993 0 1 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29765.inp" -scrdir="/scratch/" chk=000044977.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 000044977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 19 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 0 2 2 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 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 R18 R19 1 2 3 3 4 5 6 6 6 8 8 8 9 9 10 10 10 12 12 9 12 10 11 11 7 7 8 11 9 13 14 15 16 12 17 18 19 20 1.7809 1.3613 1.4324 1.3721 1.2298 1.2358 1.4887 1.4549 1.3953 1.5195 1.0962 1.0974 1.0943 1.0947 1.5123 1.0952 1.0955 1.093 1.0936 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 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 A28 A29 A30 A31 A32 10 7 7 8 5 6 6 6 9 9 13 1 1 1 8 8 15 3 3 3 12 12 17 3 3 4 2 2 2 10 10 19 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 8 11 11 6 9 13 14 13 14 14 8 15 16 15 16 16 12 17 18 17 18 18 4 6 6 10 19 20 19 20 20 116.0545 119.2826 118.5864 122.131 113.4882 112.5835 109.8881 107.7471 111.462 108.8227 106.0508 111.3288 107.5486 107.6806 111.1488 111.1091 107.8505 108.7938 109.6253 108.776 110.0326 109.5966 109.9892 123.1377 112.7161 124.1462 108.6138 108.2386 107.2325 111.5534 111.3945 109.655 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 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 D35 11 11 11 10 10 8 11 7 7 7 11 11 11 7 7 8 8 6 6 6 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 17 18 4 6 5 5 9 13 14 9 13 14 3 4 3 4 1 15 16 1 15 16 1 15 16 2 19 20 2 19 20 2 19 20 -179.998 59.6367 -60.6647 -0.0004 179.9449 -0.041 179.9989 -89.9548 34.9257 150.0446 90.0038 -145.1156 -29.9968 0.0086 179.9533 -179.9503 -0.0056 -179.8009 60.3241 -59.7855 56.1845 -63.6905 176.1999 -60.4236 179.7014 59.5917 61.366 -179.4174 -56.5186 -178.5207 -59.3041 63.5948 -57.4538 61.7628 -175.3384 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3812 LenP2D= 12859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00167 0.00485 0.00522 0.01105 0.01236 0.02026 0.02899 0.04546 0.04576 0.05113 0.05426 0.05804 0.05939 0.06010 0.06161 0.06699 0.09374 0.11335 0.12674 0.12993 0.15376 0.15769 0.16016 0.16088 0.18352 0.20437 0.21885 0.22192 0.22942 0.23211 0.25005 0.25378 0.26180 0.26518 0.29281 0.30694 0.32398 0.33968 0.34121 0.34164 0.34230 0.34344 0.34392 0.34570 0.34994 0.37403 0.39938 0.45560 0.47630 0.52160 0.54795 0.87088 0.90102 RFO step: Lambda=-2.27659454D-08. 1 2 3 0.00170000 0.00000150 0.00000000 0.00000122 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A28 A29 A30 A31 A32 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 D35 3.55817 2.75930 2.81373 2.61161 2.36506 2.39392 2.72763 2.80226 2.68733 2.90562 2.08497 2.08068 2.07740 2.07631 2.87020 2.08545 2.08547 2.09006 2.08575 2.03028 2.13697 2.06195 2.08403 1.97020 1.93863 1.86740 1.89385 1.92270 1.92101 1.91937 1.88704 1.85107 1.85148 1.96343 1.95532 1.94773 1.89877 1.84225 1.91377 1.92766 1.94916 1.92893 2.20469 1.95013 2.12820 1.90760 1.87598 1.87154 1.92559 1.94617 1.93467 -1.97490 2.23941 0.16140 -0.13153 3.02991 0.00749 -3.11074 -1.68943 0.40964 2.47989 1.42852 -2.75560 -0.68535 -0.10342 3.05702 3.06081 -0.06194 3.12136 1.08320 -1.12779 1.05540 -0.98276 3.08943 -1.06400 -3.10216 0.97004 1.27177 -2.95222 -0.79436 -2.99709 -0.93789 1.21997 -0.84299 1.21621 -2.90912 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00005 -0.00012 0.00003 0.00000 0.00006 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00018 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00008 -0.00007 -0.00003 -0.00001 0.00006 -0.00002 0.00006 0.00002 -0.00006 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00011 0.00005 0.00001 0.00008 0.00002 -0.00009 0.00009 0.00003 0.00001 -0.00003 -0.00008 -0.00001 0.00043 0.00054 0.00051 0.00040 0.00023 0.00006 0.00002 0.00063 0.00061 0.00070 0.00066 0.00065 0.00073 0.00036 0.00020 0.00033 0.00017 -0.00010 -0.00012 -0.00008 -0.00015 -0.00017 -0.00013 -0.00020 -0.00022 -0.00019 0.00066 0.00074 0.00065 0.00063 0.00071 0.00062 0.00060 0.00068 0.00059 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00009 0.00001 0.00006 0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00004 -0.00001 0.00006 -0.00004 0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00006 0.00001 -0.00007 0.00010 -0.00005 -0.00003 0.00003 -0.00001 -0.00004 -0.00003 -0.00004 0.00007 0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00010 0.00004 0.00013 -0.00004 -0.00006 0.00006 -0.00012 0.00099 0.00096 0.00095 0.00117 0.00114 0.00113 0.00062 0.00059 0.00045 0.00042 0.00014 0.00012 0.00017 0.00014 0.00012 0.00016 0.00017 0.00015 0.00019 0.00019 0.00021 0.00018 0.00020 0.00022 0.00019 0.00016 0.00018 0.00016 -0.00008 -0.00002 -0.00005 -0.00016 0.00004 0.00003 -0.00004 -0.00003 0.00011 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00010 -0.00005 0.00001 0.00005 -0.00007 -0.00002 0.00009 -0.00007 -0.00007 0.00002 0.00005 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00007 0.00012 -0.00003 -0.00001 -0.00008 0.00004 -0.00002 0.00005 -0.00002 -0.00003 0.00015 0.00002 -0.00002 -0.00002 -0.00008 -0.00003 0.00053 0.00059 0.00064 0.00037 0.00017 0.00012 -0.00010 0.00162 0.00157 0.00164 0.00183 0.00179 0.00186 0.00098 0.00079 0.00078 0.00059 0.00005 0.00001 0.00009 -0.00001 -0.00005 0.00003 -0.00003 -0.00007 0.00000 0.00085 0.00094 0.00083 0.00083 0.00093 0.00081 0.00076 0.00086 0.00075 3.55809 2.75929 2.81368 2.61145 2.36510 2.39395 2.72759 2.80223 2.68744 2.90567 2.08496 2.08066 2.07740 2.07632 2.87021 2.08546 2.08548 2.09007 2.08577 2.03038 2.13691 2.06196 2.08408 1.97013 1.93861 1.86749 1.89378 1.92263 1.92103 1.91942 1.88707 1.85109 1.85149 1.96342 1.95534 1.94766 1.89889 1.84222 1.91376 1.92758 1.94920 1.92891 2.20474 1.95011 2.12817 1.90775 1.87600 1.87151 1.92556 1.94609 1.93463 -1.97437 2.24000 0.16204 -0.13117 3.03008 0.00761 -3.11084 -1.68781 0.41121 2.48154 1.43035 -2.75382 -0.68349 -0.10244 3.05781 3.06158 -0.06135 3.12141 1.08321 -1.12771 1.05539 -0.98281 3.08946 -1.06403 -3.10223 0.97004 1.27261 -2.95128 -0.79353 -2.99626 -0.93696 1.22078 -0.84223 1.21707 -2.90837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.006763 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.454998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 5 6 6 6 8 8 8 9 9 10 10 10 12 12 9 12 10 11 11 7 7 8 11 9 13 14 15 16 12 17 18 19 20 1.8829 1.4602 1.489 1.382 1.2515 1.2668 1.4434 1.4829 1.4221 1.5376 1.1033 1.101 1.0993 1.0987 1.5188 1.1036 1.1036 1.106 1.1037 -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 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 A28 A29 A30 A31 A32 10 7 7 8 5 6 6 6 9 9 13 1 1 1 8 8 15 3 3 3 12 12 17 3 3 4 2 2 2 10 10 19 3 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 8 11 11 6 9 13 14 13 14 14 8 15 16 15 16 16 12 17 18 17 18 18 4 6 6 10 19 20 19 20 20 116.3263 122.4392 118.1412 119.4063 112.8844 111.0751 106.994 108.5097 110.1627 110.0657 109.9718 108.1193 106.0584 106.0822 112.496 112.0314 111.5967 108.7917 105.5533 109.6512 110.4468 111.6787 110.5198 126.3193 111.7341 121.9366 109.2973 107.4857 107.2311 110.3281 111.5071 110.8482 -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 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 11 11 11 10 10 8 11 7 7 7 11 11 11 7 7 8 8 6 6 6 13 13 13 14 14 14 3 3 3 17 17 17 18 18 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 11 11 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 18 4 6 5 5 9 13 14 9 13 14 3 4 3 4 1 15 16 1 15 16 1 15 16 2 19 20 2 19 20 2 19 -113.1532 128.309 9.2476 -7.5362 173.6011 0.4292 -178.2324 -96.7971 23.4704 142.0873 81.8481 -157.8844 -39.2674 -5.9253 175.1544 175.3713 -3.5489 178.8407 62.0627 -64.6178 60.47 -56.308 177.0115 -60.9625 -177.7405 55.579 72.8668 -169.1498 -45.5136 -171.7204 -53.7371 69.8991 -48.2998 69.6835 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.51650319999993 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22406 0.97373 1.01210 1.08413 0.91966 1.78417 1.80170 1.80262 0.22858 0.22742 0.22739 0.69016 0.91015 0.92100 0.55324 0.92224 0.96188 1.13092 0.86143 1.01871 0.91777 1.42040 1.34708 1.17986 0.50017 0.45135 0.36398 1.13228 0.85938 0.94734 0.87093 0.97484 1.20595 1.27955 0.13383 0.36924 0.45298 1.13249 0.85919 0.97467 0.84620 1.29912 1.05121 1.04618 0.43004 0.21231 0.38432 1.13270 0.85887 0.99459 0.91384 1.14584 1.19648 0.97003 0.26580 0.34243 0.34890 1.15940 0.83073 0.84460 0.72619 0.96651 0.92666 1.12784 0.11045 0.07436 0.42808 1.16073 0.82928 0.98737 0.87292 1.07337 0.80665 0.74197 0.11375 0.07143 0.21071 1.17423 0.81428 0.73373 0.60817 0.77558 0.98139 0.91753 0.06888 0.18023 0.10755 1.17430 0.81418 0.73238 0.75129 0.76302 0.97368 0.92148 0.06442 0.27468 0.14022 1.17431 0.81420 0.75299 0.57676 0.77015 0.86607 0.99629 0.01662 0.08788 0.20641 1.17441 0.81437 0.80327 0.10058 0.83793 0.87428 0.79828 0.05002 0.06890 0.14801 1.17436 0.81415 0.76414 0.56381 0.94801 0.90577 0.74589 0.11419 0.12347 0.05964 0.50699 0.21876 0.50722 0.21927 0.51208 0.20594 0.51174 0.20201 0.51357 0.26400 0.51378 0.24002 0.51870 0.28503 0.51772 0.27253 2.3286 -1.6519 -1.5324 3.2403 -75.3225 -86.4390 -73.8967 -7.2517 -5.5320 -1.8312 3.2303 -7.8863 4.6560 -7.2517 -5.5320 -1.8312 186.1663 24.5252 -14.4423 44.5800 -7.3740 -38.5141 24.0872 8.9824 -0.3258 -6.9687 -3643.3757 -704.1277 -221.2693 -198.0922 24.1522 -61.0103 9.1120 68.1230 13.1626 -714.8947 -655.7407 -135.4521 -3.0437 23.1769 -36.4398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.51650319999993 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.199846 0.000000 6.215252 2.982801 0.000000 4.741785 3.642299 2.350563 0.000000 4.815003 5.907863 3.881109 4.595430 0.000000 4.138217 4.441441 2.321152 2.339140 2.260601 0.000000 5.056684 4.798131 2.617963 3.617531 1.266809 1.443398 0.000000 2.776733 5.509560 3.702534 2.822513 2.732773 1.482891 2.564879 0.000000 1.882902 5.435665 4.456432 3.308121 3.503401 2.490569 3.442738 1.537589 0.000000 7.260740 2.429972 1.488963 2.806786 5.358319 3.691773 4.093497 4.944305 5.535173 0.000000 4.922837 3.453188 1.382006 1.251535 3.557426 1.422075 2.458030 2.508403 3.250246 2.439694 0.000000 7.897119 1.460161 2.445586 3.832677 5.882250 4.501041 4.667483 5.787208 6.082819 1.518845 3.422912 0.000000 2.952187 6.398293 4.381407 3.850191 2.304135 2.091088 2.625571 1.103318 2.179675 5.742205 3.367206 6.583652 0.000000 2.954662 5.833149 3.944113 2.568181 3.672718 2.109015 3.372795 1.101048 2.176738 5.009144 2.650730 6.047465 1.805401 0.000000 2.428774 5.473741 4.704741 4.025593 3.184152 2.799396 3.320323 2.205932 1.099310 5.848388 3.713720 6.177537 2.530967 3.107591 0.000000 2.428730 4.807667 4.300354 2.816020 4.285347 2.812282 3.942005 2.199736 1.098735 5.129521 3.075869 5.606468 3.105800 2.516622 1.817925 0.000000 8.080247 3.389123 2.077514 3.588350 5.813221 4.319557 4.562490 5.607557 6.393237 1.103572 3.169635 2.166991 6.301225 5.602156 6.727786 6.075535 0.000000 6.996624 2.621850 2.130751 2.318827 5.864205 3.897167 4.636311 4.908732 5.404049 1.103584 2.487744 2.182464 5.827667 4.779672 5.881474 4.841336 1.813720 0.000000 8.863516 2.079861 3.407563 4.616902 6.969427 5.544550 5.744452 6.801736 7.086002 2.167328 4.377220 1.106014 7.628064 6.974725 7.221884 6.530944 2.472619 2.593889 0.000000 8.157169 2.074875 2.605351 4.451404 5.530544 4.563080 4.381783 5.950659 6.287793 2.180436 3.757082 1.103731 6.609626 6.368887 6.218699 5.968291 2.593339 3.096775 1.819449 0.000000 1.2093470 0.3572566 0.3131429 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3845 LenP2D= 12983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1089.26008947756 -1089.20692375360 0.053165723962 -1089.12495310264 0.081970650959 -1089.00190480801 0.123048294634 -1089.48778879406 -0.485883986054 -1089.44988256754 0.037906226524 -1089.50410422138 -0.054221653843 -1089.51128878608 -0.007184564700 -1089.51135221485 -0.000063428769 -1089.51138763853 -0.000035423680 -1089.51138919824 -0.000001559709 -1089.51141126307 -0.000022064837 -1089.51140986783 0.000001395241 -1089.51141150654 -0.000001638707 -1089.51141146736 0.000000039183 -1089.51141153977 -0.000000072414 -1089.51141155848 -0.000000018709 -1089.51141155883 -0.000000000346 -1089.51141155883 -0.000000000004 -1089.51141155884 -0.000000000012 -1089.51141156 20 1.086356668721e+03 -4.179156436112e+03 1.199844922775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16139827e-01 -6.49903418e-01 -6.02900754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 9 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.033509519 -0.010116533 -0.006182965 0.000643123 0.033235776 0.062195302 -0.012202470 0.029492373 -0.001597706 -0.011122886 -0.036258856 -0.003686534 -0.022807821 0.011168675 -0.000448685 -0.007399863 0.025228130 0.002593995 0.028895688 -0.016488243 0.000021324 -0.003598736 -0.015697313 -0.013715705 0.027800233 0.011099423 0.016204805 0.017375024 -0.016789895 -0.001431403 0.012654675 0.017354121 0.002863933 -0.004573841 -0.015617955 -0.042368383 -0.001001455 0.008037811 0.001141083 0.000649541 -0.004711943 -0.001921958 -0.000575036 0.004752952 0.001833204 0.002652685 -0.004104688 0.000190408 0.000596391 -0.007215774 -0.004518156 -0.000115962 -0.007063327 0.002929200 0.005198518 -0.009518431 -0.004086259 0.000441710 0.003213699 -0.010015501 0.062195302 0.016533412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.52858145692 -1089.52862772563 -0.000046268708 -1089.52862593821 0.000001787425 -1089.52862856919 -0.000002630978 -1089.52863080777 -0.000002238586 -1089.52862976657 0.000001041205 -1089.52863101551 -0.000001248947 -1089.52863100052 0.000000014991 -1089.52863104606 -0.000000045538 -1089.52863104869 -0.000000002629 -1089.52863104876 -0.000000000075 -1089.52863104877 -0.000000000002 -1089.52863104878 -0.000000000009 -1089.52863105 13 1.085600343355e+03 -4.178061738746e+03 1.199926390486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697642 -24.262321 -18.840149 -18.829295 -18.792710 -14.153505 -14.104328 -10.090127 -9.998910 -9.990584 -9.970815 -9.970062 -9.176248 -7.002208 -6.988373 -6.987997 -1.091764 -1.082113 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97402 1.01228 1.08420 0.92636 1.78375 1.80107 1.80247 0.22914 0.22780 0.22772 0.67802 0.89831 0.91534 0.59706 0.93279 0.98155 1.13101 0.86139 1.02150 0.93284 1.34650 1.41369 1.14682 0.48275 0.50692 0.38800 1.13238 0.85930 0.95220 0.89073 0.96489 1.20230 1.25608 0.15060 0.38957 0.44974 1.13255 0.85914 0.97728 0.85662 1.28569 1.04115 1.04859 0.43546 0.23526 0.37400 1.13274 0.85886 0.99443 0.92518 1.11332 1.18938 0.99165 0.27500 0.36256 0.36224 1.15945 0.83071 0.84827 0.72765 0.96427 0.93094 1.11195 0.13979 0.06960 0.41303 1.16069 0.82935 0.98192 0.86775 1.07018 0.80876 0.75334 0.11982 0.07194 0.21697 1.17430 0.81427 0.73656 0.61787 0.77546 0.97503 0.89501 0.09408 0.18392 0.06901 1.17445 0.81415 0.73589 0.76381 0.72790 0.96324 0.89848 0.10551 0.26742 0.11682 1.17440 0.81415 0.75166 0.61695 0.74433 0.90258 0.95027 0.05869 0.13431 0.14599 1.17450 0.81438 0.80607 0.11407 0.82642 0.85878 0.78798 0.03979 0.07515 0.13817 1.17451 0.81419 0.76541 0.58255 0.88908 0.97666 0.67528 0.10703 0.16152 0.03451 0.50304 0.22469 0.50545 0.22186 0.50903 0.21301 0.50797 0.19338 0.50956 0.25965 0.50252 0.22704 0.51104 0.28157 0.50988 0.26128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F O O O N N C C C C C H H H H H H H H -0.039768 -0.231417 -0.247795 -0.245750 -0.205369 -0.195654 0.119289 -0.335518 -0.567680 -0.293328 0.364695 -0.180734 0.272271 0.272699 0.277956 0.298655 0.230787 0.270434 0.207390 0.228836 0.00000 1.57722776e+00 -3.29725899e-01 -7.23681622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0089 -0.8381 -1.8394 4.4897 -69.1669 -85.5672 -78.8781 -2.4067 -3.1266 6.2211 8.7039 -7.6965 -1.0074 -2.4067 -3.1266 6.2211 216.4591 30.3435 -24.0342 48.3054 8.0686 -39.5743 26.5038 10.8869 2.1814 -2.0260 -3013.4860 -646.0663 -511.2266 -51.0254 186.1499 24.7592 124.1161 144.8691 107.8671 -617.1765 -646.8690 -185.4981 66.9932 45.0065 -1.5452 0 -1089.528631 3.392E-9 1.752E-5 6.4711175,-5.7221368,-0.7489808,-1.7892947,-2.3245203,4.6252132 C01 [X(C5H8Cl1F1N2O3)] 1.5772278 -0.3297259 -0.7236816 @ 0.000014651 -0.000001547 -0.000006046 0.000011910 0.000002874 -0.000002421 -0.000026604 -0.000008197 0.000012209 -0.000008714 -0.000028870 0.000000896 -0.000027531 0.000008610 0.000002450 -0.000044911 0.000037032 0.000009962 0.000033012 -0.000022636 0.000004268 0.000011930 0.000000273 -0.000006915 -0.000031205 -0.000006870 -0.000002413 -0.000007740 0.000012723 0.000010861 0.000072236 0.000015685 -0.000038954 -0.000023009 -0.000011871 0.000019450 -0.000002326 0.000000828 -0.000000163 0.000005107 0.000000635 0.000000501 0.000002991 -0.000003678 0.000005718 0.000003015 -0.000002373 0.000004660 0.000012983 0.000001599 -0.000000206 -0.000000837 -0.000001245 -0.000012479 0.000007488 0.000001149 -0.000007441 -0.000002446 0.000005879 0.000006063 190.51650319999993 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000044977 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H8ClFN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.51650319999993 0 1 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23904.inp" -scrdir="/scratch/" chk=000044977-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 000044977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 19 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 0 2 2 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 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| 0.000109 0.000034 0.102104 0.038300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.0063923096 144 332 144 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.51650319999993 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.199846 0.000000 6.215251 2.982800 0.000000 4.741785 3.642299 2.350563 0.000000 4.815003 5.907862 3.881110 4.595430 0.000000 4.138216 4.441440 2.321152 2.339139 2.260601 0.000000 5.056684 4.798131 2.617963 3.617531 1.266809 1.443398 0.000000 2.776733 5.509560 3.702534 2.822514 2.732773 1.482891 2.564879 0.000000 1.882902 5.435664 4.456432 3.308122 3.503401 2.490569 3.442738 1.537590 0.000000 7.260740 2.429972 1.488962 2.806786 5.358319 3.691773 4.093496 4.944306 5.535174 0.000000 4.922837 3.453188 1.382005 1.251535 3.557426 1.422075 2.458030 2.508404 3.250247 2.439694 0.000000 7.897118 1.460161 2.445586 3.832676 5.882250 4.501040 4.667482 5.787208 6.082819 1.518845 3.422911 0.000000 2.952187 6.398292 4.381407 3.850191 2.304135 2.091088 2.625571 1.103317 2.179675 5.742205 3.367206 6.583652 0.000000 2.954662 5.833149 3.944113 2.568182 3.672719 2.109015 3.372795 1.101049 2.176739 5.009145 2.650731 6.047465 1.805400 0.000000 2.428773 5.473741 4.704741 4.025593 3.184153 2.799397 3.320324 2.205932 1.099310 5.848388 3.713721 6.177536 2.530968 3.107591 0.000000 2.428729 4.807666 4.300353 2.816020 4.285347 2.812282 3.942005 2.199736 1.098735 5.129521 3.075870 5.606468 3.105799 2.516622 1.817925 0.000000 8.080247 3.389123 2.077514 3.588350 5.813221 4.319557 4.562490 5.607557 6.393237 1.103572 3.169634 2.166991 6.301224 5.602156 6.727786 6.075535 0.000000 6.996624 2.621851 2.130751 2.318827 5.864206 3.897167 4.636311 4.908733 5.404050 1.103585 2.487744 2.182464 5.827667 4.779672 5.881474 4.841336 1.813721 0.000000 8.863516 2.079862 3.407562 4.616902 6.969426 5.544549 5.744452 6.801736 7.086002 2.167327 4.377219 1.106014 7.628064 6.974725 7.221884 6.530944 2.472619 2.593889 0.000000 8.157169 2.074875 2.605351 4.451404 5.530544 4.563080 4.381783 5.950659 6.287793 2.180436 3.757082 1.103731 6.609626 6.368887 6.218699 5.968291 2.593339 3.096775 1.819448 0.000000 C5H8ClFN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.51650319999993 AuxInfo=1/0/N:9,12,8,10,11,1,2,7,6,4,5,3/CRV:5.3,8.2,10.1,11.1/rA:20ClFOO1O1NN2CCCC3CHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s3;s3s4s6;s2s10;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.2093471 0.3572566 0.3131429 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= 4278 NPrTT= 21596 LenC2= 3845 LenP2D= 12983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1089.27119831648 -1089.28172724041 -0.010528923931 -1089.34808999070 -0.066362750293 -1088.68444684011 0.663643150589 -1089.47486839569 -0.790421555574 -1089.51448681913 -0.039618423441 -1089.52742691467 -0.012940095546 -1089.52834527054 -0.000918355864 -1089.52858962801 -0.000244357474 -1089.52860435316 -0.000014725147 -1089.52865059683 -0.000046243672 -1089.52864951981 0.000001077024 -1089.52865079050 -0.000001270689 -1089.52865080240 -0.000000011901 -1089.52865084911 -0.000000046714 -1089.52865086009 -0.000000010981 -1089.52865086031 -0.000000000221 -1089.52865086035 -0.000000000034 -1089.52865086034 0.000000000002 -1089.52865086 19 1.085600193222e+03 -4.178061471486e+03 1.199926235094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.53D-15 1.59D-09 XBig12= 2.31D+02 7.57D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.53D-15 1.59D-09 XBig12= 1.53D+02 3.04D+00. 60 vectors produced by pass 2 Test12= 7.53D-15 1.59D-09 XBig12= 6.06D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 7.53D-15 1.59D-09 XBig12= 7.09D-04 3.17D-03. 46 vectors produced by pass 4 Test12= 7.53D-15 1.59D-09 XBig12= 1.46D-07 3.78D-05. 7 vectors produced by pass 5 Test12= 7.53D-15 1.59D-09 XBig12= 1.04D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 7.53D-15 1.59D-09 XBig12= 2.35D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.164 0.915 91.431 -2.378 12.055 63.687 185.010 -4.795 211.646 -7.912 52.751 111.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.400S 2017-05-10T22:21:40.000+02:00 -100.69764 -24.26233 -18.84015 -18.82930 -18.79271 -14.15351 -14.10434 -10.09013 -9.99891 -9.99058 -9.97082 -9.97007 -9.17625 -7.00221 -6.98837 -6.98799 -1.09177 -1.08212 -1.05107 -0.97343 -0.90554 -0.78682 -0.74062 -0.71148 -0.66423 -0.61714 -0.58952 -0.53771 -0.50968 -0.48265 -0.47506 -0.45896 -0.44691 -0.43951 -0.43425 -0.42162 -0.40457 -0.39781 -0.39007 -0.37652 -0.36281 -0.35402 -0.33774 -0.31749 -0.30397 -0.28387 -0.28216 -0.27281 -0.26208 -0.26040 -0.22532 -0.14542 -0.04996 -0.03327 0.00019 0.02817 0.05203 0.07157 0.07955 0.08405 0.09597 0.10811 0.12987 0.13897 0.14609 0.16052 0.16308 0.17255 0.18263 0.20054 0.21633 0.22518 0.23618 0.25015 0.26413 0.27071 0.28174 0.28820 0.29777 0.31662 0.33582 0.35439 0.36451 0.37461 0.40936 0.41335 0.42641 0.44123 0.45909 0.50928 0.52483 0.57663 0.60250 0.61214 0.63313 0.65310 0.68988 0.69197 0.72135 0.73907 0.75333 0.77091 0.78794 0.81404 0.82004 0.85294 0.86944 0.90523 0.92068 0.92570 0.94745 0.97677 0.98047 1.01654 1.05695 1.06169 1.07519 1.09554 1.10143 1.14269 1.16302 1.21747 1.31826 1.41803 1.61122 1.62321 1.69117 1.84108 5.89682 5.89797 5.91272 8.65037 22.30963 22.41073 22.46320 22.54123 22.57503 31.26979 31.42462 41.43596 41.46755 41.50866 52.92359 217.52445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F O O O N N C C C C C H H H H H H H H -0.039784 -0.231406 -0.247776 -0.245692 -0.205368 -0.195563 0.119285 -0.335654 -0.567640 -0.293338 0.364546 -0.180766 0.272300 0.272744 0.277957 0.298675 0.230786 0.270438 0.207405 0.228852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F O O O N N C C C C C -0.039784 -0.231406 -0.247776 -0.245692 -0.205368 -0.195563 0.119285 0.209390 0.008992 0.207886 0.364546 0.255491 0.00000 1.64465335e+00 1.19148283e-01 -6.33262233e-01 1.21164399e+02 9.14699709e-01 9.14314314e+01 -2.37821129e+00 1.20546335e+01 6.36872121e+01 -6.9887 -0.0010 -0.0001 0.0014 2.2871 5.7378 18.9085 40.4222 42.8416 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 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