Gaussian 09 GINC-KIMIK2070 CBGUSER 000146121 EM64L-G09RevD.01 2-Oct-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 273.14650959999983 1 1 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25724.inp" -scrdir="/scratch/" chk=000146121.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 000146121 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 0 0 0 0 0 0 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 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 11 18 18 28 7 19 9 10 13 12 15 11 21 14 14 22 16 24 23 17 25 17 26 27 19 20 1.3336 1.3373 1.3373 1.4621 1.3228 1.318 1.019 1.1133 1.3509 1.4258 1.432 1.4297 1.4328 1.4304 1.3675 1.0893 1.4132 1.3758 1.0949 1.373 1.0908 1.0877 1.3729 1.0921 1.4264 1.0934 1.0934 1.4248 1.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 18 9 9 10 8 8 12 8 8 11 4 4 10 9 9 14 8 8 16 11 11 12 9 9 17 13 13 17 15 15 16 4 4 5 6 6 18 1 1 1 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 28 10 13 13 12 15 15 11 21 21 10 14 14 14 22 22 16 24 24 12 23 23 17 25 25 17 26 26 16 27 27 5 19 19 18 20 20 2 3 19 3 19 19 120.4872 118.0046 119.2961 119.489 121.2147 119.9756 118.9249 121.0995 116.7487 120.0203 123.2244 116.9735 116.2831 126.438 121.0343 118.6984 120.2672 120.1291 119.0992 120.7716 116.4985 121.2879 122.2051 120.3948 118.8953 120.7099 120.5331 120.7988 118.6681 120.5291 120.7917 118.6792 115.0137 116.3551 128.6311 120.0947 118.1171 121.7882 105.6112 105.6113 114.4079 105.2911 112.5886 112.5743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 7 7 6 6 19 19 24 24 -1 -2 180.6034 estimate D2E/DX2|estimate D2E/DX2 180.3187 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 18 18 11 11 28 28 10 10 13 13 9 9 13 13 9 9 10 10 8 8 15 15 8 8 12 12 8 8 21 21 4 4 10 10 9 9 22 22 8 8 24 24 9 9 25 25 13 13 26 26 4 4 5 5 6 6 6 18 18 18 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 11 11 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 10 14 5 19 4 19 12 15 12 15 11 21 11 21 16 24 16 24 14 22 14 22 17 25 17 25 4 14 4 14 12 23 12 23 11 23 11 23 17 26 17 26 16 27 16 27 15 27 15 27 6 20 6 20 1 2 3 1 2 3 97.5545 -88.3779 -1.4446 178.6389 179.7693 -0.3265 -0.2735 179.7844 179.8435 -0.0986 0.7578 179.8552 -179.3613 -0.2639 0.0616 -179.8391 -179.8191 0.2802 0.0925 -179.8315 -179.9667 0.1094 0.0764 179.9931 -179.8651 0.0516 172.2228 -1.1625 -6.8429 179.7717 -172.4428 6.5182 0.9826 179.9436 -0.3897 -179.3403 179.533 0.5824 -0.0003 -179.9482 179.8988 -0.0492 -0.0158 179.9245 -179.9309 0.0094 -0.0231 -179.9647 179.9259 -0.0157 -0.9942 178.9421 179.1026 -0.961 0.7473 -119.8406 121.3243 -179.1903 60.2218 -58.6133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7757 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00886 0.01152 0.01583 0.01689 0.01706 0.01715 0.01913 0.01929 0.01989 0.02015 0.02058 0.02073 0.02090 0.02118 0.02151 0.02185 0.02263 0.02339 0.02435 0.02818 0.03117 0.07275 0.10035 0.11316 0.11487 0.15255 0.15657 0.15969 0.16000 0.16000 0.16002 0.16007 0.16076 0.21481 0.21999 0.22253 0.22654 0.23269 0.23819 0.24265 0.24399 0.24758 0.25012 0.25082 0.25338 0.27011 0.32465 0.34257 0.34421 0.34426 0.34462 0.34572 0.34719 0.34896 0.35204 0.36667 0.38391 0.38632 0.39083 0.39970 0.40850 0.41292 0.42546 0.44213 0.47602 0.48238 0.48511 0.49502 0.50013 0.51011 0.53573 0.54871 0.57607 0.61406 0.62403 0.74389 1.50383 RFO step: Lambda=-8.64672260D-07. 1 2 3 0.00144587 0.00000211 0.00000000 0.00000090 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.62600 2.72285 2.65297 2.74597 2.49294 2.54403 1.89204 2.20629 2.54071 2.74577 2.69568 2.71287 2.71299 2.70071 2.63901 2.06833 2.69567 2.63626 2.06972 2.63879 2.07037 2.05764 2.64592 2.06987 2.70507 2.06786 2.06834 2.72196 2.85368 2.29150 2.00389 2.07477 2.08504 2.12337 2.07915 2.07615 2.12788 2.07645 2.10484 2.10189 1.95154 2.16790 2.16373 2.13087 2.07532 2.07699 2.09725 2.08449 2.10144 2.04138 2.13057 2.11122 2.10151 2.08279 2.09888 2.10129 2.09667 2.08523 2.10512 2.09417 2.08389 2.09621 2.03336 2.15359 2.07935 2.04399 2.15777 1.89053 1.89073 1.95370 1.84235 1.90149 1.97995 3.14322 3.13431 -3.10618 0.04149 -0.05820 3.09094 3.00490 -0.14479 0.00108 3.14011 -3.13959 -0.00056 0.00229 -3.13899 -3.14024 0.00166 0.00013 3.14151 -3.14051 0.00087 -0.00186 3.13716 -3.14080 -0.00178 0.00060 -3.14066 3.13955 -0.00172 -3.14078 -0.00525 0.00051 3.13604 3.13923 0.00309 0.00445 -3.13169 -0.00076 3.13544 -3.13978 -0.00358 0.00027 -3.14148 -3.14111 0.00033 -0.00021 3.14145 3.14106 -0.00047 -0.00024 3.14129 3.14151 -0.00015 -0.11166 2.95871 3.03776 -0.17506 -0.48929 -2.57970 1.65697 2.72219 0.63179 -1.41473 -0.00007 -0.00029 0.00041 0.00000 0.00001 -0.00008 -0.00005 0.00031 0.00003 0.00005 -0.00007 -0.00001 -0.00005 -0.00001 0.00005 0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00012 -0.00015 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00012 -0.00016 0.00013 0.00014 -0.00027 0.00006 0.00003 0.00006 0.00006 -0.00012 -0.00008 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00006 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 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 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00003 -0.00006 -0.00001 -0.00003 -0.00016 0.00026 -0.00016 -0.00008 0.00011 0.00002 0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00007 -0.00019 -0.00013 -0.00009 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00016 -0.00015 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00013 0.00030 -0.00044 0.00031 0.00041 -0.00069 0.00019 0.00006 0.00021 -0.00016 -0.00016 -0.00015 0.00023 0.00004 -0.00142 -0.00224 -0.00087 -0.00033 0.00075 0.00018 -0.00008 0.00006 -0.00013 0.00002 -0.00010 -0.00020 -0.00005 -0.00015 0.00003 0.00004 -0.00002 -0.00001 0.00016 0.00028 0.00000 0.00013 -0.00005 -0.00006 0.00010 0.00009 -0.00058 0.00024 -0.00048 0.00034 0.00075 0.00059 -0.00017 -0.00033 -0.00004 0.00012 -0.00016 0.00000 -0.00004 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00120 -0.00057 -0.00065 -0.00001 0.00216 0.00189 0.00229 0.00153 0.00127 0.00166 -0.00027 -0.00022 0.00073 0.00038 0.00012 -0.00024 -0.00016 0.00015 0.00008 0.00010 -0.00015 -0.00002 -0.00012 0.00001 0.00007 0.00002 -0.00014 0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00017 -0.00003 0.00048 -0.00006 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00011 -0.00024 0.00018 0.00006 0.00005 0.00013 -0.00018 -0.00003 0.00009 -0.00005 -0.00008 0.00012 -0.00004 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00012 -0.00011 0.00023 -0.00001 0.00005 0.00001 -0.00005 0.00005 0.00013 -0.00001 0.00026 -0.00039 -0.00082 -0.00037 -0.00076 -0.00072 0.00230 0.00216 0.00128 0.00143 -0.00010 -0.00003 -0.00003 0.00003 0.00002 -0.00013 -0.00005 -0.00020 0.00001 -0.00014 0.00008 -0.00007 0.00003 0.00006 -0.00004 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00017 0.00012 0.00032 0.00027 -0.00024 -0.00050 -0.00019 -0.00045 0.00011 0.00037 0.00008 0.00033 -0.00007 -0.00014 0.00007 0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00010 0.00007 0.00017 0.00013 0.00070 0.00145 0.00055 0.00130 -0.00050 -0.00070 -0.00062 -0.00124 -0.00143 -0.00136 -0.00030 -0.00038 0.00099 0.00022 0.00004 -0.00012 -0.00013 0.00022 0.00000 0.00012 -0.00015 -0.00003 -0.00011 -0.00002 0.00007 0.00002 -0.00014 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00008 0.00000 0.00000 -0.00012 -0.00036 -0.00016 0.00039 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00013 -0.00013 -0.00008 0.00003 0.00005 0.00001 0.00015 -0.00016 -0.00001 0.00008 -0.00007 -0.00004 0.00011 -0.00007 -0.00001 0.00004 -0.00003 0.00003 -0.00006 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00020 -0.00021 0.00030 0.00046 -0.00068 0.00014 0.00011 0.00034 -0.00017 0.00010 -0.00053 -0.00059 -0.00034 -0.00218 -0.00296 0.00143 0.00183 0.00203 0.00161 -0.00018 0.00003 -0.00016 0.00005 -0.00008 -0.00033 -0.00010 -0.00035 0.00004 -0.00009 0.00006 -0.00007 0.00018 0.00034 -0.00003 0.00012 -0.00006 -0.00011 0.00016 0.00010 -0.00042 0.00036 -0.00017 0.00061 0.00051 0.00010 -0.00036 -0.00077 0.00007 0.00049 -0.00008 0.00033 -0.00011 -0.00011 0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00011 0.00013 0.00010 0.00013 -0.00051 0.00088 -0.00010 0.00129 0.00165 0.00120 0.00166 0.00030 -0.00016 0.00031 2.62571 2.72247 2.65395 2.74619 2.49298 2.54390 1.89191 2.20651 2.54071 2.74589 2.69552 2.71284 2.71288 2.70069 2.63907 2.06835 2.69554 2.63630 2.06973 2.63879 2.07036 2.05767 2.64593 2.06986 2.70499 2.06786 2.06834 2.72184 2.85332 2.29134 2.00428 2.07473 2.08504 2.12341 2.07917 2.07614 2.12788 2.07646 2.10497 2.10176 1.95146 2.16793 2.16378 2.13088 2.07547 2.07683 2.09724 2.08457 2.10137 2.04134 2.13068 2.11115 2.10150 2.08283 2.09886 2.10131 2.09661 2.08526 2.10514 2.09413 2.08391 2.09622 2.03356 2.15338 2.07965 2.04445 2.15709 1.89067 1.89085 1.95404 1.84219 1.90159 1.97942 3.14262 3.13397 -3.10836 0.03853 -0.05677 3.09277 3.00693 -0.14318 0.00090 3.14014 -3.13975 -0.00051 0.00222 -3.13932 -3.14034 0.00131 0.00017 3.14142 -3.14045 0.00080 -0.00168 3.13750 -3.14083 -0.00166 0.00054 -3.14078 3.13971 -0.00162 -3.14119 -0.00489 0.00034 3.13665 3.13975 0.00319 0.00409 -3.13247 -0.00069 3.13593 -3.13987 -0.00325 0.00016 -3.14159 -3.14109 0.00035 -0.00022 3.14141 3.14109 -0.00046 -0.00013 3.14142 -3.14157 -0.00002 -0.11216 2.95959 3.03766 -0.17377 -0.48764 -2.57850 1.65864 2.72249 0.63163 -1.41442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000068 0.006837 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.002005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 11 18 18 28 7 19 9 10 13 12 15 11 21 14 14 22 16 24 23 17 25 17 26 27 19 20 1.3896 1.4409 1.4039 1.4531 1.3192 1.3462 1.0012 1.1675 1.3445 1.453 1.4265 1.4356 1.4357 1.4292 1.3965 1.0945 1.4265 1.3951 1.0953 1.3964 1.0956 1.0889 1.4002 1.0953 1.4315 1.0943 1.0945 1.4404 1.5101 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 18 9 9 10 8 8 12 8 8 11 4 4 10 9 9 14 8 8 16 11 11 12 9 9 17 13 13 17 15 15 16 4 4 5 6 6 18 1 1 1 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 28 10 13 13 12 15 15 11 21 21 10 14 14 14 22 22 16 24 24 12 23 23 17 25 25 17 26 26 16 27 27 5 19 19 18 20 20 2 3 19 3 19 19 131.2933 114.8144 118.8758 119.4642 121.66 119.1266 118.9549 121.9183 118.9721 120.5985 120.4294 111.8149 124.2116 123.9726 122.0897 118.9072 119.003 120.1636 119.4327 120.4038 116.9626 122.0729 120.9638 120.4078 119.3351 120.2571 120.3948 120.1305 119.4747 120.6146 119.987 119.3984 120.1039 116.503 123.3917 119.1383 117.112 123.631 108.3194 108.3311 111.9389 105.559 108.9475 113.4429 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A45 7 6 19 24 -1 180.093 -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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 18 18 11 11 28 28 10 10 13 13 9 9 13 13 9 9 10 10 8 8 15 15 8 8 12 12 8 8 21 21 4 4 10 10 9 9 22 22 8 8 24 24 9 9 25 25 13 13 26 26 4 4 5 5 6 6 6 18 18 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 11 11 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 10 14 5 19 4 19 12 15 12 15 11 21 11 21 16 24 16 24 14 22 14 22 17 25 17 25 4 14 4 14 12 23 12 23 11 23 11 23 17 26 17 26 16 27 16 27 15 27 15 27 6 20 6 20 1 2 3 1 2 -177.9712 2.3773 -3.3346 177.098 172.168 -8.2956 0.0621 179.9148 -179.8851 -0.0323 0.1315 -179.8508 -179.9225 0.0952 0.0076 179.9955 -179.938 0.0499 -0.1065 179.7462 -179.9547 -0.102 0.0344 -179.9468 179.8828 -0.0984 -179.9532 -0.3007 0.0291 179.6816 179.8649 0.1772 0.255 -179.4327 -0.0437 179.6477 -179.8962 -0.2049 0.0155 -179.9933 -179.9723 0.0189 -0.0118 179.992 179.9693 -0.0269 -0.0138 179.9825 -180.005 -0.0088 -6.3975 169.5215 174.0507 -10.0303 -28.0342 -147.8058 94.9375 155.9702 36.1987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.14650959999983 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.459863 0.000000 11.182968 10.344746 10.635958 6.459591 7.781100 8.875822 9.100141 2.841992 2.455320 4.268212 5.077009 3.778646 2.453909 4.932257 1.400158 1.431462 0.000000 3.730392 2.891755 3.291378 1.319207 1.346241 2.401733 3.451315 4.920057 5.273045 3.648605 2.526232 4.509842 6.146349 3.131709 6.693604 7.365787 7.601102 0.000000 2.404059 2.401984 2.436830 2.347541 2.453883 1.344486 2.511986 6.026389 6.569691 4.649180 3.767794 5.914157 7.112065 4.552429 7.998590 8.415721 8.805947 1.440398 0.000000 1.389621 1.440872 1.403889 3.755622 3.027758 2.436925 3.470747 7.448437 7.870897 6.100950 5.107065 7.059886 8.582378 5.666493 9.291148 9.864978 10.182018 2.600870 1.510101 0.000000 6.763521 6.649101 6.575967 2.523591 4.759820 4.173698 4.210786 2.195975 3.480598 1.094512 2.167132 3.934773 2.751394 3.474810 4.673453 4.140196 4.929350 3.828629 4.523032 6.020397 0.000000 8.899046 7.395383 8.083267 4.683602 4.744613 7.343079 8.065426 3.479295 2.186516 3.935899 3.404350 1.095251 4.677248 2.151137 2.732556 4.926226 4.126098 5.234816 6.670552 7.687120 5.030013 0.000000 6.485764 4.918613 5.676380 2.835439 2.261783 5.255289 6.163034 3.974125 3.465501 3.476492 2.206812 2.166754 5.409466 1.088857 4.669314 6.212589 5.902870 2.938241 4.366645 5.244018 4.368887 2.486421 0.000000 9.276184 9.129612 9.061164 4.958019 7.034998 6.644849 6.500001 2.192489 3.486263 2.735083 4.122253 4.679470 1.095594 4.965285 3.946613 2.167656 3.450668 6.276678 7.053533 8.550233 2.531420 5.633478 6.037333 0.000000 10.916406 9.667490 10.191480 6.323667 7.004857 8.970111 9.456427 3.475746 2.185418 4.660695 4.874461 2.737551 3.946330 4.128564 1.095328 3.454270 2.169267 7.205057 8.575880 9.779311 5.628668 2.507703 4.829570 5.041923 0.000000 11.577185 11.158251 11.223628 7.018518 8.803170 9.021681 8.964214 3.449439 3.946628 4.658631 5.868607 5.382056 2.163643 6.220630 3.442888 1.094264 2.188140 8.300463 9.273296 10.745697 4.851326 6.001737 7.291440 2.500147 4.347526 0.000000 12.265573 11.378878 11.693372 7.542157 8.788683 9.970028 10.186889 3.936421 3.447732 5.362709 6.146088 4.666730 3.437165 5.906015 2.165713 2.187518 1.094519 8.664811 9.888322 11.252510 6.006415 4.831233 6.826629 4.344783 2.499118 2.507160 0.000000 3.867506 1.901831 3.166054 3.174758 1.001226 3.900189 5.056361 6.345483 6.304213 5.278655 3.943476 5.179015 7.700665 3.848274 7.631809 8.781373 8.750835 1.986501 2.580422 2.626476 5.676441 5.549230 3.078346 8.001520 7.890980 9.793940 9.746737 0.000000 0.9841549 0.1338058 0.1206422 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7678 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1057.76603264733 -1047.04262928727 10.723403360065 -1056.45596437938 -9.413335092117 -1057.84968340527 -1.393719025884 -1058.01774860343 -0.168065198162 -1058.05836692397 -0.040618320540 -1058.06939712996 -0.011030205990 -1058.08444575292 -0.015048622966 -1058.08520525267 -0.000759499749 -1058.08530910842 -0.000103855744 -1058.08532342304 -0.000014314618 -1058.08532600061 -0.000002577577 -1058.08536135752 -0.000035356903 -1058.08536019818 0.000001159337 -1058.08536149116 -0.000001292979 -1058.08536156028 -0.000000069120 -1058.08536160185 -0.000000041568 -1058.08536160748 -0.000000005633 -1058.08536160804 -0.000000000565 -1058.08536160805 -0.000000000002 -1058.08536160805 -0.000000000007 -1058.08536160807 -0.000000000014 -1058.08536161 22 1.054572648082e+03 -5.397785455936e+03 1.816868001631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11644582e+00 5.70465364e-02 -6.91402223e-02 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046882601 0.038609660 0.025107426 -0.007874909 -0.008126413 -0.073618854 -0.021253752 -0.062233806 0.034522142 0.007768206 0.008668715 0.005744839 0.020383954 -0.033633309 -0.014963275 -0.029226913 -0.109278306 -0.056507974 0.025730953 0.109296914 0.056335782 0.005588039 -0.006294888 0.011899243 -0.005697761 0.004756882 -0.013007344 -0.012096072 -0.002437804 0.005186558 0.005496060 0.006323991 -0.003801341 -0.016021735 -0.001235656 -0.006041331 0.015917444 0.000079866 0.004755616 0.009570574 0.001876291 0.001791532 0.009084798 0.007278354 -0.013518294 -0.018389687 -0.003184519 0.001487657 -0.015558014 -0.006234888 0.009305485 -0.000200988 0.018652568 0.008904791 0.001507646 -0.002913085 -0.001263688 -0.013821954 0.026806298 0.011792322 0.002386187 0.000557483 0.002892410 0.000394879 0.000007692 -0.000299881 0.002444646 0.002153707 -0.002311770 0.000945423 -0.001116313 0.002914980 -0.000910492 0.000693608 -0.001950369 0.000231765 -0.000404784 0.001194197 -0.000615058 0.000273828 -0.001014345 -0.012665842 0.011057914 0.004463487 0.109296914 0.025199082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.11781555145 -1058.11795907450 -0.000143523048 -1058.11795661494 0.000002459560 -1058.11796007282 -0.000003457877 -1058.11795903157 0.000001041247 -1058.11795465752 0.000004374048 -1058.11795944817 -0.000004790646 -1058.11795949937 -0.000000051205 -1058.11795955792 -0.000000058541 -1058.11795956026 -0.000000002348 -1058.11795956035 -0.000000000085 -1058.11795956039 -0.000000000040 -1058.11795956038 0.000000000006 -1058.11795956 13 1.053385371190e+03 -5.345610126794e+03 1.791704212251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.481434 -24.477130 -24.467191 -19.033700 -19.021373 -14.354073 -14.322467 -10.339555 -10.269045 -10.187909 -10.134372 -10.060371 -10.054395 -10.052143 -10.049324 -10.046495 -10.031386 -10.028817 -10.028160 -10.026950 -1.363712 -1.291624 -1.280802 -1.255258 -1.245560 -1.186165 -1.024810 -0.941259 -0.898221 -0.859999 -0.850858 -0.834099 -0.801350 -0.788321 -0.771928 -0.742777 -0.718448 -0.703789 -0.689499 -0.683772 -0.671433 -0.653346 -0.648561 -0.620434 -0.615854 -0.598083 -0.594505 -0.588073 -0.566382 -0.556591 -0.555956 -0.548512 -0.536683 -0.532197 -0.530540 -0.525726 -0.520490 -0.516705 -0.511889 -0.508928 -0.497732 -0.490633 -0.478647 -0.465433 -0.439465 -0.430599 -0.420137 -0.416857 -0.389776 -0.354784 -0.327005 -0.315481 -0.293473 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13106 0.86116 1.03778 0.90838 1.24018 1.34555 1.31735 0.37909 0.44444 0.43618 1.13105 0.86123 1.03154 0.91834 1.40049 1.37353 1.12709 0.50337 0.47994 0.33980 1.13107 0.86117 1.03768 0.90992 1.39744 1.09772 1.40313 0.47414 0.30879 0.48346 1.13220 0.85948 0.94250 0.86841 1.00919 1.21331 1.25254 0.13948 0.43506 0.38576 1.13226 0.85945 0.95188 0.88217 1.19631 1.26104 1.01634 0.37425 0.47482 0.20638 1.15947 0.83061 0.89114 0.52772 0.97591 1.00642 1.02956 0.30499 0.28804 -0.07233 1.16080 0.82915 0.99425 0.89391 0.66082 0.93894 0.96591 0.11337 0.18989 0.11025 1.17435 0.81384 0.75664 0.44262 0.91122 0.77360 0.92245 -0.11446 0.20706 -0.28336 1.17436 0.81384 0.75826 0.45046 0.93299 0.76513 0.90642 -0.09552 0.20463 -0.29049 1.17434 0.81393 0.75218 0.61047 0.92747 0.75566 0.94095 0.15545 0.22425 0.20619 1.17449 0.81393 0.77608 0.34021 0.65848 0.88538 0.97251 -0.05783 0.22133 -0.15204 1.17440 0.81395 0.75588 0.58815 0.91742 0.73457 0.95101 0.09093 0.22186 0.12675 1.17439 0.81401 0.75631 0.55835 0.92617 0.74627 0.93598 0.08730 0.23133 0.15062 1.17432 0.81408 0.75000 0.55214 0.94921 0.78766 0.90248 0.04437 0.24273 0.08975 1.17439 0.81401 0.75602 0.56093 0.91072 0.74490 0.95489 0.05077 0.22917 0.18407 1.17443 0.81412 0.75926 0.54479 0.93494 0.73142 0.93261 0.04458 0.22176 0.06108 1.17445 0.81410 0.76131 0.54909 0.96069 0.71903 0.91126 0.14114 0.21863 -0.03687 1.17442 0.81418 0.79459 0.17917 0.86380 0.81897 0.80642 0.02580 0.13235 0.01123 1.17394 0.81449 0.73217 0.34394 0.89599 1.04057 0.76222 -0.02653 0.25273 0.00940 1.17482 0.81391 0.81385 0.30405 0.84741 0.72721 0.72792 0.08763 0.06385 0.08913 0.50800 0.21392 0.51082 0.22302 0.50796 0.19464 0.51297 0.22934 0.51237 0.22418 0.51206 0.22898 0.51200 0.22918 0.44377 0.11185 Mulliken charges: 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 F F F O O N N C C C C C C C C C C C C C H H H H H H H H -0.101169 -0.166383 -0.104525 -0.237929 -0.354909 0.058465 0.142714 0.396010 0.379915 -0.560893 0.367455 -0.374929 -0.380734 -0.306734 -0.379873 -0.218970 -0.212838 0.379078 0.001091 0.350214 0.278082 0.266160 0.297401 0.257685 0.263448 0.258965 0.258823 0.444381 1.00000 1.79206527e-01 1.02037035e-01 7.78581683e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4555 0.2594 0.1979 0.5603 -47.4596 -114.6933 -87.6890 1.6097 -0.3976 1.1686 35.8210 -31.4127 -4.4083 1.6097 -0.3976 1.1686 -172.9324 27.0937 -19.5311 26.7485 10.1505 17.1322 -7.6514 6.6459 -2.1223 -2.7897 -6872.7148 -204.2594 -1049.6068 47.3862 57.4238 30.8368 -51.5086 47.6025 -43.4911 -1558.2144 -1350.7438 -242.9379 0.0441 40.8450 6.7888 0 -1058.1179596 8.201E-9 1.098E-4 26.6320694,-23.3545764,-3.277493,1.1968049,-0.2956049,0.8688244 C01 [X(C13H8F3N2O2)] -0.2617311 0.2577383 0.0831239 @ -0.000047512 -0.000036375 -0.000035507 -0.000074077 -0.000111815 0.000265791 0.000058936 -0.000407200 -0.000013245 -0.000018848 0.000064557 0.000005413 0.000124675 0.000082514 0.000062010 0.000016644 -0.000088394 -0.000265409 -0.000018174 0.000066037 0.000303528 0.000080246 0.000022016 0.000063783 0.000025563 -0.000008682 -0.000079301 -0.000136639 -0.000015526 0.000020890 0.000015070 -0.000091530 -0.000087731 -0.000078024 0.000010220 0.000049850 -0.000002846 0.000004846 -0.000003712 0.000035044 -0.000016320 0.000059842 -0.000001381 0.000000685 -0.000010050 0.000007246 -0.000011543 -0.000027021 0.000013768 0.000000679 0.000020478 0.000058195 0.000036140 -0.000057586 0.000031748 -0.000117570 -0.000030070 -0.000099599 0.000618286 -0.000227286 0.000020966 0.000005796 -0.000001180 0.000023959 0.000011052 -0.000011269 0.000011315 0.000031702 -0.000016650 -0.000012080 -0.000008381 -0.000003890 0.000001327 0.000009589 0.000003142 0.000000394 -0.000007575 -0.000000710 0.000000279 0.000006537 -0.000003101 -0.000036195 -0.000049744 0.000018992 273.14650959999983 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146121 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.14650959999983 1 1 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1593.inp" -scrdir="/scratch/" chk=000146121-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146121 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 0 0 0 0 0 0 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 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| 0.000643 0.000110 0.041939 0.010773 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.484433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.4025831444 216 512 216 71 71 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 28 28 28 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 0 0 0 0 0 0 0 0 273.14650959999983 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294742 0.000000 2.264747 2.265432 0.000000 4.739606 4.194473 4.374020 0.000000 4.298623 2.695620 3.559582 2.309593 0.000000 2.711225 3.572309 3.247477 2.686964 3.648414 0.000000 3.410916 4.663850 4.183240 3.412410 4.751306 1.167517 0.000000 8.395268 7.757457 7.951210 3.694324 5.353892 6.036082 6.283950 0.000000 8.944320 7.941576 8.334974 4.252696 5.341473 6.847395 7.285170 1.452998 0.000000 7.004234 6.520469 6.639678 2.360065 4.304349 4.610950 4.888965 1.426491 2.479502 0.000000 6.152180 5.338438 5.648778 1.453102 2.954991 4.106244 4.703148 2.432072 2.805061 1.396503 0.000000 8.224016 6.937763 7.500975 3.774907 4.272672 6.456344 7.103204 2.490581 1.435654 2.840664 2.405333 0.000000 9.428559 9.011137 9.082340 4.857387 6.712633 6.906798 6.939868 1.435588 2.494824 2.499106 3.759098 3.799721 0.000000 6.841733 5.565585 6.137880 2.545050 2.908602 5.193929 5.945539 2.885327 2.476941 2.492277 1.426489 1.395050 4.320630 0.000000 10.370598 9.318962 9.732451 5.680343 6.690745 8.257177 8.647906 2.482801 1.429156 3.778674 4.234085 2.504631 2.851020 3.786130 0.000000 10.756318 10.207116 10.343465 6.113833 7.790937 8.276759 8.333711 2.454658 2.852516 3.767291 4.886427 4.287843 1.396388 5.148798 2.459862 0.000000 11.182968 10.344746 10.635958 6.459591 7.781100 8.875822 9.100140 2.841992 2.455320 4.268212 5.077009 3.778647 2.453909 4.932257 1.400159 1.431461 0.000000 3.730392 2.891755 3.291378 1.319208 1.346241 2.401732 3.451315 4.920057 5.273045 3.648605 2.526233 4.509841 6.146349 3.131709 6.693604 7.365787 7.601103 0.000000 2.404059 2.401983 2.436830 2.347542 2.453883 1.344486 2.511987 6.026390 6.569691 4.649180 3.767795 5.914157 7.112066 4.552429 7.998590 8.415722 8.805948 1.440398 0.000000 1.389621 1.440872 1.403889 3.755623 3.027758 2.436925 3.470747 7.448438 7.870898 6.100950 5.107065 7.059886 8.582378 5.666493 9.291148 9.864978 10.182018 2.600870 1.510101 0.000000 6.763521 6.649101 6.575968 2.523591 4.759820 4.173698 4.210786 2.195976 3.480598 1.094512 2.167133 3.934773 2.751394 3.474810 4.673453 4.140196 4.929351 3.828629 4.523033 6.020397 0.000000 8.899046 7.395383 8.083268 4.683602 4.744613 7.343079 8.065426 3.479295 2.186516 3.935900 3.404350 1.095252 4.677248 2.151138 2.732556 4.926225 4.126098 5.234817 6.670552 7.687121 5.030013 0.000000 6.485764 4.918613 5.676380 2.835439 2.261783 5.255289 6.163034 3.974125 3.465500 3.476492 2.206812 2.166754 5.409466 1.088857 4.669314 6.212588 5.902870 2.938241 4.366645 5.244019 4.368888 2.486422 0.000000 9.276184 9.129612 9.061164 4.958019 7.034998 6.644849 6.500001 2.192489 3.486264 2.735083 4.122253 4.679470 1.095594 4.965285 3.946613 2.167657 3.450668 6.276678 7.053534 8.550233 2.531420 5.633479 6.037333 0.000000 10.916406 9.667490 10.191480 6.323667 7.004857 8.970111 9.456427 3.475747 2.185418 4.660696 4.874461 2.737552 3.946331 4.128564 1.095328 3.454270 2.169268 7.205058 8.575881 9.779312 5.628668 2.507703 4.829570 5.041924 0.000000 11.577185 11.158250 11.223629 7.018517 8.803169 9.021681 8.964214 3.449439 3.946628 4.658631 5.868606 5.382055 2.163643 6.220630 3.442888 1.094265 2.188140 8.300463 9.273296 10.745698 4.851326 6.001737 7.291440 2.500147 4.347526 0.000000 12.265574 11.378878 11.693372 7.542157 8.788683 9.970028 10.186889 3.936420 3.447732 5.362709 6.146088 4.666730 3.437165 5.906015 2.165713 2.187518 1.094519 8.664811 9.888322 11.252510 6.006415 4.831233 6.826629 4.344784 2.499118 2.507160 0.000000 3.867506 1.901831 3.166054 3.174758 1.001226 3.900189 5.056361 6.345484 6.304213 5.278655 3.943476 5.179015 7.700666 3.848273 7.631809 8.781372 8.750835 1.986501 2.580421 2.626476 5.676441 5.549231 3.078346 8.001520 7.890980 9.793940 9.746737 0.000000 C13H8F3N2O2(1+) 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 0 0 0 0 0 0 0 0 273.14650959999983 AuxInfo=1/0/N:17,16,15,13,12,14,10,9,8,11,19,18,20,1,2,3,7,6,5,4/E:(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.2/rA:28FFFOON2N1C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s8;s8;s4s10;s9;s8;s11s12;s9;s13;s15s16;s4s5;s6s18;s1s2s3s19;s10;s12;s14;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9841550 0.1338058 0.1206422 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= 9316 NPrTT= 49272 LenC2= 7678 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1057.76655563718 -1046.60718401761 11.159371619568 -1056.35802607739 -9.750842059773 -1057.83891035197 -1.480884274584 -1058.05036465764 -0.211454305666 -1058.07716949749 -0.026804839858 -1058.11188305955 -0.034713562058 -1058.11759808311 -0.005715023559 -1058.11792300587 -0.000324922757 -1058.11801850076 -0.000095494892 -1058.11803691707 -0.000018416310 -1058.11803834236 -0.000001425290 -1058.11797507641 0.000063265948 -1058.11797481859 0.000000257824 -1058.11797514188 -0.000000323295 -1058.11797532923 -0.000000187344 -1058.11797540679 -0.000000077565 -1058.11797541263 -0.000000005840 -1058.11797541367 -0.000000001037 -1058.11797541371 -0.000000000039 -1058.11797541373 -0.000000000018 -1058.11797541 21 1.053385307162e+03 -5.345610004339e+03 1.791704138619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752417. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 6.03D+03 6.60D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 7.86D+02 7.00D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 8.00D+00 3.20D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 4.46D-03 6.44D-03. 75 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 1.91D-06 9.99D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 1.86D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 2.81D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.470 15.057 187.457 -4.923 0.554 67.232 1192.461 62.530 499.030 -22.563 -1.694 105.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.200S Mon Oct 2 20:55:35 2017 -24.48143 -24.47713 -24.46719 -19.03370 -19.02137 -14.35407 -14.32247 -10.33955 -10.26904 -10.18790 -10.13438 -10.06038 -10.05440 -10.05215 -10.04933 -10.04650 -10.03139 -10.02882 -10.02817 -10.02696 -1.36371 -1.29162 -1.28080 -1.25526 -1.24556 -1.18616 -1.02481 -0.94126 -0.89823 -0.86000 -0.85086 -0.83410 -0.80135 -0.78832 -0.77193 -0.74278 -0.71845 -0.70379 -0.68950 -0.68377 -0.67144 -0.65335 -0.64856 -0.62043 -0.61585 -0.59809 -0.59451 -0.58807 -0.56638 -0.55659 -0.55596 -0.54851 -0.53668 -0.53219 -0.53054 -0.52573 -0.52049 -0.51671 -0.51189 -0.50893 -0.49773 -0.49064 -0.47865 -0.46544 -0.43946 -0.43060 -0.42014 -0.41686 -0.38978 -0.35478 -0.32701 -0.31548 -0.29347 -0.22094 -0.20213 -0.17198 -0.16742 -0.14056 -0.13940 -0.11330 -0.10555 -0.08603 -0.08014 -0.06722 -0.02548 -0.01089 -0.00480 0.00057 0.00099 0.00403 0.02071 0.02912 0.03037 0.04464 0.05188 0.06551 0.07162 0.08160 0.09402 0.10843 0.10989 0.12519 0.12782 0.13176 0.13749 0.15119 0.15270 0.16041 0.17425 0.18025 0.18578 0.18734 0.19275 0.19780 0.20645 0.21633 0.21993 0.23608 0.23911 0.24053 0.24495 0.24858 0.25412 0.25744 0.27542 0.28189 0.28295 0.28328 0.28946 0.29326 0.30115 0.30381 0.32175 0.33082 0.34291 0.35098 0.35525 0.37045 0.37556 0.41848 0.42238 0.43577 0.44388 0.45500 0.46719 0.48868 0.50515 0.50897 0.51870 0.51969 0.55989 0.56988 0.58442 0.59835 0.61467 0.62692 0.63318 0.64202 0.65262 0.68082 0.68924 0.72911 0.75859 0.77130 0.78036 0.78819 0.82231 0.83579 0.83982 0.84627 0.86090 0.86916 0.88134 0.89620 0.91598 0.92568 0.94223 0.95558 0.97690 0.99317 1.03454 1.04076 1.06245 1.09727 1.13806 1.17129 1.17650 1.19502 1.24011 1.31807 1.35629 1.48343 1.56649 1.62547 1.70051 1.99036 22.02094 22.12536 22.22955 22.32499 22.40023 22.41101 22.43867 22.45221 22.54074 22.56098 22.60090 22.62798 22.65349 31.04444 31.30505 41.27256 41.32422 52.73126 52.76200 52.87976 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 21 22 23 24 25 26 27 28 F F F O O N N C C C C C C C C C C C C C H H H H H H H H -0.101166 -0.166398 -0.104540 -0.237926 -0.354901 0.058423 0.142727 0.396034 0.379913 -0.560871 0.367512 -0.374981 -0.380749 -0.306761 -0.379880 -0.218978 -0.212823 0.379061 0.001107 0.350238 0.278083 0.266167 0.297386 0.257691 0.263459 0.258972 0.258823 0.444376 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F O O N N C C C C C C C C C C C C C -0.101166 -0.166398 -0.104540 -0.237926 0.089475 0.058423 0.142727 0.396034 0.379913 -0.282788 0.367512 -0.108814 -0.123058 -0.009374 -0.116422 0.039995 0.045999 0.379061 0.001107 0.350238 1.00000 -2.66791781e-01 9.93615466e-02 -2.46589330e-01 4.34470131e+02 1.50572274e+01 1.87457433e+02 -4.92307703e+00 5.54238724e-01 6.72321419e+01 -1.3734 -0.0009 -0.0007 -0.0007 2.9313 9.0666 18.9937 28.9447 43.6143 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 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|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 18.4805 28.9127 43.5257 64.0064 81.4926 130.1196 138.4122 165.3346 180.5459 184.6134 209.1045 282.6805 311.6586 315.7440 356.6517 392.0382 400.5440 429.2213 451.9924 465.3970 472.4375 505.0169 508.4246 517.9526 524.1651 531.7848 608.8966 613.4976 628.3185 631.4389 645.3799 686.7660 729.0212 759.1269 761.3540 772.5338 820.2924 854.0174 881.3806 915.0934 928.6909 950.0352 971.8384 987.3153 993.9515 1011.8057 1024.6257 1057.4926 1074.8799 1134.4426 1157.8918 1166.0922 1185.3220 1187.7176 1231.3133 1248.7073 1279.0545 1286.9409 1358.3532 1415.4592 1423.8231 1434.1422 1444.9152 1456.9045 1494.3408 1509.8064 1568.3063 1595.1497 1628.3258 2083.0190 3141.3910 3145.9960 3153.1315 3162.3395 3162.8674 3179.2703 3225.9325 3409.0418 6.3532 11.5255 8.4387 9.2379 7.5695 11.3732 8.2312 8.6066 4.2670 7.2234 10.3461 8.1969 6.8322 8.4938 13.6492 4.8817 3.1863 11.7742 9.3605 12.0258 2.5517 7.3126 4.1438 7.8481 9.4038 8.7910 1.3831 6.5412 2.9303 10.0263 6.4655 8.6731 8.5164 5.1617 1.5719 1.6929 1.4419 5.9303 1.4091 1.6711 5.4513 9.9340 1.3461 1.4063 7.5087 1.3794 2.3447 7.1102 2.6718 1.7350 3.0245 1.2703 1.0827 2.3806 2.0006 1.4831 1.8092 9.6841 1.8130 6.3527 5.3982 2.7426 2.7352 4.4377 4.8946 3.6460 6.7914 5.8703 6.7695 13.9374 1.0885 1.0902 1.0920 1.0936 1.0946 1.1004 1.0942 1.0665 0.0013 0.0057 0.0094 0.0223 0.0296 0.1135 0.0929 0.1386 0.0819 0.1450 0.2665 0.3859 0.3910 0.4989 1.0229 0.4421 0.3012 1.2780 1.1267 1.5347 0.3356 1.0988 0.6311 1.2405 1.5223 1.4647 0.3021 1.4505 0.6816 2.3553 1.5867 2.4101 2.6668 1.7526 0.5369 0.5953 0.5716 2.5484 0.6449 0.8245 2.7701 5.2827 0.7491 0.8077 4.3707 0.8320 1.4503 4.6848 1.8188 1.3156 2.3891 1.0177 0.8962 1.9786 1.7871 1.3625 1.7439 9.4499 1.9710 7.4990 6.4478 3.3235 3.3645 5.5497 6.4397 4.8968 9.8417 8.8006 10.5752 35.6302 6.3290 6.3574 6.3968 6.4437 6.4516 6.5533 6.7093 7.3026 0.2205 0.5975 0.3316 1.4887 3.4087 0.6427 0.1388 1.2350 1.0807 2.6350 1.8119 2.2556 3.1344 5.0467 4.2972 6.4785 0.0496 7.5943 9.3159 3.8901 24.3108 0.5301 0.3774 6.2867 16.5330 39.1974 113.5060 1.3467 24.7039 31.9560 7.1141 5.0791 15.1480 6.9855 6.6270 35.1527 52.9749 22.5996 46.8253 17.5633 2.9319 193.5904 1.4696 6.4146 244.3579 0.0589 2.9157 199.6883 52.9656 6.0850 163.6775 19.3467 0.4523 284.1004 15.4906 0.0140 10.0725 237.1827 21.3201 36.8349 40.0411 50.9633 34.5523 150.1482 113.1038 7.7292 33.7376 15.7981 231.6746 638.9527 1.5266 0.2568 1.7577 3.5224 4.9950 17.9297 4.7322 648.6424 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 0.03 -0.07 -0.03 0.04 -0.15 0.08 -0.09 -0.11 0.00 0.00 0.07 -0.01 0.01 -0.06 0.00 0.01 0.16 -0.01 0.02 0.28 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.01 -0.07 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