Gaussian 09 GINC-KIMIK2025 CBGUSER 000227098 EM64L-G09RevD.01 8-Jan-2018 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 223.09440319999987 0 1 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3174.inp" -scrdir="/scratch/" chk=000227098.chk nprocshared=4 mem=7500MB #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 000227098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 13 15 15 15 16 16 16 14 9 15 7 7 8 8 10 11 10 13 12 12 14 17 14 18 16 19 20 21 22 23 1.341 1.3633 1.4258 1.2537 1.2537 1.2546 1.2547 1.4221 1.4202 1.395 1.3949 1.3948 1.3949 1.3949 1.0876 1.3948 1.0865 1.5138 1.0971 1.0954 1.0936 1.095 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 5 5 6 2 2 10 7 7 9 8 8 12 10 10 11 9 9 14 1 1 11 2 2 2 16 16 19 15 15 15 21 21 22 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 4 10 10 6 11 11 10 13 13 9 12 12 12 14 14 11 17 17 14 18 18 11 13 13 16 19 20 19 20 20 21 22 23 22 23 23 116.9861 122.1959 118.898 118.9061 122.0526 118.9709 118.9765 121.0682 118.9352 119.9966 120.7441 119.2544 120.0014 119.874 120.1225 120.0035 119.9974 120.1309 119.8716 120.0017 120.9006 119.0959 120.6207 119.3798 119.9994 109.0141 111.0822 108.9228 109.1939 109.7872 108.8276 110.9029 110.6713 110.7104 108.8361 108.6785 106.9262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 15 15 9 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 18 18 2 2 2 19 19 19 20 20 20 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 13 16 19 20 9 12 9 12 12 14 12 14 7 12 7 12 14 18 14 18 11 17 11 17 10 17 10 17 1 13 1 13 1 11 1 11 21 22 23 21 22 23 21 22 23 119.9894 -60.0036 -150.6023 -30.2356 89.6186 -179.9138 0.0041 0.0653 179.9832 -0.008 179.9373 179.9721 -0.0826 -0.0789 -179.9962 179.9141 -0.0033 179.9916 -0.5089 -0.0014 179.498 -179.9049 0.0548 0.0136 179.9733 179.9261 -0.0337 -0.0193 -179.9791 -0.05 -179.9306 179.8952 0.0146 -179.8864 -0.0042 0.6052 -179.5127 -178.1965 -57.3001 61.0798 60.2818 -178.8218 -60.4419 -58.9538 61.9426 -179.6775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5470 LenP2D= 18625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.07D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00379 0.00541 0.01351 0.01818 0.01927 0.01972 0.02102 0.02149 0.02156 0.02158 0.02169 0.02233 0.02607 0.05381 0.05722 0.05822 0.05914 0.08986 0.09771 0.11259 0.14018 0.15337 0.15930 0.15999 0.16068 0.16205 0.22076 0.22663 0.23209 0.24024 0.24950 0.25000 0.25028 0.25069 0.25276 0.27346 0.30415 0.32355 0.33657 0.34078 0.34211 0.34248 0.34331 0.34529 0.35158 0.35526 0.36838 0.38750 0.41827 0.42254 0.43340 0.44984 0.46803 0.47465 0.50253 0.54438 0.56189 0.60143 0.77161 0.81190 0.81784 0.81937 RFO step: Lambda=-3.65632287D-07. 1 2 3 0.00187029 0.00000332 0.00000000 0.00000263 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.62242 2.58703 2.82493 2.44360 2.43019 2.44309 2.43312 2.80367 2.79401 2.71341 2.68184 2.64628 2.66411 2.68248 2.06659 2.64654 2.06358 2.87824 2.09258 2.09335 2.08792 2.08331 2.08310 2.08097 2.17391 2.03885 2.06992 2.17064 2.04285 2.06969 2.07076 2.16000 2.05189 2.13230 2.03825 2.11264 2.05842 2.16227 2.06249 2.11154 2.09386 2.07778 2.10816 2.12240 2.05262 2.13345 2.03056 2.11918 1.85487 1.89204 1.89537 1.95214 1.95423 1.91260 1.91292 1.93586 1.93239 1.89406 1.89539 1.89231 -3.11570 -0.01026 3.13604 -1.04609 1.03072 2.63659 -0.50512 -0.53764 2.60383 -0.03223 3.11256 3.10775 -0.03065 -0.06113 3.08059 3.11436 -0.02711 -3.10203 0.03480 0.00377 3.14061 -3.10720 0.03131 0.03428 -3.11040 3.12756 -0.01098 -0.01705 3.12761 -0.00738 3.13197 3.13741 -0.00642 -3.13086 0.01285 0.01530 -3.12417 3.12878 -1.06336 1.03825 1.06704 -3.12510 -1.02348 -1.08750 1.00354 3.10516 0.00003 0.00018 -0.00010 0.00003 0.00015 0.00020 0.00022 -0.00001 -0.00008 -0.00007 0.00005 -0.00004 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00009 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00013 0.00035 0.00001 0.00012 0.00017 0.00018 0.00021 0.00016 0.00005 -0.00001 0.00020 -0.00008 -0.00018 -0.00007 0.00006 -0.00016 -0.00005 -0.00004 0.00008 0.00006 0.00000 -0.00001 -0.00006 0.00007 -0.00006 -0.00009 0.00015 -0.00006 0.00005 0.00001 0.00009 0.00010 -0.00020 0.00022 -0.00025 0.00002 -0.00005 -0.00002 0.00007 0.00006 0.00003 -0.00009 0.00017 -0.00017 0.00000 0.00007 0.00005 -0.00012 -0.00002 0.00005 0.00018 0.00014 -0.00015 -0.00019 -0.00010 -0.00021 0.00013 -0.00002 0.00011 0.00010 0.00248 0.00235 -0.00039 -0.00021 -0.00031 0.00162 0.00169 0.00174 0.00180 -0.00008 -0.00026 -0.00006 -0.00024 -0.00018 -0.00025 -0.00006 -0.00013 0.00037 0.00035 0.00025 0.00023 -0.00007 -0.00018 0.00000 -0.00011 -0.00015 -0.00004 0.00001 0.00013 0.00035 0.00029 0.00017 0.00011 -0.00030 -0.00025 -0.00028 -0.00023 0.00045 0.00023 0.00030 0.00032 0.00010 0.00017 0.00057 0.00035 0.00042 -0.00007 0.00007 -0.00015 -0.00004 0.00007 0.00015 0.00014 -0.00008 -0.00032 -0.00003 -0.00006 0.00000 0.00010 0.00008 -0.00002 0.00003 0.00004 0.00000 0.00004 0.00005 0.00000 0.00004 -0.00001 -0.00039 0.00003 0.00006 -0.00009 -0.00003 0.00008 -0.00005 0.00008 -0.00016 0.00008 -0.00001 0.00007 -0.00006 0.00007 -0.00003 -0.00003 0.00005 0.00008 -0.00012 0.00002 -0.00008 0.00006 0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00014 0.00002 -0.00005 -0.00012 -0.00006 -0.00014 0.00021 -0.00007 0.00007 -0.00002 0.00053 0.00056 -0.00054 -0.00051 -0.00057 0.00100 0.00086 0.00090 0.00076 -0.00168 -0.00173 -0.00191 -0.00196 0.00036 0.00049 0.00034 0.00048 -0.00030 -0.00014 -0.00028 -0.00011 -0.00021 -0.00018 -0.00035 -0.00031 -0.00004 -0.00008 0.00000 -0.00003 0.00013 0.00024 0.00008 0.00019 0.00006 -0.00005 -0.00010 -0.00021 0.00190 0.00169 0.00171 0.00188 0.00167 0.00169 0.00206 0.00185 0.00187 0.00006 0.00041 -0.00014 0.00008 0.00024 0.00033 0.00034 0.00008 -0.00027 -0.00003 0.00014 -0.00008 -0.00008 0.00001 0.00004 -0.00014 -0.00001 -0.00003 0.00012 0.00011 0.00000 0.00003 -0.00007 -0.00032 -0.00003 -0.00003 0.00006 -0.00008 0.00013 -0.00004 0.00017 -0.00005 -0.00012 0.00021 -0.00018 -0.00004 0.00002 -0.00006 0.00004 0.00010 0.00011 -0.00021 0.00019 -0.00025 0.00006 0.00012 0.00004 -0.00016 0.00001 0.00005 0.00031 0.00016 -0.00019 -0.00031 -0.00015 -0.00035 0.00034 -0.00009 0.00018 0.00008 0.00301 0.00290 -0.00093 -0.00071 -0.00088 0.00261 0.00255 0.00263 0.00257 -0.00176 -0.00198 -0.00197 -0.00220 0.00018 0.00025 0.00028 0.00035 0.00007 0.00022 -0.00003 0.00012 -0.00028 -0.00036 -0.00034 -0.00042 -0.00020 -0.00012 0.00002 0.00009 0.00048 0.00053 0.00025 0.00030 -0.00025 -0.00030 -0.00038 -0.00043 0.00235 0.00192 0.00201 0.00220 0.00176 0.00186 0.00263 0.00220 0.00229 2.62248 2.58744 2.82480 2.44368 2.43043 2.44342 2.43346 2.80375 2.79374 2.71338 2.68198 2.64619 2.66403 2.68249 2.06663 2.64641 2.06357 2.87821 2.09270 2.09347 2.08793 2.08334 2.08303 2.08065 2.17388 2.03882 2.06998 2.17056 2.04297 2.06965 2.07093 2.15994 2.05177 2.13251 2.03807 2.11261 2.05844 2.16222 2.06253 2.11165 2.09397 2.07757 2.10835 2.12214 2.05268 2.13357 2.03061 2.11901 1.85488 1.89209 1.89568 1.95230 1.95403 1.91229 1.91276 1.93550 1.93273 1.89397 1.89557 1.89239 -3.11269 -0.00735 3.13510 -1.04680 1.02984 2.63921 -0.50257 -0.53501 2.60640 -0.03399 3.11057 3.10577 -0.03285 -0.06095 3.08084 3.11464 -0.02676 -3.10196 0.03501 0.00375 3.14072 -3.10748 0.03095 0.03393 -3.11082 3.12736 -0.01110 -0.01703 3.12770 -0.00691 3.13250 3.13766 -0.00612 -3.13111 0.01255 0.01492 -3.12461 3.13112 -1.06145 1.04026 1.06924 -3.12333 -1.02163 -1.08487 1.00574 3.10744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000046 0.007629 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.365215e-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 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 13 15 15 15 16 16 16 14 9 15 7 7 8 8 10 11 10 13 12 12 14 17 14 18 16 19 20 21 22 23 1.3877 1.369 1.4949 1.2931 1.286 1.2928 1.2875 1.4836 1.4785 1.4359 1.4192 1.4003 1.4098 1.4195 1.0936 1.4005 1.092 1.5231 1.1073 1.1078 1.1049 1.1024 1.1023 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 3 3 4 5 5 6 2 2 10 7 7 9 8 8 12 10 10 11 9 9 14 1 1 11 2 2 2 16 16 19 15 15 15 21 21 22 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 4 10 10 6 11 11 10 13 13 9 12 12 12 14 14 11 17 17 14 18 18 11 13 13 16 19 20 19 20 20 21 22 23 22 23 23 119.2311 124.5559 116.8176 118.5974 124.3688 117.0464 118.5848 118.6457 123.7587 117.5649 122.1715 116.7828 121.0456 117.9387 123.8891 118.172 120.9824 119.9693 119.0481 120.7885 121.6044 117.6066 122.2375 116.3426 121.4198 106.2761 108.4058 108.5966 111.8491 111.9689 109.5842 109.602 110.9164 110.7177 108.5214 108.598 108.4214 -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 = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 15 15 9 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 18 18 2 2 2 19 19 19 20 20 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 9 9 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 13 16 19 20 9 12 9 12 12 14 12 14 7 12 7 12 14 18 14 18 11 17 11 17 10 17 10 17 1 13 1 13 1 11 1 11 21 22 23 21 22 23 21 22 -178.5167 -0.5877 179.6816 -59.9365 59.0557 151.0656 -28.9413 -30.8046 149.1885 -1.8468 178.3364 178.0608 -1.756 -3.5023 176.5048 178.4399 -1.553 -177.7335 1.9938 0.2163 179.9436 -178.0293 1.7937 1.964 -178.213 179.1958 -0.6288 -0.9767 179.1987 -0.4231 179.4484 179.7605 -0.368 -179.3852 0.736 0.8769 -179.0019 179.2656 -60.9262 59.4873 61.137 -179.0549 -58.6413 -62.3094 57.4988 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.09440319999987 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737809 0.000000 6.248732 4.078603 0.000000 6.262586 2.469056 2.195133 0.000000 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AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828017 0.000000 6.343192 4.076624 0.000000 6.400351 2.707177 2.283062 0.000000 4.268630 6.355240 4.767907 6.119977 0.000000 2.672101 6.471646 6.278120 7.125018 2.282225 0.000000 5.670230 2.883625 1.293100 1.286002 4.962660 6.088532 0.000000 2.984661 5.710464 5.033101 6.013924 1.292827 1.287550 4.925782 0.000000 3.686124 1.368999 3.644419 2.931825 5.034867 5.116495 2.555684 4.344471 0.000000 4.187744 2.412591 2.367349 2.383585 4.128697 4.822364 1.483636 3.775582 1.435877 0.000000 2.458122 4.234155 4.161255 4.773817 2.365543 2.380230 3.771559 1.478529 2.866969 2.445610 0.000000 3.717848 3.698776 2.765672 3.565989 2.728810 3.637953 2.456529 2.475228 2.469143 1.400349 1.409787 0.000000 2.368957 2.459157 4.778767 4.314378 4.824185 4.285289 3.824630 3.835751 1.419169 2.441666 2.459489 2.815590 0.000000 1.387724 3.724351 4.976828 5.049558 3.687053 2.886677 4.283278 2.557645 2.451557 2.801366 1.419507 2.427367 1.400491 0.000000 5.067825 1.494891 5.560350 4.088971 7.450468 7.171950 4.378111 6.625608 2.471357 3.787569 5.167735 4.939301 2.890347 4.290399 0.000000 6.590412 2.414704 6.141999 4.381391 8.742338 8.638595 4.998508 8.014018 3.710492 4.815443 6.539284 6.111176 4.377313 5.771795 1.523100 0.000000 4.612793 4.574639 2.453150 3.838545 2.359541 3.937457 2.642459 2.656711 3.458530 2.164926 2.163468 1.093591 3.909092 3.418966 5.908241 6.978014 0.000000 2.537412 2.760271 5.764502 5.055379 5.780390 4.921554 4.742039 4.694004 2.197906 3.450602 3.428108 3.906563 1.092002 2.138043 2.583053 4.099648 4.999907 0.000000 4.796100 2.122795 6.094134 4.541568 7.497768 7.036487 4.849968 6.596313 2.754816 4.111618 5.186111 5.133300 2.841806 4.182010 1.107347 2.191218 6.144617 2.345233 0.000000 4.763358 2.125561 5.924375 4.799573 7.447651 6.971062 4.857503 6.540981 2.751967 4.096639 5.140271 5.092218 2.824451 4.146653 1.107755 2.193022 6.095240 2.339184 1.809883 0.000000 7.057217 3.387955 7.230318 5.474276 9.601408 9.297729 6.081120 8.785110 4.587294 5.799086 7.328370 7.039781 5.017712 6.413176 2.160957 1.104882 7.956776 4.520384 2.534569 2.544147 0.000000 7.040138 2.671838 5.909943 4.335057 8.888367 8.937166 4.908626 8.242638 3.975767 4.908295 6.779902 6.228508 4.790854 6.138706 2.175805 1.102441 7.014455 4.640488 3.107521 2.532384 1.791647 0.000000 7.056775 2.656727 6.059410 4.031083 8.916365 8.978235 4.882682 8.274527 3.965620 4.905156 6.802732 6.247192 4.793491 6.154071 2.173218 1.102330 7.040953 4.640343 2.534356 3.106867 1.792419 1.788450 0.000000 0.7658159 0.3457916 0.2415327 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= 168 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5430 LenP2D= 18296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -892.753411290093 -892.864377687254 -0.110966397161 -890.909881173778 1.954496513476 -892.873829155627 -1.963947981849 -892.420038213195 0.453790942432 -893.220721748261 -0.800683535066 -893.222160356074 -0.001438607813 -893.178288952860 0.043871403214 -893.251296014301 -0.073007061441 -893.255523587930 -0.004227573629 -893.255621004553 -0.000097416623 -893.255635827072 -0.000014822519 -893.255637653631 -0.000001826559 -893.255554615432 0.000083038199 -893.255554470137 0.000000145296 -893.255554579095 -0.000000108958 -893.255554776550 -0.000000197455 -893.255554822620 -0.000000046070 -893.255554823609 -0.000000000989 -893.255554824367 -0.000000000758 -893.255554824448 -0.000000000080 -893.255554824459 -0.000000000011 -893.255554824 22 8.908988590601e+02 -4.344969825557e+03 1.436218512034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 983040000 MDV= 867020564 LenX= 867020564 LenY= 866989847 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47960205e+00 1.87944716e+00 -3.18784559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011665073 0.033219975 0.002800295 -0.003136128 -0.016041068 0.019787720 -0.027436698 -0.046815880 -0.008026173 0.046931852 0.004816831 0.004355137 -0.005756113 -0.051893005 -0.006115186 -0.030791219 0.036659591 0.000732210 0.005782921 -0.001602568 0.000735627 -0.007073888 -0.004052063 -0.001068534 0.010825690 0.020263567 0.003430151 -0.022576774 0.003255504 0.002226111 0.016176201 -0.005951261 0.000943162 -0.002530594 -0.007515361 0.000296909 -0.013373045 0.009648616 -0.002294177 0.024514827 -0.003711817 0.001662526 0.017356805 0.023986518 -0.017550350 0.004432544 -0.006257946 0.004159794 -0.001454219 -0.003663131 -0.000586450 0.002063568 0.003951664 0.000825785 -0.006077938 -0.000471021 -0.004965341 -0.001317124 0.009979054 0.000251398 0.002170457 0.005394674 -0.004095975 0.002966561 0.001814064 0.004774919 -0.000032615 -0.005014938 -0.002279557 0.051893005 0.015330514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.289699072813 -893.290243806999 -0.000544734186 -893.290217669351 0.000026137648 -893.290246124317 -0.000028454966 -893.290246998383 -0.000000874066 -893.290250190345 -0.000003191962 -893.290262786535 -0.000012596190 -893.290262446144 0.000000340390 -893.290262773140 -0.000000326996 -893.290262946736 -0.000000173596 -893.290262997743 -0.000000051007 -893.290262999074 -0.000000001331 -893.290263000048 -0.000000000974 -893.290263000071 -0.000000000023 -893.290263000047 0.000000000023 -893.290263000 15 8.895680059645e+02 -4.279454395283e+03 1.404464393968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 983040000 MDV= 867020564 LenX= 867020564 LenY= 866989847 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= 15225 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 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 -24.325149 -18.850929 -18.817720 -18.815546 -18.815241 -18.814047 -14.231221 -14.230430 -10.060786 -10.046066 -10.011107 -10.009735 -10.000810 -9.979319 -9.972845 -9.922322 -1.160739 -1.127677 -1.126520 -1.033486 -0.971380 -0.970692 -0.862648 -0.791291 -0.769841 -0.740377 -0.680806 -0.667412 -0.632192 -0.593564 -0.564542 -0.541126 -0.522425 -0.508138 -0.503557 -0.491229 -0.482977 -0.474353 -0.470283 -0.456117 -0.453706 -0.441492 -0.439456 -0.417941 -0.398886 -0.390790 -0.378121 -0.366693 -0.357547 -0.336348 -0.332091 -0.290876 -0.282149 -0.281168 -0.272921 -0.268966 -0.262330 -0.251051 -0.249463 -0.153627 -0.152703 -0.089992 -0.068736 -0.014869 -0.002292 0.041582 0.048857 0.052893 0.064757 0.071898 0.105929 0.111733 0.127684 0.130757 0.139307 0.140909 0.145621 0.155023 0.161546 0.174513 0.188366 0.199156 0.207828 0.209563 0.233865 0.240378 0.247902 0.254863 0.259254 0.267190 0.287522 0.298854 0.309589 0.316204 0.318632 0.328990 0.332076 0.346539 0.352832 0.359325 0.372918 0.392708 0.397041 0.424255 0.437956 0.456136 0.472804 0.489034 0.501815 0.516209 0.521645 0.529647 0.543561 0.564691 0.569206 0.576979 0.595127 0.624102 0.657026 0.661855 0.663924 0.677952 0.705419 0.724054 0.743503 0.768178 0.779095 0.801026 0.816929 0.837307 0.861948 0.867209 0.884124 0.905883 0.914530 0.937909 0.962228 0.986345 0.997720 1.041156 1.045611 1.051926 1.055831 1.075740 1.117547 1.154653 1.163878 1.244878 1.266980 1.298741 1.356534 1.366062 1.536680 1.548582 1.695269 1.739610 1.758293 1.924552 22.171031 22.457789 22.462940 22.538133 22.594017 22.599549 22.631351 22.709738 31.304859 31.333094 41.432682 41.436297 41.504819 41.530300 41.548448 52.949190 37.166996 29.115106 29.116584 29.116767 29.116519 29.116670 22.046985 22.047136 15.956629 15.956081 15.953650 15.953474 15.959339 15.952849 15.952764 15.956074 3.630983 2.494659 2.517578 2.544781 2.821037 2.817686 1.683813 1.940083 1.828557 1.641457 2.123294 2.142268 1.613637 1.537171 2.415409 1.993460 1.600597 2.504816 2.470006 1.614083 1.714559 1.611111 1.903303 2.295586 1.594188 2.189406 2.347257 1.837302 1.623450 1.510186 1.584689 2.513726 1.336269 2.164613 1.514048 1.749862 2.492623 2.455025 2.404139 2.369625 1.980615 2.616338 2.557086 2.546945 2.565529 1.827261 2.208181 2.725331 2.349896 3.016286 2.174527 1.527421 1.768590 3.025572 2.067735 1.555685 1.351173 2.348612 2.015030 2.217995 2.082561 0.970966 1.372345 2.565852 2.177029 2.383162 2.039393 1.380536 2.414008 1.386266 1.245595 1.464995 1.692705 1.372280 1.499559 1.859214 2.308277 1.846241 1.767002 2.732196 2.390465 1.823753 1.644474 2.316315 2.360016 1.574347 2.295962 2.400270 2.086216 1.894404 2.404315 1.785205 2.333862 2.218863 2.970291 3.143329 2.259629 2.495533 2.316515 2.249199 2.030917 2.579955 2.423594 2.554380 2.504212 2.396301 2.470035 2.291499 2.327909 2.524608 2.444753 2.509774 2.498456 2.652131 2.817894 2.781603 3.153352 2.890218 2.819490 2.943364 2.900975 2.722641 2.889716 2.631718 2.586664 2.684498 2.922660 2.859596 2.791047 3.303418 3.164334 2.680007 2.733292 3.566019 3.335029 3.938654 4.869713 4.956810 5.311471 5.397957 5.429472 6.378172 57.410391 57.402933 57.408293 57.409693 57.388292 57.391061 57.400258 57.384962 80.066782 80.066548 105.852061 105.851084 105.841921 105.839692 105.838073 135.434105 8.895680059645D+02 PT3126.700S Mon Jan 8 08:15:31 2018 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 F O O O O O N N C C C C C C C C H H H H H H H -0.105333 -0.216150 -0.190309 -0.161741 -0.188299 -0.167784 0.020540 0.022709 0.303518 0.311491 0.285916 -0.494539 -0.448930 0.192742 -0.261883 -0.670803 0.350925 0.287868 0.214187 0.217389 0.214562 0.235772 0.248153 0.00000 -18.81405 -14.23122 -14.23043 -10.06079 -10.04607 -10.01111 -10.00973 -10.00081 -9.97932 -9.97284 -9.92232 -1.16074 -1.12768 -1.12652 -1.03349 -0.97138 -0.97069 -0.86265 -0.79129 -0.76984 -0.74038 -0.68081 -0.66741 -0.63219 -0.59356 -0.56454 -0.54113 -0.52242 -0.50814 -0.50356 -0.49123 -0.48298 -0.47435 -0.47028 -0.45612 -0.45371 -0.44149 -0.43946 -0.41794 -0.39889 -0.39079 -0.37812 -0.36669 -0.35755 -0.33635 -0.33209 -0.29088 -0.28215 -0.28117 -0.27292 -0.26897 -0.26233 -0.25105 -0.24946 -0.15363 -0.15270 -0.08999 -0.06874 -0.01487 -0.00229 0.04158 0.04886 0.05289 0.06476 0.07190 0.10593 0.11173 0.12768 0.13076 0.13931 0.14091 0.14562 0.15502 0.16155 0.17451 0.18837 0.19916 0.20783 0.20956 0.23386 0.24038 0.24790 0.25486 0.25925 0.26719 0.28752 0.29885 0.30959 0.31620 0.31863 0.32899 0.33208 0.34654 0.35283 0.35932 0.37292 0.39271 0.39704 0.42425 0.43796 0.45614 0.47280 0.48903 0.50182 0.51621 0.52164 0.52965 0.54356 0.56469 0.56921 0.57698 0.59513 0.62410 0.65703 0.66186 0.66392 0.67795 0.70542 0.72405 0.74350 0.76818 0.77909 0.80103 0.81693 0.83731 0.86195 0.86721 0.88412 0.90588 0.91453 0.93791 0.96223 0.98635 0.99772 1.04116 1.04561 1.05193 1.05583 1.07574 1.11755 1.15465 1.16388 1.24488 1.26698 1.29874 1.35653 1.36606 1.53668 1.54858 1.69527 1.73961 1.75829 1.92455 22.17103 22.45779 22.46294 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13101 0.86125 1.03164 0.91584 1.33661 1.19095 1.38321 0.42589 0.37004 0.49020 1.13236 0.85927 0.95121 0.90384 1.03118 1.12344 1.26955 0.21208 0.27061 0.44441 1.13278 0.85880 0.99333 0.93067 1.22194 1.04876 1.00975 0.39210 0.28391 0.31744 1.13279 0.85877 0.99629 0.92749 0.92859 1.33697 1.01109 0.22675 0.42910 0.31727 1.13277 0.85881 0.99251 0.93037 1.32956 0.90886 1.04514 0.42899 0.20134 0.36923 1.13279 0.85877 0.99557 0.92888 1.18127 1.06454 1.03289 0.33857 0.27800 0.36261 1.15965 0.83051 0.89302 0.64735 0.96906 0.98152 0.96047 0.15764 0.17599 0.21463 1.15965 0.83049 0.89383 0.63852 0.98971 0.95032 0.97311 0.17441 0.05433 0.30926 1.17444 0.81392 0.78047 0.28970 0.79947 0.94413 0.79132 -0.01017 -0.02082 0.17415 1.17429 0.81394 0.75596 0.40268 0.89311 0.81998 0.88314 -0.16090 -0.11686 0.21846 1.17427 0.81401 0.75618 0.37968 0.79633 0.92250 0.88825 -0.06068 -0.18230 0.23272 1.17437 0.81394 0.75724 0.60302 0.91427 0.97390 0.72972 0.16747 0.16026 0.18387 1.17423 0.81414 0.74325 0.55893 0.89516 0.94264 0.83286 0.03725 0.15569 0.28332 1.17451 0.81382 0.78163 0.32661 0.88563 0.78318 0.81654 0.06774 -0.02642 0.16111 1.17445 0.81416 0.75180 0.62269 0.89268 0.71035 0.96933 0.07107 0.07482 0.17378 1.17420 0.81434 0.72517 0.69754 0.84530 0.93420 0.94702 0.10288 0.19744 0.23309 0.49447 0.16670 0.50662 0.19813 0.51354 0.25879 0.51359 0.26074 0.50574 0.27803 0.50725 0.25177 0.50663 0.24632 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 F O O O O O N N C C C C C C C C H H H H H H H -0.136663 -0.197956 -0.189476 -0.165130 -0.197581 -0.173881 0.010169 0.026370 0.263397 0.316206 0.279038 -0.478050 -0.437456 0.215650 -0.255146 -0.671171 0.338823 0.295247 0.227665 0.225677 0.216235 0.240985 0.247047 0.00000 2.09736432e+00 2.21471555e+00 -3.21978262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3310 5.6292 -0.8184 7.7960 -106.0053 -97.6691 -89.4566 16.7359 0.8727 0.5721 -8.2949 0.0412 8.2538 16.7359 0.8727 0.5721 112.5524 61.1166 20.3448 10.1649 47.6541 1.7675 -8.8742 7.2185 -3.7006 -8.3027 -3693.0399 -1594.6347 -149.3881 37.2592 126.3903 13.5876 100.5050 108.7828 78.0728 -861.7788 -576.7337 -278.6090 10.6436 30.9237 -27.2724 0 -893.290263 4.854E-9 7.646E-5 -6.1670915,0.0306226,6.1364689,12.4427512,0.6488198,0.4253267 C01 [X(C8H7F1N2O5)] 2.0973643 2.2147156 -0.3219783 @ -0.000014140 0.000029043 0.000006564 0.000258365 0.000054119 -0.000041734 -0.000044758 -0.000016737 0.000011764 0.000127962 0.000001772 -0.000082311 -0.000068253 -0.000186682 0.000009152 -0.000139864 0.000177305 0.000029516 -0.000110006 0.000015882 0.000056804 0.000279895 0.000025184 -0.000065179 -0.000149831 -0.000082287 -0.000020901 -0.000001499 0.000092865 0.000030760 -0.000015334 -0.000057403 0.000030616 0.000045829 0.000013116 0.000031285 -0.000143508 0.000015046 -0.000004800 0.000043513 0.000021654 -0.000020354 -0.000026320 -0.000141589 0.000073844 0.000013446 -0.000040720 -0.000073215 -0.000027875 -0.000002761 -0.000001782 0.000031891 -0.000019110 -0.000013618 -0.000035852 0.000020948 -0.000021483 0.000006598 0.000064517 0.000004938 -0.000016170 0.000004437 0.000031113 -0.000017195 -0.000006079 0.000014007 0.000003106 0.000017477 0.000015017 223.09440319999987 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227098 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H7FN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.09440319999987 0 1 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21453.inp" -scrdir="/scratch/" chk=000227098-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 000227098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000080 0.133120 0.021079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.585169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.1317244676 174 412 174 59 59 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 23 23 23 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 0 223.09440319999987 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828017 0.000000 6.343192 4.076624 0.000000 6.400351 2.707177 2.283061 0.000000 4.268630 6.355240 4.767907 6.119976 0.000000 2.672101 6.471647 6.278120 7.125018 2.282226 0.000000 5.670231 2.883626 1.293099 1.286002 4.962660 6.088533 0.000000 2.984661 5.710464 5.033101 6.013923 1.292827 1.287550 4.925781 0.000000 3.686124 1.368999 3.644419 2.931824 5.034866 5.116494 2.555685 4.344470 0.000000 4.187744 2.412591 2.367349 2.383584 4.128697 4.822364 1.483636 3.775582 1.435877 0.000000 2.458122 4.234155 4.161255 4.773816 2.365544 2.380230 3.771559 1.478529 2.866968 2.445610 0.000000 3.717848 3.698776 2.765672 3.565989 2.728810 3.637953 2.456529 2.475228 2.469142 1.400349 1.409787 0.000000 2.368957 2.459157 4.778766 4.314378 4.824185 4.285289 3.824630 3.835751 1.419168 2.441666 2.459489 2.815590 0.000000 1.387724 3.724351 4.976829 5.049557 3.687054 2.886677 4.283278 2.557646 2.451556 2.801367 1.419507 2.427367 1.400491 0.000000 5.067825 1.494891 5.560351 4.088971 7.450468 7.171950 4.378112 6.625608 2.471358 3.787569 5.167735 4.939301 2.890347 4.290399 0.000000 6.590412 2.414704 6.141999 4.381391 8.742338 8.638595 4.998508 8.014018 3.710492 4.815443 6.539284 6.111176 4.377313 5.771794 1.523100 0.000000 4.612793 4.574639 2.453150 3.838544 2.359541 3.937457 2.642458 2.656711 3.458529 2.164925 2.163468 1.093591 3.909092 3.418966 5.908241 6.978013 0.000000 2.537412 2.760272 5.764502 5.055379 5.780390 4.921553 4.742039 4.694004 2.197906 3.450602 3.428108 3.906562 1.092002 2.138042 2.583053 4.099648 4.999906 0.000000 4.796101 2.122796 6.094134 4.541568 7.497769 7.036488 4.849969 6.596314 2.754817 4.111618 5.186112 5.133300 2.841807 4.182011 1.107347 2.191217 6.144618 2.345233 0.000000 4.763359 2.125561 5.924375 4.799572 7.447651 6.971062 4.857504 6.540980 2.751967 4.096638 5.140271 5.092217 2.824451 4.146653 1.107755 2.193022 6.095240 2.339184 1.809883 0.000000 7.057216 3.387955 7.230318 5.474276 9.601408 9.297729 6.081121 8.785110 4.587295 5.799086 7.328369 7.039781 5.017712 6.413176 2.160956 1.104882 7.956776 4.520384 2.534569 2.544147 0.000000 7.040137 2.671838 5.909942 4.335057 8.888366 8.937166 4.908626 8.242638 3.975767 4.908295 6.779901 6.228508 4.790854 6.138705 2.175804 1.102441 7.014455 4.640488 3.107520 2.532383 1.791647 0.000000 7.056775 2.656726 6.059410 4.031083 8.916365 8.978235 4.882683 8.274527 3.965620 4.905155 6.802731 6.247192 4.793491 6.154070 2.173217 1.102330 7.040953 4.640343 2.534355 3.106867 1.792419 1.788451 0.000000 C8H7FN2O5 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 0 223.09440319999987 AuxInfo=1/0/N:16,15,13,12,14,11,10,9,1,8,7,5,6,3,4,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23FOO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s1s11s13;s2;s15;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7658158 0.3457917 0.2415327 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= 6105 NPrTT= 32235 LenC2= 5430 LenP2D= 18296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -892.768643939843 -892.932925072445 -0.164281132602 -893.187869588004 -0.254944515560 -891.507808991578 1.680060596426 -893.075742094872 -1.567933103294 -893.169278275263 -0.093536180391 -893.247772175160 -0.078493899896 -893.234954965065 0.012817210094 -893.260703416989 -0.025748451924 -893.287419160675 -0.026715743686 -893.290132966444 -0.002713805769 -893.290248247796 -0.000115281352 -893.290257146475 -0.000008898679 -893.290258858136 -0.000001711661 -893.290247829560 0.000011028577 -893.290247909242 -0.000000079682 -893.290247876615 0.000000032627 -893.290247922044 -0.000000045429 -893.290248006241 -0.000000084197 -893.290248009924 -0.000000003683 -893.290248009920 0.000000000004 -893.290248010060 -0.000000000140 -893.290248010083 -0.000000000022 -893.290248010 23 8.895682197234e+02 -4.279454882493e+03 1.404464690292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594575. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 6.65D+02 1.76D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 9.11D+02 1.13D+01. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 2.15D+00 1.69D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.99D-03 4.45D-03. 61 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 6.40D-07 6.63D-05. 19 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 6.98D-11 8.26D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 1.66D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.136 1.751 145.478 4.885 2.763 59.845 431.513 -1.494 372.253 37.933 19.863 109.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.900S Mon Jan 8 08:20:27 2018 -24.32514 -18.85092 -18.81772 -18.81555 -18.81523 -18.81404 -14.23121 -14.23043 -10.06078 -10.04606 -10.01110 -10.00973 -10.00081 -9.97932 -9.97284 -9.92232 -1.16073 -1.12768 -1.12651 -1.03348 -0.97138 -0.97069 -0.86265 -0.79129 -0.76984 -0.74037 -0.68081 -0.66741 -0.63219 -0.59356 -0.56454 -0.54112 -0.52242 -0.50813 -0.50356 -0.49122 -0.48298 -0.47435 -0.47028 -0.45611 -0.45370 -0.44149 -0.43945 -0.41794 -0.39888 -0.39078 -0.37812 -0.36669 -0.35754 -0.33634 -0.33209 -0.29087 -0.28215 -0.28116 -0.27292 -0.26896 -0.26233 -0.25104 -0.24946 -0.15362 -0.15270 -0.08999 -0.06873 -0.01486 -0.00228 0.04159 0.04886 0.05290 0.06476 0.07190 0.10594 0.11173 0.12769 0.13077 0.13933 0.14092 0.14562 0.15503 0.16155 0.17452 0.18838 0.19916 0.20786 0.20958 0.23391 0.24039 0.24792 0.25486 0.25931 0.26719 0.28756 0.29888 0.30960 0.31622 0.31866 0.32900 0.33209 0.34657 0.35290 0.35932 0.37293 0.39272 0.39706 0.42426 0.43796 0.45614 0.47284 0.48906 0.50185 0.51622 0.52165 0.52967 0.54356 0.56472 0.56923 0.57697 0.59511 0.62408 0.65705 0.66186 0.66394 0.67797 0.70542 0.72404 0.74349 0.76816 0.77911 0.80103 0.81694 0.83731 0.86195 0.86722 0.88414 0.90589 0.91455 0.93790 0.96225 0.98636 0.99772 1.04116 1.04562 1.05194 1.05589 1.07576 1.11762 1.15468 1.16387 1.24489 1.26701 1.29874 1.35654 1.36608 1.53669 1.54860 1.69527 1.73963 1.75831 1.92455 22.17104 22.45779 22.46295 22.53814 22.59402 22.59955 22.63136 22.70974 31.30486 31.33310 41.43269 41.43630 41.50483 41.53030 41.54846 52.94920 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 F O O O O O N N C C C C C C C C H H H H H H H -0.136690 -0.198009 -0.189471 -0.165124 -0.197600 -0.173965 0.010131 0.026444 0.263592 0.316283 0.278890 -0.478055 -0.437439 0.215658 -0.255082 -0.671211 0.338840 0.295225 0.227646 0.225646 0.216241 0.240995 0.247056 0.00000 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 F O O O O O N N C C C C C C C C -0.136690 -0.198009 -0.189471 -0.165124 -0.197600 -0.173965 0.010131 0.026444 0.263592 0.316283 0.278890 -0.139215 -0.142214 0.215658 0.198209 0.033082 0.00000 -2.24710895e+00 -2.08710381e+00 4.50999710e-02 1.99135974e+02 1.75131911e+00 1.45478219e+02 4.88490220e+00 2.76278376e+00 5.98451675e+01 -5.1335 -4.4609 -0.0006 -0.0003 0.0005 2.4983 18.0698 38.9510 43.8125 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 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 18.0301 38.9369 43.8118 84.8599 103.7692 109.3760 144.3719 155.5287 229.6193 233.6151 243.7200 273.7208 312.6907 314.2614 331.1215 390.7720 402.2489 454.9799 505.4983 569.3259 612.3199 627.2569 642.7544 679.1224 712.5434 713.0356 741.4147 755.0847 802.0295 820.4941 849.0623 868.5005 955.3930 1012.9353 1028.6084 1098.9780 1115.9946 1129.1528 1156.9404 1193.8423 1214.4356 1236.6729 1264.4185 1267.6945 1344.3897 1365.3741 1375.4102 1400.5145 1404.9242 1430.6875 1459.9503 1466.1124 1480.0634 1487.9982 1569.1782 1621.0604 2977.9467 3005.2210 3045.7870 3102.5855 3119.0182 3182.1125 3190.5788 15.4897 8.7695 6.8843 7.7153 1.7809 3.9410 5.4619 12.1830 5.8729 1.2811 9.3819 5.4305 7.3019 11.5590 11.3181 7.8025 8.4839 3.4495 8.1732 7.9634 10.0876 5.8736 8.4580 6.4821 6.1282 4.0196 6.8845 12.6568 5.9338 1.2156 1.5709 4.5074 1.4204 2.4563 3.4919 8.0245 2.2713 1.4203 2.1419 11.0065 10.3337 1.3620 1.1465 5.6686 4.5123 1.7351 11.3515 5.0877 1.4346 8.7663 1.0381 1.4311 1.2854 1.5118 9.8829 7.8682 1.0553 1.0369 1.1087 1.0988 1.1020 1.0916 1.0915 0.0030 0.0078 0.0078 0.0327 0.0113 0.0278 0.0671 0.1736 0.1824 0.0412 0.3283 0.2397 0.4206 0.6726 0.7311 0.7020 0.8088 0.4207 1.2305 1.5208 2.2284 1.3616 2.0588 1.7614 1.8332 1.2041 2.2297 4.2517 2.2489 0.4822 0.6673 2.0031 0.7639 1.4849 2.1768 5.7101 1.6666 1.0669 1.6891 9.2426 8.9796 1.2273 1.0800 5.3673 4.8050 1.9058 12.6523 5.8796 1.6683 10.5720 1.3036 1.8125 1.6591 1.9721 14.3377 12.1821 5.5138 5.5172 6.0601 6.2316 6.3165 6.5124 6.5467 0.1586 0.4940 0.2369 0.1053 1.1305 0.4136 9.6834 3.0956 0.1630 1.3394 3.1885 0.6723 0.1246 0.2669 1.1621 1.1507 2.4423 2.4824 1.2454 7.3111 4.6256 10.5351 36.5017 19.4334 1.4905 3.0680 0.4153 20.0113 12.1191 23.2427 18.1860 26.0140 32.9492 40.7510 162.4824 10.3092 2.2186 6.5662 68.2507 450.2958 207.1221 8.2954 0.1439 239.6122 39.2017 8.5202 94.6307 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