Gaussian 09 GINC-KIMIK2151 CBGUSER 000151473 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.09960319999993 0 1 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5219.inp" -scrdir="/scratch/" chk=000151473.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 12 12 13 13 9 11 23 14 24 11 7 19 20 7 8 15 16 11 17 9 10 12 13 18 14 21 14 22 1.3405 1.3589 0.981 1.361 0.9727 1.2247 1.4653 1.0196 1.0194 1.5356 1.5033 1.0986 1.0995 1.5197 1.096 1.3888 1.389 1.3948 1.3948 1.0864 1.3949 1.0865 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 7 7 19 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 1 1 8 8 8 13 2 2 4 9 9 14 10 10 14 3 3 12 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 19 20 20 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 8 12 12 13 18 18 4 7 7 14 21 21 14 22 22 12 13 13 111.8628 108.8966 109.5448 109.5241 106.0897 113.4438 109.9535 110.1822 109.0905 108.6741 105.1551 109.4907 106.7048 108.7011 111.2346 111.3137 109.2576 119.707 119.4303 120.8627 120.8475 119.5787 119.5738 119.5635 121.1858 119.2501 122.6372 112.2262 125.1236 120.001 119.2691 120.7299 120.003 119.6657 120.3313 120.0064 119.9975 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 19 19 19 20 20 20 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 1 1 8 8 8 8 18 18 9 9 21 21 10 10 22 22 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 2 4 2 4 2 4 1 12 1 12 13 18 13 18 14 21 14 21 14 22 14 22 3 13 3 13 3 12 3 12 -0.6917 -179.4387 -0.0401 -179.98 175.1691 -64.3435 53.375 59.1985 179.686 -62.5955 -179.246 63.0663 -59.0352 -56.7873 -174.475 63.4235 58.6659 -59.0218 178.8767 89.9867 -90.0173 -32.9487 147.0472 -147.0904 32.9056 145.1897 -33.5203 -95.4473 85.8426 27.8383 -150.8717 -0.0321 179.9875 179.972 -0.0084 -179.9875 -0.2662 0.0084 179.7297 -179.9739 0.0213 0.0067 -179.9981 -0.0067 179.934 -179.7334 0.2073 -179.945 -0.0051 0.0599 179.9998 179.945 0.0051 0.0047 -179.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5057 LenP2D= 17520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00263 0.00330 0.00508 0.01600 0.01622 0.02074 0.02156 0.02157 0.02158 0.02168 0.02177 0.02209 0.02209 0.02245 0.02498 0.04218 0.04809 0.05142 0.05655 0.05846 0.06252 0.09038 0.13170 0.15400 0.15594 0.15840 0.16023 0.16070 0.16423 0.16525 0.17065 0.19035 0.20740 0.21400 0.22384 0.24092 0.24679 0.24996 0.25089 0.25526 0.26056 0.29188 0.33288 0.33805 0.34050 0.34360 0.34990 0.35192 0.35286 0.35840 0.37958 0.41108 0.42348 0.43101 0.44347 0.45007 0.46137 0.46524 0.48243 0.49951 0.50679 0.52268 0.52914 0.55694 0.85168 RFO step: Lambda=-1.37756892D-08. 1 2 0.00085423 0.00000056 0.00000041 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.67681 2.65002 1.88344 2.65300 1.86917 2.36906 2.78960 1.93797 1.93509 2.93027 2.86777 2.08520 2.08963 2.90739 2.08223 2.66401 2.68416 2.65235 2.66207 2.06973 2.67546 2.07041 2.67314 2.06571 1.91089 1.94213 1.99167 2.00347 1.97119 1.97633 1.85179 1.89347 1.93876 1.91127 1.88934 1.92262 1.91563 1.88881 1.92739 1.91362 1.89513 2.12090 2.14243 2.01978 2.06393 2.04525 2.17401 2.13169 2.06584 2.08562 2.13020 1.94755 2.20259 2.05339 2.09186 2.13793 2.08637 2.12027 2.07654 2.14044 2.04165 2.10110 -0.01023 -3.07550 0.00492 -3.13637 -1.08984 1.03599 3.10145 2.87868 -1.27866 0.78679 -3.06035 1.10399 -0.98354 -0.92935 -3.04819 1.14746 1.09729 -1.02156 -3.10909 1.38806 -1.73998 -0.69363 2.46152 -2.77958 0.37557 1.69567 -1.36575 -2.46453 0.75723 -0.36587 2.85590 0.00646 -3.13662 3.13540 -0.00768 3.13526 0.00218 0.00650 -3.12659 -3.13901 0.00395 0.00406 -3.13617 -0.00197 3.13968 3.13101 -0.01052 -3.14023 0.00105 -0.00005 3.14124 3.13930 -0.00200 -0.00236 3.13953 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00012 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00008 -0.00008 0.00004 0.00009 0.00000 -0.00003 -0.00002 0.00009 -0.00022 -0.00005 0.00010 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00018 0.00047 0.00014 0.00012 0.00028 0.00031 0.00019 0.00014 0.00018 0.00005 0.00036 0.00052 0.00039 0.00035 0.00050 0.00037 0.00039 0.00054 0.00041 -0.00022 -0.00022 -0.00022 -0.00022 -0.00018 -0.00018 -0.00188 -0.00157 -0.00185 -0.00154 -0.00170 -0.00139 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00009 0.00002 0.00009 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00008 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00009 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00005 0.00005 0.00011 -0.00007 -0.00010 -0.00003 0.00005 0.00008 -0.00008 -0.00003 0.00008 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00012 -0.00001 -0.00005 -0.00007 -0.00020 -0.00010 -0.00020 -0.00022 -0.00012 -0.00023 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 0.00003 0.00002 0.00002 -0.00019 -0.00017 -0.00029 -0.00028 -0.00027 -0.00025 -0.00011 -0.00025 -0.00001 -0.00015 -0.00001 -0.00014 -0.00012 0.00002 -0.00013 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00010 0.00011 -0.00004 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00004 -0.00002 -0.00011 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00003 0.00012 -0.00003 0.00015 0.00002 -0.00010 -0.00006 0.00003 0.00016 -0.00030 -0.00009 0.00018 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00004 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00030 0.00047 0.00010 0.00005 0.00008 0.00022 -0.00002 -0.00008 0.00006 -0.00018 0.00033 0.00048 0.00035 0.00030 0.00044 0.00032 0.00041 0.00056 0.00043 -0.00041 -0.00039 -0.00051 -0.00050 -0.00044 -0.00043 -0.00199 -0.00181 -0.00187 -0.00169 -0.00171 -0.00153 -0.00010 0.00001 -0.00011 0.00000 0.00003 0.00005 0.00004 0.00006 0.00007 0.00009 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 0.00005 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00003 2.67686 2.65018 1.88344 2.65300 1.86917 2.36905 2.78968 1.93793 1.93507 2.93017 2.86779 2.08519 2.08963 2.90740 2.08222 2.66403 2.68414 2.65234 2.66206 2.06974 2.67546 2.07041 2.67314 2.06571 1.91084 1.94214 1.99167 2.00345 1.97131 1.97630 1.85194 1.89349 1.93866 1.91121 1.88937 1.92278 1.91534 1.88873 1.92757 1.91366 1.89512 2.12088 2.14247 2.01976 2.06391 2.04526 2.17402 2.13172 2.06581 2.08562 2.13013 1.94751 2.20269 2.05338 2.09187 2.13793 2.08637 2.12029 2.07653 2.14045 2.04163 2.10110 -0.00993 -3.07503 0.00502 -3.13632 -1.08977 1.03621 3.10143 2.87860 -1.27861 0.78661 -3.06002 1.10446 -0.98319 -0.92905 -3.04775 1.14778 1.09770 -1.02100 -3.10865 1.38765 -1.74037 -0.69414 2.46102 -2.78002 0.37514 1.69367 -1.36756 -2.46640 0.75555 -0.36758 2.85436 0.00636 -3.13661 3.13529 -0.00768 3.13529 0.00223 0.00654 -3.12653 -3.13894 0.00404 0.00402 -3.13618 -0.00201 3.13966 3.13096 -0.01056 -3.14023 0.00110 -0.00007 3.14126 3.13933 -0.00202 -0.00234 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.006024 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 12 12 13 13 9 11 23 14 24 11 7 19 20 7 8 15 16 11 17 9 10 12 13 18 14 21 14 22 1.4165 1.4023 0.9967 1.4039 0.9891 1.2537 1.4762 1.0255 1.024 1.5506 1.5176 1.1034 1.1058 1.5385 1.1019 1.4097 1.4204 1.4036 1.4087 1.0953 1.4158 1.0956 1.4146 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 11 14 7 7 19 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 1 1 8 8 8 13 2 2 4 9 9 14 10 10 14 3 3 12 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 19 20 20 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 8 12 12 13 18 18 4 7 7 14 21 21 14 22 22 12 13 13 109.4859 111.276 114.1141 114.7906 112.9408 113.2354 106.0998 108.4878 111.0826 109.5075 108.2513 110.158 109.7577 108.2211 110.4313 109.6425 108.583 121.5188 122.7522 115.7248 118.2542 117.1842 124.5615 122.1371 118.3638 119.4973 122.0513 111.5863 126.1994 117.6508 119.855 122.4942 119.5405 121.4824 118.9771 122.6383 116.9777 120.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 24 24 19 19 19 20 20 20 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 1 1 8 8 8 8 18 18 9 9 21 21 10 10 22 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 2 4 2 4 2 4 1 12 1 12 13 18 13 18 14 21 14 21 14 22 14 22 3 13 3 13 3 12 3 -0.5861 -176.2131 0.2822 -179.7006 -62.4435 59.3581 177.6998 164.9363 -73.2621 45.0796 -175.3452 63.2538 -56.3528 -53.2476 -174.6486 65.7448 62.87 -58.5311 -178.1377 79.5298 -99.6936 -39.742 141.0346 -159.2582 21.5184 97.1547 -78.2518 -141.2072 43.3863 -20.9628 163.6307 0.3703 -179.715 179.6453 -0.44 179.6373 0.125 0.3721 -179.1402 -179.852 0.2264 0.2325 -179.6891 -0.1131 179.8905 179.3939 -0.6025 -179.922 0.0602 -0.0026 179.9796 179.8686 -0.1146 -0.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.09960319999993 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156 157 158 159 160 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|16 H 1S|2S|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|24 H 1S|2S 1.13091 0.86137 1.02343 0.90659 1.40555 1.16258 1.37908 0.47744 0.34144 0.47802 1.13230 0.85941 0.95201 0.87212 1.22445 1.07828 1.17229 0.44612 0.27011 0.38857 1.13224 0.85948 0.94775 0.88248 1.04344 1.19116 1.24988 0.26030 0.39094 0.44960 1.13250 0.85917 0.97774 0.83351 1.05742 1.22128 1.11467 0.30716 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2.4117 3.3806 -81.0261 -76.9258 -80.1942 2.0889 -4.2977 1.5990 -1.6441 2.4562 -0.8122 2.0889 -4.2977 1.5990 77.5460 15.9969 2.9738 -15.3934 -63.9187 64.0923 5.1753 5.6097 5.7339 -11.8612 -2547.4219 -755.2378 -300.0004 -32.3948 -31.3141 2.3919 34.8301 -0.9383 3.4820 -587.6037 -477.7923 -159.3399 -10.2482 -34.5930 -21.1429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.09960319999993 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847475 0.000000 4.879700 6.797792 0.000000 5.305825 2.324667 6.711967 0.000000 4.374387 3.256061 7.974787 3.177771 0.000000 2.874010 3.674696 5.781898 2.991983 2.482191 0.000000 3.364041 2.433332 6.545323 2.493385 1.476195 1.550634 0.000000 2.425785 3.956824 4.264358 3.459399 3.844759 1.517558 2.562060 0.000000 1.416507 4.551206 3.722879 4.645656 4.606540 2.554827 3.326807 1.409732 0.000000 3.695978 4.348777 3.697914 3.405218 4.810209 2.579308 3.525248 1.420398 2.396484 0.000000 4.434128 1.402331 6.512460 1.253653 2.466114 2.537152 1.538526 3.070884 4.010353 3.460100 0.000000 2.406879 5.390547 2.473747 5.567531 5.954505 3.872466 4.603975 2.490435 1.403562 2.825210 5.029089 0.000000 4.199105 5.207588 2.402861 4.547313 6.112360 3.878315 4.744555 2.476035 2.782728 1.408706 4.581821 2.455887 0.000000 3.694961 5.671653 1.403908 5.509962 6.594076 4.379183 5.182733 2.861852 2.412228 2.439343 5.256178 1.415791 1.414563 0.000000 2.617235 4.490939 6.264909 4.012042 2.623166 1.103438 2.137994 2.173767 2.762549 3.405542 3.460637 4.135548 4.592386 4.878542 0.000000 3.917136 4.089798 6.241885 2.733939 2.739127 1.105785 2.171331 2.155568 3.428953 2.692052 2.746887 4.627218 4.087907 4.874531 1.790143 0.000000 2.808273 2.456521 6.383185 3.325517 2.100113 2.183407 1.101868 2.786903 3.068778 3.912196 2.159086 4.281161 4.927171 5.074479 2.501316 3.084265 0.000000 4.584248 4.382133 4.570021 2.886184 4.759183 2.779355 3.647785 2.166849 3.391949 1.095254 3.325928 3.920421 2.168736 3.430428 3.713199 2.463781 4.289919 0.000000 5.115581 3.727222 8.388837 3.026862 1.025530 2.763528 2.113735 4.200011 5.177849 4.965712 2.724832 6.515680 6.339948 7.004124 2.986279 2.593616 2.990932 4.696152 0.000000 4.897866 3.215004 8.616505 3.672513 1.024004 3.398507 2.120236 4.643574 5.263537 5.618106 2.840645 6.569374 6.859568 7.267141 3.513760 3.734637 2.376659 5.598242 1.708493 0.000000 2.614527 6.090733 2.773584 6.532045 6.644035 4.722923 5.349823 3.465869 2.168265 3.920244 5.878458 1.095615 3.463509 2.207135 4.821776 5.566707 4.849347 5.015426 7.298239 7.177424 0.000000 5.292023 5.827265 2.597802 4.968903 6.934043 4.765789 5.598433 3.469755 3.875750 2.188094 5.221596 3.437861 1.093127 2.166600 5.541005 4.797299 5.866870 2.518969 7.061385 7.683610 4.361215 0.000000 5.720419 0.996673 7.082236 2.403252 4.049112 4.426765 3.302393 4.603155 5.272841 4.724719 1.972902 5.977978 5.479427 6.059074 5.331470 4.682679 3.439983 4.618617 4.353894 3.987651 6.714741 5.935094 0.000000 4.869066 7.241371 0.989123 7.389144 8.373120 6.240090 6.955858 4.744404 3.927461 4.423964 7.051826 2.540853 3.247206 1.989243 6.604154 6.820716 6.653264 5.379412 8.876473 8.966325 2.422015 3.570655 7.591907 0.000000 1.1409040 0.4074187 0.3527535 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= 156 156 156 156 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5032 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.23D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -728.029656602520 -728.007746282324 0.021910320195 -728.231701618208 -0.223955335883 -728.076087023845 0.155614594363 -728.308538414603 -0.232451390758 -728.332406967997 -0.023868553395 -728.334030977847 -0.001624009850 -728.334123691062 -0.000092713215 -728.334130200201 -0.000006509139 -728.334024990325 0.000105209876 -728.334025167293 -0.000000176968 -728.334025356168 -0.000000188875 -728.334025398547 -0.000000042379 -728.334025428905 -0.000000030358 -728.334025430435 -0.000000001530 -728.334025430495 -0.000000000060 -728.334025430508 -0.000000000012 -728.334025430515 -0.000000000008 -728.334025431 18 7.259906783028e+02 -3.511114361463e+03 1.155332216221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37963774e-01 -5.69293043e-01 9.48841835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014595156 -0.045882642 0.013371895 0.020071414 -0.005272912 0.024034538 0.020706559 0.021692198 -0.000982991 -0.021869713 0.024973368 -0.020758712 -0.007910082 -0.008252231 -0.003293314 0.004621480 -0.001772716 -0.008648265 -0.008041728 -0.002426409 0.000547667 -0.031309764 -0.014670723 -0.007495079 0.025203185 0.048618351 -0.009267187 0.013889609 0.007588852 0.001640827 0.004262266 -0.020504623 -0.000273905 0.000682645 -0.017152048 0.007194042 0.000951354 0.018902656 -0.007205782 -0.016289221 -0.006491338 -0.003235242 -0.003937387 -0.006278896 0.003250890 -0.006874440 0.003381336 -0.000239761 0.014838230 0.001754473 0.008296349 -0.005032391 0.001240140 -0.002958624 -0.011502494 0.006546878 0.002967289 0.001484589 -0.009930071 -0.007947077 0.004925102 -0.005303603 0.003991755 0.004485197 0.004146470 -0.000233935 -0.001623762 0.012028660 -0.000516625 0.012864508 -0.006935169 0.007761249 0.048618351 0.013784094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.360636175937 -728.360673087855 -0.000036911918 -728.360672428127 0.000000659729 -728.360673328163 -0.000000900036 -728.360673356218 -0.000000028055 -728.360673373844 -0.000000017626 -728.360673374269 -0.000000000425 -728.360673374322 -0.000000000054 -728.360673374325 -0.000000000003 -728.360673374 9 7.250219051308e+02 -3.473585709395e+03 1.137337890298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -24.276137 -18.815331 -18.802637 -18.770066 -13.993903 -10.035878 -9.992746 -9.982156 -9.954705 -9.923363 -9.922618 -9.916834 -9.910322 -9.908444 -1.102979 -1.018888 -0.980731 -0.938894 -0.825679 -0.792918 -0.720046 -0.689408 -0.666124 -0.616769 -0.578470 -0.555379 -0.528263 -0.509895 -0.480368 -0.461363 -0.454052 -0.439068 -0.425190 -0.417006 -0.412704 -0.393615 -0.391118 -0.378523 -0.358717 -0.356880 -0.348643 -0.340541 -0.337462 -0.323037 -0.312481 -0.307662 -0.285895 -0.279732 -0.244346 -0.232150 -0.205142 -0.194527 -0.058262 -0.046399 -0.034849 0.022751 0.033653 0.037269 0.067048 0.087983 0.104532 0.109968 0.127997 0.132945 0.140670 0.145270 0.159576 0.165215 0.175873 0.182308 0.186223 0.195065 0.214105 0.216904 0.232417 0.248675 0.264655 0.277792 0.292797 0.298231 0.325064 0.335405 0.341000 0.346204 0.349274 0.357763 0.361509 0.376390 0.380376 0.389988 0.400427 0.412520 0.421621 0.427242 0.440640 0.457846 0.469068 0.480751 0.491663 0.501320 0.506170 0.525504 0.537004 0.563684 0.583890 0.590033 0.609894 0.624751 0.663106 0.665111 0.691376 0.693352 0.705396 0.736099 0.741295 0.767877 0.815299 0.820059 0.839949 0.866046 0.867741 0.892916 0.915594 0.927461 0.951369 0.965438 0.972409 0.980643 0.991511 1.000402 1.029948 1.044170 1.064707 1.106633 1.138910 1.174809 1.208451 1.210763 1.286307 1.362604 1.427193 1.433873 1.629949 1.693789 1.716744 1.940828 22.267589 22.399518 22.501215 22.565521 22.581558 22.636653 22.667894 22.679543 22.768230 31.461100 41.450774 41.506700 41.537009 52.991732 37.167886 29.116131 29.116920 29.117152 22.049132 15.957353 15.956346 15.957520 15.958797 15.954571 15.953374 15.954975 15.954546 15.956200 3.672082 2.509134 2.583015 2.852056 1.770876 1.617604 1.613121 1.746887 1.792103 1.711260 1.642341 1.872709 1.744413 1.746283 1.271100 1.806400 1.509121 1.829607 1.484192 2.087206 1.745621 1.890826 1.402209 1.564504 1.912027 1.894979 2.185823 1.876353 1.618322 1.809889 1.833302 2.259198 1.738186 2.395549 2.342784 1.451194 1.729314 1.828460 2.321848 1.512966 1.781119 1.446185 1.567627 2.505648 1.413107 1.782231 1.519172 1.348166 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12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N C C C C C C C C C H H H H H H H H H H -0.166416 -0.395656 -0.407268 -0.188835 -0.530862 -0.591378 -0.192439 0.313416 0.189311 -0.320487 0.132154 -0.583336 -0.389946 0.355113 0.233534 0.257267 0.262224 0.264454 0.263342 0.263490 0.241005 0.255973 0.378430 0.356909 0.00000 -10.03588 -9.99275 -9.98216 -9.95471 -9.92336 -9.92262 -9.91683 -9.91032 -9.90844 -1.10298 -1.01889 -0.98073 -0.93889 -0.82568 -0.79292 -0.72005 -0.68941 -0.66612 -0.61677 -0.57847 -0.55538 -0.52826 -0.50990 -0.48037 -0.46136 -0.45405 -0.43907 -0.42519 -0.41701 -0.41270 -0.39362 -0.39112 -0.37852 -0.35872 -0.35688 -0.34864 -0.34054 -0.33746 -0.32304 -0.31248 -0.30766 -0.28590 -0.27973 -0.24435 -0.23215 -0.20514 -0.19453 -0.05826 -0.04640 -0.03485 0.02275 0.03365 0.03727 0.06705 0.08798 0.10453 0.10997 0.12800 0.13295 0.14067 0.14527 0.15958 0.16521 0.17587 0.18231 0.18622 0.19507 0.21411 0.21690 0.23242 0.24867 0.26465 0.27779 0.29280 0.29823 0.32506 0.33541 0.34100 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-0.00106 -0.00803 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 16 H 1S 2S 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 24 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|16 H 1S|2S|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|24 H 1S|2S 1.13098 0.86133 1.02494 0.91808 1.39549 1.15501 1.36594 0.48940 0.37721 0.48638 1.13239 0.85935 0.95613 0.88796 1.25488 1.10287 1.08234 0.50909 0.31693 0.31142 1.13231 0.85944 0.94901 0.89867 1.02148 1.18911 1.24355 0.26690 0.41483 0.45389 1.13254 0.85916 0.97601 0.85238 1.02997 1.15888 1.18693 0.38093 0.30671 0.36785 1.15930 0.83116 0.83467 0.76900 0.92857 1.16851 0.97927 0.18815 0.50967 0.18602 1.17424 0.81416 0.72180 0.68626 0.85018 0.95105 0.88323 0.08519 0.24284 0.13847 1.17437 0.81410 0.73581 0.58080 0.81765 0.83757 0.93730 0.02671 0.09139 0.19178 1.17432 0.81401 0.74768 0.40670 0.88966 0.88999 0.83109 -0.08085 -0.09147 0.10625 1.17453 0.81380 0.77718 0.36623 0.93414 0.70129 0.84812 -0.01104 0.06192 0.13645 1.17441 0.81403 0.75502 0.54754 0.91235 0.88889 0.80441 0.10551 0.09285 0.23384 1.17476 0.81387 0.81532 0.25826 0.70580 0.92062 0.77600 0.19188 0.10769 0.05096 1.17424 0.81415 0.73854 0.55543 0.90297 0.89730 0.86472 0.19917 0.13108 0.25572 1.17432 0.81413 0.74752 0.54364 0.89692 0.91324 0.82470 0.07920 0.17925 0.20105 1.17448 0.81404 0.77607 0.32021 0.77437 0.90479 0.84388 -0.00743 -0.02946 0.11095 0.50767 0.23514 0.51048 0.26596 0.51373 0.20360 0.51280 0.22428 0.49880 0.22097 0.49974 0.21144 0.50728 0.24386 0.51054 0.23440 0.47301 0.15302 0.48423 0.15798 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 F O O O N C C C C C C C C C H H H H H H H H H H -0.204756 -0.413354 -0.429195 -0.251347 -0.554309 -0.547424 -0.207460 0.312623 0.197379 -0.328845 0.184842 -0.533320 -0.373981 0.318084 0.257190 0.223556 0.282670 0.262923 0.280225 0.288823 0.248860 0.255059 0.373972 0.357785 0.00000 -3.83627075e-02 5.58690543e-02 5.75740320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0975 0.1420 1.4634 1.4735 -64.5793 -87.3765 -78.6242 -4.4567 1.8884 2.4513 12.2806 -10.5165 -1.7642 -4.4567 1.8884 2.4513 2.7130 29.9155 -2.6190 -0.8207 -31.1765 42.4512 -6.7119 11.4572 9.1706 -14.2113 -2226.1417 -810.4621 -406.1689 -162.2412 181.8997 -98.1323 33.3799 91.0800 28.1631 -640.8537 -475.7247 -158.3418 12.5652 -32.2918 -40.2445 0 -728.3606734 6.962E-9 1.416E-5 9.1303601,-7.8187512,-1.3116089,-3.3134601,1.4039812,1.8224568 C01 [X(C9H10F1N1O3)] -0.0383627 0.0558691 0.5757403 @ -0.000009463 -0.000014716 0.000000566 0.000003889 0.000011654 0.000049580 0.000003168 -0.000001599 0.000002314 0.000009204 0.000008138 0.000002325 -0.000042166 0.000009953 -0.000000330 -0.000022287 -0.000019721 0.000014783 0.000046403 0.000011476 -0.000037125 -0.000004131 0.000011900 -0.000015867 0.000016128 0.000008155 -0.000003745 0.000011542 -0.000010289 0.000014619 -0.000021484 -0.000030362 -0.000028215 -0.000003988 -0.000004819 0.000000640 -0.000004016 0.000007936 0.000001163 -0.000003100 -0.000006427 0.000002184 0.000013253 0.000009285 -0.000011930 0.000000473 0.000014654 0.000001541 -0.000006325 -0.000000537 -0.000005337 -0.000001253 0.000006252 0.000002353 0.000010507 0.000002162 0.000002013 0.000005738 -0.000001213 -0.000003933 -0.000001758 -0.000005220 -0.000004118 0.000004478 -0.000000014 0.000008679 -0.000005035 -0.000000407 0.000002940 0.000000223 -0.000006242 0.000004901 189.09960319999993 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000151473 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.09960319999993 0 1 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000151473-Freq.chk nprocshared=8 mem=21GB #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 000151473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000215 0.000049 0.033358 0.013646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.084285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.8652221829 160 376 160 52 52 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 24 24 24 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 0 189.09960319999993 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847475 0.000000 4.879700 6.797792 0.000000 5.305825 2.324667 6.711968 0.000000 4.374388 3.256062 7.974787 3.177771 0.000000 2.874011 3.674695 5.781898 2.991983 2.482190 0.000000 3.364042 2.433333 6.545323 2.493385 1.476196 1.550633 0.000000 2.425786 3.956824 4.264358 3.459400 3.844759 1.517558 2.562059 0.000000 1.416507 4.551206 3.722879 4.645655 4.606540 2.554827 3.326806 1.409731 0.000000 3.695978 4.348777 3.697914 3.405218 4.810209 2.579309 3.525248 1.420398 2.396484 0.000000 4.434129 1.402331 6.512460 1.253653 2.466114 2.537152 1.538526 3.070885 4.010353 3.460100 0.000000 2.406880 5.390547 2.473746 5.567531 5.954506 3.872467 4.603976 2.490435 1.403563 2.825210 5.029090 0.000000 4.199106 5.207587 2.402861 4.547314 6.112360 3.878316 4.744555 2.476035 2.782728 1.408706 4.581821 2.455886 0.000000 3.694961 5.671652 1.403909 5.509961 6.594076 4.379183 5.182733 2.861852 2.412228 2.439343 5.256179 1.415790 1.414562 0.000000 2.617235 4.490939 6.264909 4.012042 2.623166 1.103438 2.137993 2.173767 2.762549 3.405542 3.460637 4.135548 4.592386 4.878542 0.000000 3.917136 4.089798 6.241885 2.733939 2.739126 1.105785 2.171330 2.155568 3.428953 2.692053 2.746887 4.627218 4.087908 4.874531 1.790142 0.000000 2.808274 2.456521 6.383185 3.325516 2.100114 2.183407 1.101868 2.786903 3.068778 3.912196 2.159086 4.281161 4.927171 5.074479 2.501316 3.084265 0.000000 4.584249 4.382133 4.570022 2.886184 4.759183 2.779355 3.647785 2.166849 3.391949 1.095254 3.325929 3.920421 2.168737 3.430428 3.713199 2.463781 4.289919 0.000000 5.115582 3.727222 8.388837 3.026862 1.025530 2.763528 2.113735 4.200011 5.177848 4.965712 2.724832 6.515680 6.339949 7.004124 2.986279 2.593616 2.990932 4.696152 0.000000 4.897867 3.215004 8.616504 3.672513 1.024004 3.398507 2.120236 4.643574 5.263537 5.618106 2.840644 6.569374 6.859568 7.267140 3.513760 3.734636 2.376660 5.598242 1.708493 0.000000 2.614527 6.090733 2.773584 6.532046 6.644035 4.722923 5.349823 3.465870 2.168266 3.920244 5.878458 1.095615 3.463509 2.207136 4.821777 5.566707 4.849347 5.015427 7.298240 7.177424 0.000000 5.292023 5.827265 2.597803 4.968903 6.934042 4.765788 5.598432 3.469755 3.875750 2.188094 5.221596 3.437860 1.093127 2.166599 5.541005 4.797299 5.866869 2.518968 7.061385 7.683610 4.361215 0.000000 5.720419 0.996673 7.082236 2.403251 4.049112 4.426765 3.302393 4.603155 5.272841 4.724718 1.972901 5.977978 5.479426 6.059074 5.331469 4.682679 3.439983 4.618617 4.353894 3.987651 6.714741 5.935094 0.000000 4.869066 7.241370 0.989123 7.389145 8.373120 6.240090 6.955858 4.744404 3.927462 4.423964 7.051826 2.540852 3.247206 1.989243 6.604154 6.820717 6.653264 5.379413 8.876474 8.966325 2.422015 3.570656 7.591906 0.000000 C9H10FNO3 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 0 189.09960319999993 AuxInfo=1/0/N:10,13,6,12,8,14,9,7,11,1,5,3,2,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.3,14.1/rA:24FOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s1s8;s8;s2s4s7;s9;s10;s3s12s13;s6;s6;s7;s10;s5;s5;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1409039 0.4074187 0.3527535 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= 5460 NPrTT= 28290 LenC2= 5032 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.23D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -728.074948592315 -728.033965404011 0.040983188304 -728.257704525998 -0.223739121987 -728.053113248714 0.204591277284 -728.335092702105 -0.281979453390 -728.358991871749 -0.023899169645 -728.360661157236 -0.001669285487 -728.360728605035 -0.000067447799 -728.360734250091 -0.000005645056 -728.360662334279 0.000071915812 -728.360662219702 0.000000114577 -728.360662586228 -0.000000366526 -728.360662610937 -0.000000024709 -728.360662627418 -0.000000016482 -728.360662628033 -0.000000000615 -728.360662628098 -0.000000000065 -728.360662628114 -0.000000000016 -728.360662628 17 7.250219128791e+02 -3.473585648263e+03 1.137337850573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.30D+02 8.16D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 6.09D+01 1.72D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 3.29D-01 6.42D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 1.52D-04 1.37D-03. 57 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.58D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.22D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 7.18D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.564 13.500 110.349 -15.124 9.949 86.363 232.745 37.050 227.644 -40.571 44.580 164.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.300S Sat Sep 2 17:44:26 2017 -24.27614 -18.81533 -18.80263 -18.77006 -13.99390 -10.03588 -9.99275 -9.98216 -9.95471 -9.92337 -9.92262 -9.91683 -9.91032 -9.90845 -1.10298 -1.01889 -0.98073 -0.93889 -0.82568 -0.79291 -0.72005 -0.68941 -0.66613 -0.61677 -0.57847 -0.55538 -0.52826 -0.50989 -0.48037 -0.46136 -0.45405 -0.43907 -0.42519 -0.41701 -0.41270 -0.39362 -0.39112 -0.37852 -0.35872 -0.35688 -0.34864 -0.34054 -0.33746 -0.32304 -0.31248 -0.30766 -0.28590 -0.27973 -0.24435 -0.23215 -0.20514 -0.19453 -0.05827 -0.04640 -0.03485 0.02276 0.03365 0.03727 0.06705 0.08798 0.10453 0.10997 0.12799 0.13294 0.14067 0.14526 0.15957 0.16522 0.17587 0.18230 0.18622 0.19505 0.21411 0.21690 0.23242 0.24864 0.26462 0.27780 0.29280 0.29821 0.32507 0.33541 0.34100 0.34620 0.34927 0.35776 0.36150 0.37638 0.38037 0.38998 0.40042 0.41251 0.42160 0.42723 0.44063 0.45784 0.46906 0.48076 0.49165 0.50132 0.50616 0.52549 0.53701 0.56368 0.58389 0.59003 0.60989 0.62478 0.66311 0.66514 0.69139 0.69335 0.70538 0.73609 0.74128 0.76787 0.81530 0.82005 0.83996 0.86603 0.86774 0.89291 0.91559 0.92746 0.95136 0.96543 0.97241 0.98064 0.99150 1.00039 1.02994 1.04418 1.06471 1.10663 1.13890 1.17481 1.20845 1.21076 1.28631 1.36261 1.42719 1.43385 1.62995 1.69379 1.71674 1.94084 22.26759 22.39952 22.50122 22.56552 22.58155 22.63665 22.66789 22.67954 22.76823 31.46110 41.45077 41.50670 41.53701 52.99173 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 F O O O N C C C C C C C C C H H H H H H H H H H -0.204772 -0.413323 -0.429207 -0.251344 -0.554265 -0.547676 -0.207422 0.312651 0.197470 -0.328843 0.184793 -0.533377 -0.373998 0.318131 0.257232 0.223603 0.282685 0.262951 0.280218 0.288808 0.248859 0.255079 0.373972 0.357776 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 F O O O N C C C C C C C C C -0.204772 -0.039351 -0.071432 -0.251344 0.014761 -0.066840 0.075263 0.312651 0.197470 -0.065892 0.184793 -0.284518 -0.118920 0.318131 0.00000 7.35820155e-02 -3.54740879e-02 5.73920174e-01 1.39564412e+02 1.35000245e+01 1.10348539e+02 -1.51240254e+01 9.94947129e+00 8.63627041e+01 -8.2873 -1.3035 -0.0005 -0.0004 0.0005 3.9857 24.8677 32.0342 52.9457 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 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 24.3793 32.0301 52.9372 70.9554 131.6362 210.3948 222.2616 239.3732 260.7356 292.5974 303.3007 323.2082 346.8437 357.8487 441.5261 472.4448 475.2774 520.2978 538.1126 582.1615 586.3647 611.3930 628.8563 702.8978 707.1534 721.3226 780.5382 791.9046 821.3596 836.0777 930.1461 953.9131 955.3016 993.7793 1046.0624 1075.3056 1098.5323 1119.4152 1141.0183 1158.8250 1195.5037 1215.7275 1244.7503 1268.0379 1299.0093 1321.4167 1342.7213 1369.4611 1394.7373 1427.4787 1462.9314 1504.0793 1591.7960 1634.9404 1639.4555 1647.2204 3013.7034 3070.1724 3086.7390 3147.9356 3151.3810 3180.0108 3458.7684 3495.4432 3585.7499 3592.2047 6.3770 7.6730 8.4567 4.6728 6.4119 5.2265 6.7637 3.0467 2.7900 2.4659 2.4582 2.5199 1.1202 5.2361 3.1790 3.7426 4.2357 5.0197 5.4433 2.3035 1.6313 3.8485 1.4568 3.3112 3.8349 6.6525 3.3576 2.9987 1.7789 1.5982 3.3186 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