Gaussian 09 GINC-KIMIK2020 CBGUSER 000133099 EM64L-G09RevD.01 9-Jul-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 313.00506999999993 0 1 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27158.inp" -scrdir="/scratch/" chk=000133099.chk nprocshared=4 mem=7GB #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 000133099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 14 14 11 12 23 13 24 15 25 13 8 21 22 8 9 16 17 13 18 10 11 12 19 14 15 15 20 2.0921 1.3622 0.9727 1.3581 0.9809 1.3621 0.9726 1.223 1.4641 1.0193 1.0191 1.5348 1.512 1.1005 1.0954 1.5158 1.0955 1.3872 1.3859 1.3947 1.087 1.3949 1.3949 1.395 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 12 13 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 13 7 7 10 9 9 12 1 1 9 2 2 10 3 3 5 11 11 15 4 4 12 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 25 21 22 22 9 16 17 16 17 17 7 13 18 13 18 18 10 11 11 12 19 19 9 14 14 10 15 15 5 8 8 15 20 20 12 14 14 109.043 111.8849 109.0716 110.1544 109.9941 106.7274 112.6568 109.6864 111.6573 108.6239 110.5991 103.1525 109.573 106.7498 107.4611 111.2694 112.1699 109.4013 117.0199 121.7708 121.2093 119.3788 120.763 119.8577 122.53 118.0611 119.4089 119.4714 120.519 120.0096 123.4533 110.5763 125.9572 119.9998 120.584 119.4162 120.5082 119.4983 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 23 23 24 24 25 25 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 1 1 9 9 2 2 10 10 11 11 20 20 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 13 13 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 10 15 5 8 12 14 7 13 18 7 13 18 6 13 18 6 13 18 6 13 18 10 11 10 11 10 11 3 5 3 5 3 5 12 19 12 19 1 14 1 14 2 15 2 15 15 20 15 20 4 14 4 14 4 12 4 12 0.0686 -179.9679 -0.6476 -179.397 -179.9833 -0.0196 -59.6168 60.9848 178.2639 -176.991 -56.3893 60.8898 -159.6564 82.5279 -40.397 79.2197 -38.596 -161.5209 -34.4896 -152.3053 84.7698 -89.9827 89.9986 31.7452 -148.2735 144.2762 -35.7425 145.3988 -33.3121 -95.091 86.198 29.4091 -149.3019 179.9802 -0.2404 -0.0012 179.7781 -0.0166 -179.9811 179.964 -0.0006 179.9636 -0.0001 0.1822 -179.7815 -179.9624 0.033 0.0038 179.9992 0.0034 -179.9601 179.9668 0.0033 -179.969 -0.0051 0.0356 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5576 LenP2D= 19110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 3.77D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00377 0.00615 0.00758 0.01631 0.01831 0.02156 0.02159 0.02164 0.02167 0.02180 0.02183 0.02196 0.02233 0.02253 0.02284 0.02360 0.03675 0.04674 0.04914 0.05425 0.05712 0.06316 0.09325 0.13278 0.13935 0.15411 0.15945 0.15972 0.16002 0.16017 0.16083 0.16176 0.17081 0.19022 0.22188 0.23259 0.23425 0.24469 0.24603 0.25004 0.25041 0.25281 0.25559 0.26366 0.30250 0.30707 0.32760 0.33721 0.34103 0.34503 0.34990 0.35110 0.35891 0.42472 0.43412 0.43755 0.44481 0.45273 0.46479 0.47402 0.48686 0.50590 0.51343 0.52510 0.52837 0.52928 0.53267 0.93240 RFO step: Lambda=-1.63872773D-08. 1 2 0.00068190 0.00000019 0.00000012 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4.08880 2.64504 1.87087 2.64815 1.88320 2.64489 1.87055 2.37111 2.78872 1.93703 1.93424 2.92941 2.87197 2.09092 2.08573 2.90822 2.08314 2.68870 2.67590 2.66086 2.07463 2.67142 2.68826 2.66697 2.07054 1.92434 1.91292 1.92979 1.99719 2.00697 1.97681 1.98362 1.88821 1.85351 1.91126 1.94049 1.88309 1.92175 1.90935 1.88790 1.93621 1.91567 1.89206 2.07982 2.16811 2.03521 2.14207 2.05584 2.08510 2.11916 2.03877 2.12526 2.15301 2.04720 2.08297 2.12866 1.94301 2.20819 2.10262 2.09653 2.08404 2.05154 2.15342 2.07823 0.01939 -3.12239 -0.00701 -3.06633 -3.13751 0.00379 -1.07387 1.05829 3.11600 2.87656 -1.27445 0.78325 -3.04485 1.12214 -0.96843 1.11175 -1.00444 -3.09501 -0.90597 -3.02217 1.17045 -1.62908 1.50151 0.48465 -2.66794 2.56393 -0.58867 1.62086 -1.43387 -2.53884 0.68961 -0.43423 2.79422 3.13082 0.00915 -0.00060 -3.12227 0.00975 -3.13457 3.14060 -0.00372 -3.13638 0.00541 -0.01504 3.12675 -3.14101 0.00239 0.00319 -3.13660 -0.00597 3.13590 3.13544 -0.00588 -3.13957 0.00173 0.00024 3.14154 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00004 -0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00000 -0.00009 0.00001 0.00000 0.00013 0.00012 0.00015 0.00016 0.00015 0.00018 -0.00028 -0.00033 -0.00025 -0.00030 -0.00036 -0.00028 -0.00028 -0.00034 -0.00026 -0.00020 -0.00019 -0.00017 -0.00016 -0.00018 -0.00017 0.00067 0.00057 0.00068 0.00058 0.00060 0.00050 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00003 -0.00003 0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00003 0.00012 0.00003 0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00011 0.00000 -0.00005 -0.00016 -0.00017 0.00000 0.00002 -0.00009 -0.00003 0.00006 0.00005 -0.00002 -0.00004 -0.00006 0.00011 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00006 -0.00012 -0.00008 -0.00068 -0.00058 -0.00068 -0.00020 -0.00010 -0.00020 -0.00016 -0.00017 -0.00022 -0.00013 -0.00015 -0.00020 -0.00015 -0.00017 -0.00022 -0.00007 -0.00028 -0.00007 -0.00028 0.00000 -0.00021 -0.00024 -0.00018 -0.00021 -0.00015 -0.00012 -0.00006 -0.00013 -0.00024 0.00007 -0.00004 0.00003 0.00016 -0.00017 -0.00004 -0.00005 -0.00005 0.00006 0.00006 0.00013 0.00010 0.00000 -0.00003 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00009 0.00002 0.00002 0.00008 -0.00005 0.00000 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00009 0.00000 -0.00007 -0.00016 -0.00017 0.00000 0.00004 -0.00011 -0.00003 0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00006 0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00010 0.00001 -0.00003 -0.00011 -0.00008 -0.00055 -0.00046 -0.00053 -0.00004 0.00005 -0.00002 -0.00044 -0.00051 -0.00047 -0.00043 -0.00050 -0.00047 -0.00044 -0.00051 -0.00047 -0.00028 -0.00048 -0.00025 -0.00044 -0.00018 -0.00038 0.00043 0.00039 0.00047 0.00043 0.00048 0.00044 -0.00012 -0.00026 0.00006 -0.00007 -0.00001 0.00019 -0.00020 -0.00001 -0.00010 -0.00006 0.00003 0.00007 0.00015 0.00012 -0.00004 -0.00006 0.00008 0.00005 0.00004 0.00002 0.00001 0.00003 0.00003 0.00006 4.08880 2.64504 1.87088 2.64810 1.88320 2.64489 1.87055 2.37113 2.78881 1.93705 1.93426 2.92949 2.87192 2.09092 2.08571 2.90815 2.08313 2.68870 2.67588 2.66082 2.07464 2.67141 2.68828 2.66695 2.07054 1.92433 1.91300 1.92979 1.99712 2.00681 1.97664 1.98363 1.88825 1.85340 1.91124 1.94055 1.88312 1.92173 1.90938 1.88788 1.93628 1.91568 1.89200 2.07981 2.16812 2.03520 2.14207 2.05583 2.08511 2.11914 2.03878 2.12527 2.15302 2.04720 2.08297 2.12863 1.94303 2.20820 2.10261 2.09653 2.08404 2.05153 2.15342 2.07824 0.01934 -3.12249 -0.00700 -3.06636 -3.13762 0.00371 -1.07442 1.05783 3.11546 2.87653 -1.27440 0.78323 -3.04529 1.12164 -0.96890 1.11132 -1.00494 -3.09548 -0.90641 -3.02267 1.16998 -1.62936 1.50104 0.48440 -2.66839 2.56374 -0.58905 1.62129 -1.43348 -2.53838 0.69004 -0.43376 2.79466 3.13069 0.00890 -0.00054 -3.12234 0.00974 -3.13438 3.14040 -0.00373 -3.13648 0.00535 -0.01501 3.12682 -3.14086 0.00251 0.00315 -3.13666 -0.00589 3.13595 3.13548 -0.00586 -3.13956 0.00177 0.00027 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.002108 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.025187e-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 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 14 14 11 12 23 13 24 15 25 13 8 21 22 8 9 16 17 13 18 10 11 12 19 14 15 15 20 2.1637 1.3997 0.99 1.4013 0.9965 1.3996 0.9899 1.2547 1.4757 1.025 1.0236 1.5502 1.5198 1.1065 1.1037 1.539 1.1023 1.4228 1.416 1.4081 1.0978 1.4137 1.4226 1.4113 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 12 13 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 13 7 7 10 9 9 12 1 1 9 2 2 10 3 3 5 11 11 15 4 4 12 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 25 21 22 22 9 16 17 16 17 17 7 13 18 13 18 18 10 11 11 12 19 19 9 14 14 10 15 15 5 8 8 15 20 20 12 14 14 110.2567 109.6021 110.5689 114.4307 114.9906 113.2628 113.6532 108.1863 106.1984 109.5073 111.182 107.8931 110.1084 109.3976 108.169 110.9369 109.7596 108.4071 119.165 124.2234 116.6087 122.7317 117.7911 119.4675 121.4186 116.813 121.7682 123.3585 117.2961 119.3454 121.9631 111.3262 126.5198 120.471 120.1223 119.4066 117.5445 123.3816 119.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 23 23 24 24 25 25 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 1 1 9 9 2 2 10 10 11 11 20 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 13 13 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 10 15 5 8 12 14 7 13 18 7 13 18 6 13 18 6 13 18 6 13 18 10 11 10 11 10 11 3 5 3 5 3 5 12 19 12 19 1 14 1 14 2 15 2 15 15 20 15 20 4 14 4 14 4 12 4 1.1112 -178.8998 -0.4015 -175.6877 -179.7662 0.2172 -61.5285 60.6358 178.5334 164.8149 -73.0208 44.8768 -174.4569 64.294 -55.4867 63.6989 -57.5502 -177.3309 -51.9083 -173.1574 67.0619 -93.3393 86.0305 27.7684 -152.8619 146.9022 -33.7281 92.8687 -82.1545 -145.465 39.5118 -24.8798 160.097 179.3826 0.5244 -0.0346 -178.8927 0.5585 -179.5977 179.943 -0.2132 -179.7013 0.3099 -0.8615 179.1497 -179.9664 0.1367 0.183 -179.7139 -0.342 179.6738 179.6474 -0.3367 -179.8839 0.0993 0.0137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.00506999999993 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243380 0.000000 5.516196 4.686314 0.000000 5.381173 2.778141 6.047698 0.000000 6.281089 5.983377 2.274078 7.686174 0.000000 4.415673 6.954999 3.514158 7.766299 2.771159 0.000000 3.341437 4.853450 3.238301 5.646160 3.259670 2.450495 0.000000 3.885493 5.552051 2.364101 6.395822 2.443401 1.464140 1.534793 0.000000 3.068538 3.643133 3.370751 4.134943 4.188245 3.776268 1.512039 2.535694 0.000000 4.374436 2.381233 3.249284 3.663399 4.221675 4.665047 2.473152 3.317243 1.387227 0.000000 2.092148 4.151892 4.320164 3.655650 5.396731 4.487511 2.532482 3.379300 1.385852 2.416055 0.000000 4.881160 1.362235 4.138211 2.393763 5.467242 5.947696 3.764834 4.550614 2.401632 1.394683 2.789696 0.000000 5.270221 5.304995 1.358115 6.702414 1.222994 2.391731 2.518114 1.515755 3.246991 3.421790 4.346807 4.622684 0.000000 3.011385 3.663726 5.023135 2.381684 6.418308 5.809694 3.804252 4.596236 2.400995 2.789759 1.394892 2.415983 5.343861 0.000000 4.335168 2.394001 4.945947 1.362108 6.448103 6.432115 4.284068 5.076434 2.772872 2.415946 2.416074 1.394875 5.458425 1.394953 0.000000 4.330030 4.821187 3.484951 6.064252 2.973680 2.860560 1.100453 2.168990 2.135422 2.577078 3.360091 3.946761 2.609556 4.497459 4.729811 0.000000 2.880161 5.668436 4.250916 6.139642 4.066121 2.554827 1.095414 2.190081 2.156770 3.320411 2.716650 4.500311 3.431173 4.075473 4.800696 1.720324 0.000000 3.472616 5.655562 2.439410 6.110111 3.248928 2.075215 2.196540 1.095540 2.687802 3.567246 3.139532 4.578292 2.144981 4.253684 4.862757 3.078023 2.722424 0.000000 5.223843 2.617383 3.013435 4.543192 3.599606 4.619388 2.662363 3.361678 2.156054 1.087011 3.402096 2.153194 3.063439 3.876764 3.400053 2.360146 3.616152 3.857220 0.000000 3.070402 4.539856 5.932749 2.610781 7.387986 6.537797 4.690727 5.418058 3.392106 3.877487 2.161710 3.397822 6.276440 1.087769 2.149340 5.458289 4.803817 4.946528 4.964481 0.000000 5.071187 7.144646 3.903942 8.215014 2.554529 1.019282 2.652108 2.052082 4.121377 4.868939 5.010195 6.230097 2.597546 6.341297 6.860686 2.662560 2.721512 2.933223 4.638930 7.139068 0.000000 5.104902 7.535424 3.556902 8.376670 2.825128 1.019100 3.344873 2.050035 4.549578 5.349196 5.223645 6.586139 2.558294 6.484781 7.078037 3.743699 3.546546 2.370813 5.256811 7.184335 1.635678 0.000000 6.628494 0.972725 4.376304 3.736436 5.430178 6.726367 4.734607 5.374714 3.764386 2.384069 4.557725 1.914828 4.917579 4.330713 3.193984 4.515177 5.625008 5.631675 2.189268 5.293439 6.805661 7.282308 0.000000 6.482471 4.859100 0.980904 6.517667 2.400479 4.259264 4.066875 3.242987 4.177581 3.800144 5.185622 4.575902 1.949300 5.778364 5.514837 4.126015 5.106834 3.397404 3.361377 6.709036 4.517345 4.198183 4.418456 0.000000 5.200261 3.736399 6.618373 0.972591 8.291365 8.086711 6.038028 6.774701 4.541547 4.330781 3.774127 3.193928 7.244754 2.385076 1.914943 6.573380 6.405421 6.383128 5.296160 2.182380 8.605255 8.695833 4.684699 7.165921 0.000000 0.3895105 0.3432719 0.1931097 -10.04062 -9.97576 -9.97441 -9.95008 -9.94794 -9.92331 -9.92022 -9.91622 -9.91085 -1.04928 -1.00781 -0.99239 -0.96411 -0.83488 -0.80826 -0.72871 -0.71242 -0.67701 -0.64212 -0.63254 -0.59124 -0.56290 -0.54563 -0.51663 -0.49554 -0.48281 -0.45727 -0.44769 -0.43519 -0.42267 -0.41635 -0.40553 -0.39773 -0.38900 -0.36327 -0.34737 -0.34505 -0.34269 -0.33019 -0.32517 -0.31478 -0.30865 -0.29978 -0.29353 -0.25079 -0.24624 -0.23622 -0.21920 -0.19516 -0.18751 -0.05736 -0.05555 -0.04705 -0.02639 0.01935 0.02388 0.03078 0.03928 0.04076 0.05687 0.07163 0.08665 0.10002 0.11791 0.12775 0.13553 0.14788 0.15590 0.16589 0.17895 0.18679 0.20004 0.20696 0.21925 0.22376 0.23469 0.25019 0.26245 0.26974 0.28916 0.30301 0.31011 0.32165 0.33242 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82382 -18.79993 -18.79931 -18.77712 -13.98115 -10.04062 -9.97576 -9.97441 -9.95008 -9.94794 -9.92331 -9.92022 -9.91622 -9.91085 -1.04928 -1.00781 -0.99239 -0.96411 -0.83488 -0.80826 -0.72871 -0.71242 -0.67701 -0.64212 -0.63254 -0.59124 -0.56290 -0.54563 -0.51663 -0.49554 -0.48281 -0.45727 -0.44769 -0.43519 -0.42267 -0.41635 -0.40553 -0.39773 -0.38900 -0.36327 -0.34737 -0.34505 -0.34269 -0.33019 -0.32517 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.03544 0.97089 1.04017 0.75196 1.05337 0.76648 0.34996 0.83572 0.03745 0.01595 0.03236 1.13224 0.85948 0.94837 0.88244 1.19160 1.01089 1.28008 0.38132 0.22781 0.47880 1.13232 0.85938 0.95367 0.87318 1.22011 1.06985 1.18192 0.43658 0.25742 0.40084 1.13224 0.85948 0.94840 0.88268 1.04549 1.16521 1.27175 0.26877 0.34697 0.46991 1.13247 0.85921 0.97453 0.82999 1.06581 1.23264 1.10376 0.29144 0.36451 0.35744 1.15939 0.83097 0.84606 0.78622 0.91475 1.19351 0.95692 0.15086 0.53025 0.13906 1.17421 0.81407 0.72192 0.70657 0.86090 0.95968 0.87852 0.09216 0.30817 0.14517 1.17431 0.81405 0.73816 0.56019 0.84088 0.83796 0.94209 0.00982 0.06491 0.22726 1.17429 0.81391 0.75341 0.32997 0.90232 0.90772 0.81715 -0.09759 -0.43042 0.07768 1.17425 0.81400 0.74420 0.54554 0.90339 0.92651 0.84009 0.12533 0.23602 0.27051 1.17438 0.81387 0.72983 0.76963 0.91376 0.81165 0.85978 0.24017 0.04166 0.30212 1.17430 0.81393 0.77246 0.26529 0.93570 0.79514 0.85955 0.02508 -0.01501 0.16321 1.17462 0.81385 0.81432 0.22171 0.78324 0.92140 0.75515 0.14984 0.13667 0.12045 1.17427 0.81404 0.74712 0.51021 0.91475 0.90877 0.83772 0.12011 0.03650 0.24870 1.17430 0.81397 0.77293 0.26986 0.78754 0.95083 0.85432 0.01731 -0.00611 0.16213 0.51681 0.25125 0.50886 0.20914 0.51557 0.18160 0.51857 0.24823 0.51626 0.24016 0.50621 0.21720 0.51022 0.22311 0.49379 0.14987 0.48003 0.14677 0.49313 0.14821 -0.2691 -1.2447 -0.6144 1.4139 -105.7742 -98.9580 -99.3320 11.0712 0.5572 -1.7674 -4.4195 2.3967 2.0228 11.0712 0.5572 -1.7674 17.7209 -191.7144 9.8637 7.6691 13.6588 -33.7500 -7.3060 -58.0923 -4.8109 -21.1082 -2958.8045 -2090.8287 -315.2604 132.5730 -16.7125 5.6121 25.8462 7.0625 42.1742 -1007.1186 -512.3000 -414.0138 4.8522 44.3701 -3.3375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.00506999999993 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.378865 0.000000 5.575366 5.931442 0.000000 5.535081 2.711697 6.910396 0.000000 6.014878 4.894535 2.323732 6.615553 0.000000 4.757192 7.091240 3.204457 7.994091 3.205638 0.000000 3.449522 5.008507 3.699631 5.791044 2.987247 2.480685 0.000000 3.937850 5.763766 2.429152 6.565751 2.498207 1.475728 1.550178 0.000000 3.143406 3.779258 4.037547 4.273469 3.453900 3.848748 1.519780 2.569665 0.000000 4.454823 2.471691 4.297010 3.702638 3.246615 4.729296 2.538035 3.435555 1.422799 0.000000 2.163699 4.218501 4.772991 3.754762 4.708984 4.694400 2.595297 3.433576 1.416023 2.415417 0.000000 4.981402 1.399695 5.189035 2.413315 4.375634 6.054837 3.855151 4.685070 2.484652 1.408065 2.819557 0.000000 5.138388 5.280397 1.401340 6.513123 1.254737 2.460636 2.544885 1.538962 3.100220 3.349884 4.140369 4.488161 0.000000 3.072372 3.701471 5.595079 2.474742 5.559414 6.028432 3.890328 4.683297 2.472112 2.798440 1.413655 2.442676 5.111972 0.000000 4.421480 2.410204 5.787862 1.399617 5.433959 6.618810 4.393519 5.209147 2.874872 2.443284 2.452269 1.422565 5.268681 1.411301 0.000000 4.471097 4.981845 4.095060 6.210217 2.724140 2.740116 1.106465 2.167483 2.158020 2.647300 3.441625 4.039539 2.744045 4.602518 4.851876 0.000000 2.975581 5.844101 4.509380 6.313174 4.008499 2.612809 1.103722 2.139124 2.177187 3.401089 2.792292 4.612406 3.465992 4.175617 4.927482 1.786867 0.000000 3.343422 6.060584 2.462688 6.436412 3.321270 2.099397 2.184869 1.102350 2.791354 3.828353 3.204358 4.883860 2.157536 4.405969 5.129365 3.082973 2.513731 0.000000 5.307999 2.726189 4.190575 4.581058 2.598408 4.590529 2.698886 3.468120 2.164763 1.097846 3.406481 2.169978 3.090728 3.896184 3.437883 2.391309 3.678194 4.119455 0.000000 3.099640 4.578172 6.372031 2.727797 6.568640 6.786261 4.773348 5.490888 3.459513 3.894117 2.180273 3.435553 6.019384 1.095685 2.170441 5.565829 4.895958 5.052412 4.991857 0.000000 5.513884 7.194021 3.683983 8.387738 3.077597 1.025032 2.759049 2.116535 4.205640 4.890889 5.245790 6.276774 2.731567 6.561245 7.011536 2.592174 2.960715 2.992521 4.541110 7.401128 0.000000 5.236463 7.822630 3.144099 8.648467 3.704597 1.023556 3.397839 2.121724 4.649501 5.528698 5.371574 6.797004 2.834462 6.670472 7.302924 3.734916 3.506232 2.377300 5.408974 7.361298 1.710878 0.000000 6.828337 0.990022 5.747763 3.696075 4.405971 6.875744 4.943988 5.646153 3.946267 2.528931 4.677084 1.974549 5.007041 4.414043 3.247131 4.724208 5.858883 6.100540 2.358045 5.375295 6.852891 7.617727 0.000000 6.480808 5.975156 0.996546 7.183974 2.403193 4.003825 4.452319 3.299875 4.686403 4.672775 5.489370 5.449549 1.973290 6.172979 6.165614 4.689169 5.349816 3.444147 4.424222 6.982423 4.316828 3.924095 5.698866 0.000000 5.415228 3.696269 7.406727 0.989852 7.325167 8.417265 6.249018 7.000876 4.739261 4.418038 3.939842 3.251580 7.088216 2.536426 1.977934 6.785604 6.646915 6.738981 5.380730 2.365467 8.894473 9.033525 4.676697 7.750142 0.000000 0.3732017 0.3319409 0.1922759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5564 LenP2D= 18964. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 4.26D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -714.822080903656 -714.827466673471 -0.005385769815 -715.057066582913 -0.229599909442 -715.024947860925 0.032118721988 -715.127216619979 -0.102268759054 -715.133760328700 -0.006543708721 -715.134044765577 -0.000284436877 -715.134205102265 -0.000160336688 -715.134212238826 -0.000007136562 -715.134212876115 -0.000000637288 -715.134212890330 -0.000000014215 -715.134212903311 -0.000000012982 -715.134212903628 -0.000000000317 -715.134212903661 -0.000000000033 -715.134212903672 -0.000000000010 -715.134212903678 -0.000000000006 -715.134212904 16 7.050490987526e+02 -3.601249779600e+03 1.215080183645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.05855091e-01 -4.89720433e-01 -2.41712449e-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 25 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006140512 0.018320070 -0.002869235 0.027398858 -0.018089444 -0.004682214 0.019220589 -0.004716227 -0.020614876 0.022106861 -0.023366681 -0.001491152 -0.031667090 -0.024633576 0.023771355 -0.005206857 0.012126662 0.001540258 0.009485993 -0.006037194 0.008979452 -0.014734423 0.010632811 0.002975070 -0.038646636 0.005251535 0.014639017 0.013116861 0.001615037 -0.003374110 0.011511070 0.001918197 -0.004485842 -0.013029785 -0.002890660 0.004371809 0.025520989 0.020632922 -0.009137607 -0.001763897 0.005700722 -0.001181324 -0.003623665 0.011891702 -0.001806242 -0.003645261 -0.005861242 0.002122982 -0.005266756 0.008494511 -0.007580489 0.006766367 0.000555358 -0.001758529 -0.004406430 -0.003649132 0.002815258 0.003689705 0.004137325 -0.002109586 -0.003482081 -0.000746090 0.010864557 -0.007631283 0.004366291 -0.008343757 -0.007104227 -0.012235958 0.005544207 -0.003068783 -0.013355355 -0.002276742 0.010600394 0.009938414 -0.005912260 0.038646636 0.012190078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.159325796151 -715.159361190452 -0.000035394300 -715.159359553865 0.000001636586 -715.159361898705 -0.000002344839 -715.159361899567 -0.000000000862 -715.159361912847 -0.000000013280 -715.159361913736 -0.000000000888 -715.159361913817 -0.000000000081 -715.159361913816 0.000000000002 -715.159361913832 -0.000000000017 -715.159361914 10 7.039597737942e+02 -3.568146035448e+03 1.199428953122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819230 -18.800592 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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 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.03665 0.96516 1.03545 0.75717 1.03949 0.78757 0.39197 0.82704 0.03630 0.01487 0.03307 1.13232 0.85941 0.95158 0.89862 1.17828 1.00913 1.26335 0.39110 0.25252 0.46848 1.13238 0.85935 0.95591 0.88883 1.25489 1.10679 1.07918 0.50746 0.31888 0.30642 1.13232 0.85941 0.95199 0.89778 1.02223 1.17072 1.25712 0.27176 0.37355 0.46137 1.13253 0.85917 0.97485 0.85439 1.03253 1.15324 1.19163 0.38646 0.29565 0.37949 1.15929 0.83117 0.83383 0.76754 0.91372 1.18452 0.98013 0.17308 0.51827 0.19068 1.17425 0.81413 0.72124 0.69495 0.84812 0.95358 0.88264 0.07918 0.30878 0.15365 1.17437 0.81409 0.73565 0.57564 0.80795 0.85044 0.93365 0.01636 0.09108 0.18246 1.17436 0.81398 0.75213 0.38392 0.89515 0.88181 0.81333 -0.09384 -0.36317 0.05573 1.17431 0.81403 0.74317 0.56939 0.89757 0.91013 0.83162 0.12088 0.21408 0.27413 1.17451 0.81386 0.73443 0.77255 0.90050 0.77505 0.84934 0.20584 0.09612 0.27428 1.17438 0.81397 0.76863 0.31630 0.92169 0.77950 0.84936 0.04242 0.00068 0.15825 1.17476 0.81386 0.81517 0.25936 0.69771 0.92976 0.77359 0.18936 0.10595 0.05221 1.17431 0.81410 0.74618 0.51399 0.90132 0.89768 0.84231 0.09004 0.03871 0.24363 1.17439 0.81399 0.77043 0.32899 0.77037 0.92901 0.84791 0.01562 0.02620 0.16033 0.51144 0.25764 0.50630 0.22146 0.51267 0.20714 0.50928 0.22557 0.51165 0.24520 0.49890 0.22057 0.49923 0.20862 0.48369 0.15601 0.47290 0.15219 0.48448 0.15719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O O N C C C C C C C C C H H H H H H H H H H 0.075263 -0.404793 -0.410098 -0.398259 -0.259943 -0.552231 -0.630513 -0.181685 0.686594 -0.549321 -0.596483 0.174827 0.188276 -0.262255 0.162758 0.230921 0.272240 0.280187 0.265149 0.243156 0.280531 0.292151 0.360296 0.374907 0.358326 0.00000 -7.53614759e-01 -1.77197514e-01 -3.39932341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9155 -0.4504 -0.8640 2.1491 -92.1591 -102.7929 -99.3663 10.4706 -1.9692 -1.4894 5.9470 -4.6868 -1.2602 10.4706 -1.9692 -1.4894 -51.6000 -172.4848 28.0583 -6.9134 -4.6950 -29.4571 -7.8984 -66.6760 -3.4489 -19.5351 -2603.0358 -2140.7272 -455.0560 250.9719 -151.4329 -3.9366 78.7148 -57.3757 131.1158 -958.0718 -534.6007 -410.5625 29.2308 54.1531 23.5665 0 -715.1593619 5.455E-9 1.583E-5 4.421468,-3.4845371,-0.9369309,7.7846065,-1.4640467,-1.1073297 C01[X(C9H10I1N1O4)] -0.7536148 -0.1771975 -0.3399323 @ 0.000002537 -0.000001695 -0.000007657 0.000008162 -0.000006827 -0.000001353 0.000004745 -0.000003950 0.000028294 0.000000629 -0.000017847 0.000003462 -0.000000505 -0.000027249 0.000016745 -0.000012671 0.000038006 0.000026846 0.000035104 0.000009161 0.000018180 0.000025234 -0.000021813 -0.000023842 -0.000026432 0.000005694 0.000018151 0.000027126 -0.000003873 -0.000020609 0.000018258 -0.000010127 0.000001817 -0.000036012 -0.000007283 0.000007980 -0.000013752 0.000060333 -0.000035243 -0.000000324 -0.000009444 -0.000002631 0.000000131 0.000018874 -0.000009496 0.000007259 0.000001558 0.000000404 -0.000004812 -0.000000893 -0.000016286 -0.000002405 -0.000003216 -0.000002305 -0.000006317 -0.000000060 0.000010724 0.000002304 -0.000007102 -0.000003769 -0.000010305 -0.000004447 -0.000000676 -0.000001562 -0.000002319 -0.000006677 -0.000009141 -0.000003485 0.000006505 -0.000008029 0.000003089 -0.000000945 0.000000778 -0.000005085 -0.000007620 313.00506999999993 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000133099 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.00506999999993 0 1 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11479.inp" -scrdir="/scratch/" chk=000133099-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 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 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| 0.000177 0.000048 0.023366 0.007049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.5979481913 171 395 171 55 55 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.00506999999993 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.378865 0.000000 5.575366 5.931442 0.000000 5.535081 2.711698 6.910397 0.000000 6.014877 4.894535 2.323732 6.615554 0.000000 4.757193 7.091240 3.204457 7.994092 3.205638 0.000000 3.449522 5.008507 3.699631 5.791044 2.987247 2.480685 0.000000 3.937850 5.763766 2.429152 6.565752 2.498207 1.475728 1.550178 0.000000 3.143406 3.779259 4.037546 4.273470 3.453900 3.848748 1.519780 2.569665 0.000000 4.454823 2.471691 4.297011 3.702638 3.246615 4.729296 2.538035 3.435556 1.422799 0.000000 2.163698 4.218501 4.772991 3.754762 4.708984 4.694400 2.595296 3.433576 1.416023 2.415417 0.000000 4.981402 1.399696 5.189035 2.413315 4.375634 6.054838 3.855150 4.685071 2.484652 1.408065 2.819557 0.000000 5.138388 5.280397 1.401340 6.513124 1.254737 2.460636 2.544885 1.538962 3.100220 3.349885 4.140369 4.488161 0.000000 3.072371 3.701471 5.595079 2.474742 5.559413 6.028431 3.890327 4.683296 2.472112 2.798439 1.413654 2.442675 5.111972 0.000000 4.421480 2.410205 5.787863 1.399617 5.433959 6.618811 4.393519 5.209148 2.874872 2.443283 2.452269 1.422565 5.268682 1.411301 0.000000 4.471097 4.981844 4.095060 6.210217 2.724139 2.740116 1.106465 2.167483 2.158020 2.647300 3.441625 4.039539 2.744045 4.602517 4.851876 0.000000 2.975580 5.844100 4.509379 6.313174 4.008498 2.612809 1.103722 2.139124 2.177187 3.401088 2.792292 4.612406 3.465992 4.175616 4.927481 1.786867 0.000000 3.343421 6.060585 2.462688 6.436412 3.321271 2.099398 2.184869 1.102350 2.791354 3.828353 3.204359 4.883860 2.157536 4.405969 5.129366 3.082973 2.513732 0.000000 5.307999 2.726189 4.190575 4.581058 2.598407 4.590529 2.698885 3.468120 2.164762 1.097846 3.406481 2.169978 3.090729 3.896183 3.437883 2.391308 3.678194 4.119455 0.000000 3.099641 4.578172 6.372031 2.727797 6.568639 6.786262 4.773347 5.490888 3.459513 3.894116 2.180272 3.435553 6.019384 1.095685 2.170441 5.565829 4.895958 5.052412 4.991857 0.000000 5.513884 7.194021 3.683983 8.387739 3.077597 1.025032 2.759050 2.116535 4.205640 4.890890 5.245791 6.276774 2.731567 6.561245 7.011537 2.592174 2.960715 2.992521 4.541111 7.401129 0.000000 5.236463 7.822631 3.144099 8.648468 3.704598 1.023557 3.397839 2.121724 4.649501 5.528699 5.371575 6.797005 2.834462 6.670472 7.302925 3.734917 3.506233 2.377300 5.408975 7.361298 1.710878 0.000000 6.828337 0.990022 5.747763 3.696075 4.405971 6.875744 4.943988 5.646153 3.946267 2.528930 4.677084 1.974549 5.007041 4.414043 3.247131 4.724208 5.858882 6.100540 2.358045 5.375294 6.852891 7.617727 0.000000 6.480808 5.975157 0.996546 7.183974 2.403194 4.003825 4.452319 3.299876 4.686402 4.672775 5.489370 5.449549 1.973289 6.172979 6.165614 4.689169 5.349816 3.444147 4.424222 6.982423 4.316828 3.924095 5.698866 0.000000 5.415228 3.696270 7.406727 0.989852 7.325167 8.417265 6.249017 7.000875 4.739260 4.418037 3.939842 3.251580 7.088216 2.536426 1.977933 6.785604 6.646914 6.738980 5.380730 2.365466 8.894473 9.033525 4.676697 7.750142 0.000000 C9H10INO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.00506999999993 AuxInfo=1/0/N:7,10,14,9,11,8,12,15,13,1,6,2,4,3,5/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1/rA:25IOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s1s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s10;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3732017 0.3319409 0.1922759 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= 5995 NPrTT= 30465 LenC2= 5564 LenP2D= 18964. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 4.26D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -714.863926807690 -714.830885208959 0.033041598731 -715.060505662267 -0.229620453308 -714.925351129339 0.135154532928 -715.131482331315 -0.206131201976 -715.158334200290 -0.026851868975 -715.159275585298 -0.000941385008 -715.159367343192 -0.000091757894 -715.159376404511 -0.000009061318 -715.159378264703 -0.000001860192 -715.159378452329 -0.000000187626 -715.159378477332 -0.000000025003 -715.159378480140 -0.000000002808 -715.159378480594 -0.000000000454 -715.159378480621 -0.000000000027 -715.159378480630 -0.000000000009 -715.159378481 16 7.039598637436e+02 -3.568146349952e+03 1.199429159537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 402653184 MDV= 294403959 LenX= 294403959 LenY= 294374277 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652759 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692372. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 4.22D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.15D+02 2.33D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 5.16D-01 9.01D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 4.35D-04 2.34D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 4.72D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 3.53D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.06D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.187 -7.325 194.004 18.729 2.440 88.120 245.769 -28.499 383.632 57.780 -1.380 159.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.100S Sun Jul 9 04:35:49 2017 -18.81922 -18.80059 -18.79759 -18.77475 -13.99752 -10.04063 -9.97992 -9.97682 -9.95842 -9.95634 -9.93085 -9.92502 -9.91696 -9.91062 -1.02326 -0.98697 -0.97038 -0.94306 -0.82937 -0.79550 -0.72162 -0.70023 -0.67104 -0.63532 -0.62188 -0.58191 -0.55408 -0.53313 -0.50609 -0.48655 -0.48165 -0.45007 -0.44697 -0.42845 -0.42016 -0.40654 -0.39239 -0.38394 -0.37705 -0.36018 -0.34743 -0.34310 -0.33923 -0.32025 -0.31696 -0.31408 -0.30074 -0.29919 -0.28413 -0.24959 -0.24367 -0.23749 -0.21850 -0.19924 -0.18879 -0.06987 -0.06289 -0.04629 -0.03576 0.01479 0.02520 0.02989 0.04232 0.04402 0.05247 0.06950 0.08717 0.09547 0.11182 0.12721 0.13134 0.14104 0.15360 0.15886 0.16748 0.17845 0.18648 0.19126 0.20376 0.21306 0.22618 0.23547 0.24682 0.26591 0.27566 0.29550 0.30848 0.31780 0.32553 0.34322 0.34838 0.35137 0.36096 0.37057 0.38014 0.38548 0.39094 0.40460 0.41023 0.41934 0.43141 0.44358 0.44889 0.45522 0.46066 0.49371 0.49982 0.50538 0.51421 0.52334 0.54095 0.55034 0.57731 0.59025 0.61931 0.62244 0.64260 0.66251 0.66440 0.69971 0.70436 0.72576 0.73645 0.75672 0.76261 0.78485 0.78735 0.81653 0.83322 0.86495 0.87593 0.88219 0.90684 0.92115 0.95313 0.96537 0.97503 0.98141 0.99761 1.02695 1.04829 1.09370 1.11317 1.12490 1.15224 1.15838 1.19076 1.23662 1.27067 1.34991 1.39100 1.43995 1.63060 1.70026 1.71824 1.73276 13.39743 22.26528 22.39567 22.51454 22.58105 22.59233 22.65454 22.66493 22.68772 22.78351 31.45889 41.44906 41.51170 41.51584 41.53429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O O N C C C C C C C C C H H H H H H H H H H 0.075234 -0.404786 -0.410152 -0.398255 -0.259981 -0.552223 -0.630647 -0.181825 0.686671 -0.549508 -0.596224 0.174844 0.188467 -0.262404 0.162793 0.230942 0.272270 0.280216 0.265177 0.243181 0.280535 0.292159 0.360287 0.374911 0.358320 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 I O O O O N C C C C C C C C C 0.075234 -0.044498 -0.035241 -0.039935 -0.259981 0.020470 -0.127435 0.098390 0.686671 -0.284331 -0.596224 0.174844 0.188467 -0.019223 0.162793 0.00000 -6.79115644e-01 -3.81043787e-01 3.29258779e-01 1.45186989e+02 -7.32527004e+00 1.94003513e+02 1.87294140e+01 2.43980809e+00 8.81202809e+01 -5.5188 -0.0004 -0.0001 0.0004 2.0381 6.2346 29.7359 36.2365 60.0954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5369 36.2222 60.0510 66.4011 88.8257 139.5904 174.6391 190.1694 226.0142 247.8415 254.9661 285.5708 292.5176 315.2050 336.1675 345.4136 357.5155 385.5702 436.6774 470.9367 482.7586 552.9220 575.5100 579.2554 597.7697 625.0785 651.6657 704.6434 705.5713 743.0987 780.1877 786.3010 820.4120 863.0600 935.8706 976.8743 992.8285 1047.8766 1081.5719 1100.2415 1130.9820 1142.6296 1186.4871 1207.5103 1231.6313 1247.2270 1290.5802 1304.0963 1325.7576 1344.2665 1366.1137 1384.5296 1395.7774 1464.6697 1494.5727 1594.8052 1618.8262 1636.1012 1643.0543 3004.1880 3063.3669 3077.6570 3119.8733 3139.0070 3464.6746 3498.4326 3574.4680 3578.0752 3599.0218 6.8130 7.9904 7.9735 5.5137 7.7337 7.7906 6.7663 6.8658 5.4459 3.5154 4.7215 2.5775 2.8044 2.6070 1.1537 2.1349 1.3942 3.2537 3.2919 3.7695 4.0550 2.9892 1.6068 2.8673 6.6462 1.5421 5.4398 4.0413 3.5286 5.1605 3.9051 4.7659 1.5401 1.4978 2.4586 2.6158 2.9480 2.1780 2.4526 3.3078 1.4335 1.3005 1.6822 1.4410 1.4807 1.5752 3.1173 1.5518 1.5763 1.7259 1.3296 3.3194 6.9465 1.1259 3.5874 6.4300 6.2400 1.2080 4.7273 1.0616 1.0887 1.0977 1.0915 1.0918 1.0446 1.0639 1.0659 1.0663 1.0991 0.0035 0.0062 0.0169 0.0143 0.0360 0.0894 0.1216 0.1463 0.1639 0.1272 0.1808 0.1238 0.1414 0.1526 0.0768 0.1501 0.1050 0.2850 0.3698 0.4926 0.5568 0.5384 0.3136 0.5668 1.3992 0.3550 1.3611 1.1823 1.0350 1.6789 1.4005 1.7361 0.6107 0.6573 1.2687 1.4707 1.7121 1.4091 1.6904 2.3592 1.0803 1.0004 1.3953 1.2379 1.3233 1.4437 3.0592 1.5549 1.6324 1.8375 1.4620 3.7490 7.9735 1.4230 4.7213 9.6356 9.6346 1.9051 7.5192 5.6449 6.0193 6.1262 6.2595 6.3385 7.3877 7.6717 8.0237 8.0430 8.3881 0.5541 1.0474 1.1996 0.4623 0.6409 0.4534 0.3048 1.3105 1.3481 5.9517 3.7734 11.7632 41.5961 4.1334 68.3552 13.5226 135.1533 66.4104 1.0553 65.6793 1.2655 64.0742 170.3675 64.3971 13.5518 108.2801 13.4644 38.2276 0.1704 1.6084 14.4935 14.0607 14.1900 37.3117 23.0109 15.5782 66.4537 213.0772 162.7654 15.3503 168.5064 325.3058 5.6085 8.5444 17.7837 6.3098 48.1577 9.1152 11.2447 16.1133 9.3111 35.2387 31.7190 23.8235 139.5031 12.0073 30.1012 59.1923 146.9510 17.0177 3.0439 8.8392 5.2991 8.8298 5.0805 18.5697 45.4410 48.7292 6.6710 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.01 0.04 0.01 0.02 -0.09 0.41 -0.07 0.09 -0.05 0.01 0.05 0.06 -0.04 0.17 -0.04 0.05 -0.22 0.02 0.02 -0.12 0.05 -0.06 -0.13 0.00 0.02 -0.08 0.01 0.02 -0.10 -0.03 0.01 -0.01 -0.01 0.02 -0.06 0.16 -0.06 0.05 -0.05 0.01 0.03 -0.04 0.01 0.01 -0.01 0.06 -0.08 0.02 0.06 -0.18 0.08 -0.19 -0.22 0.03 0.02 -0.14 -0.07 0.00 0.09 -0.09 0.18 -0.13 -0.01 -0.03 -0.26 0.02 0.02 -0.13 0.48 -0.06 0.22 -0.07 0.00 0.09 0.05 -0.02 -0.03 -0.12 -0.07 0.05 0.25 0.44 0.02 -0.15 -0.02 0.15 -0.09 -0.03 -0.17 -0.10 0.04 0.08 0.00 -0.08 0.00 -0.04 0.02 0.02 -0.01 -0.07 -0.02 -0.04 -0.07 -0.01 -0.01 -0.04 0.00 -0.08 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