Gaussian 09 GINC-KIMIK2069 CBGUSER 000049783 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 592.8314100000002 0 1 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18968.inp" -scrdir="/scratch/" chk=000049783.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049783 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 26 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 18 19 19 19 13 14 15 17 26 16 17 18 10 18 20 16 24 25 13 14 13 15 16 14 15 17 19 21 22 23 2.1304 2.1304 2.1297 1.3577 0.981 1.2387 1.2299 1.2267 1.4024 1.3968 1.0178 1.3874 1.0151 1.0145 1.395 1.3949 1.395 1.3949 1.4639 1.3949 1.3951 1.4638 1.5081 1.0938 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 17 10 10 18 16 16 24 8 8 13 13 13 15 14 14 15 1 1 10 2 2 10 3 3 11 5 5 9 4 4 6 7 7 8 18 18 18 21 21 22 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 26 18 20 20 24 25 25 13 14 14 15 16 16 15 17 17 10 11 11 10 12 12 11 12 12 9 11 11 6 12 12 8 19 19 21 22 23 22 23 23 111.8982 127.8935 114.4064 117.3201 122.122 120.9614 116.9166 120.0053 120.0011 119.9937 119.9877 119.985 120.0273 119.9987 119.9777 120.0236 119.9304 120.0587 120.0109 119.9387 120.0576 120.0036 119.9968 119.9978 120.0053 121.5785 121.0401 117.3751 122.8314 112.1113 125.0574 127.671 120.7998 111.529 110.0902 109.7777 109.5797 108.7553 109.5301 109.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 18 18 20 20 10 10 20 20 24 24 25 25 8 8 14 14 8 8 13 13 15 15 16 16 13 13 16 16 13 13 15 15 15 15 17 17 14 14 17 17 14 14 15 15 7 7 7 8 8 8 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 17 17 10 10 10 10 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 12 13 14 13 14 7 19 7 19 5 11 5 11 1 11 1 11 2 12 2 12 1 10 1 10 3 12 3 12 5 9 5 9 2 10 2 10 3 11 3 11 4 6 4 6 21 22 23 21 22 23 -0.0148 -179.9654 90.0103 -90.024 -82.6541 97.3117 0.1846 -179.9988 172.6647 -7.5186 179.4924 0.3927 -0.4753 -179.575 -0.0019 179.9953 -179.9677 0.0296 0.0712 -179.9625 -179.9631 0.0033 179.9496 -0.0476 -0.0375 179.9653 179.9997 0.0328 -0.0132 -179.9801 90.8882 -90.0069 -89.0988 90.006 179.9483 -0.0181 -0.0345 179.9992 -179.9669 0.0 0.0159 179.9828 89.9232 -90.0261 -90.0596 89.9911 126.9047 7.2127 -112.5712 -52.9263 -172.6184 67.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 7875 NPrTT= 39435 LenC2= 7165 LenP2D= 23576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.89D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00268 0.00372 0.01140 0.01705 0.01788 0.01853 0.01865 0.01893 0.01903 0.02035 0.02082 0.02105 0.02184 0.02230 0.02252 0.02575 0.02954 0.03319 0.04041 0.05210 0.06974 0.07501 0.12777 0.13104 0.13121 0.14842 0.15497 0.15987 0.16041 0.16155 0.16180 0.16461 0.18319 0.20932 0.24242 0.24724 0.24903 0.24931 0.24982 0.24998 0.25036 0.25082 0.25154 0.25603 0.26082 0.26386 0.29350 0.31656 0.34132 0.34409 0.34446 0.34667 0.36407 0.36768 0.42614 0.42964 0.44257 0.44743 0.45131 0.45312 0.45985 0.46325 0.46622 0.47199 0.48035 0.49023 0.51392 0.53025 0.86284 0.89313 0.91073 RFO step: Lambda=-4.33877378D-08. 1 2 0.00058882 0.00000032 0.00000025 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 4.05433 4.06296 4.06338 2.63483 1.88400 2.38460 2.35640 2.38004 2.68917 2.66227 1.93297 2.60494 1.92673 1.92852 2.68951 2.68680 2.67766 2.67642 2.88608 2.67291 2.67704 2.85249 2.87741 2.08665 2.08012 2.08984 1.91280 2.14838 2.06010 2.06218 2.12406 2.07399 2.08397 2.11999 2.10400 2.05920 2.07273 2.10638 2.10263 2.07128 2.10292 2.10889 2.08087 2.08092 2.11988 2.07194 2.08684 2.12436 2.08866 2.07765 2.11680 2.16133 2.13371 1.98812 2.15561 1.93569 2.19187 2.13208 2.15592 1.99470 1.97858 1.90168 1.90031 1.90942 1.88926 1.88224 -0.01385 3.13415 1.19513 -1.94724 -2.11914 1.02167 -0.01604 -3.12507 -2.98477 0.18940 -3.10802 0.04086 -0.01869 3.13019 0.12342 -3.07785 -3.01741 0.06450 -0.01088 3.12094 3.12996 -0.02141 3.02651 -0.05540 -0.05771 -3.13962 -3.12601 0.00231 -0.04167 3.08665 1.64064 -1.50811 -1.44260 1.69184 3.10248 -0.02926 -0.05420 3.09725 -3.11567 0.03912 0.04106 -3.08734 1.61771 -1.51732 -1.53930 1.60886 2.72650 0.59591 -1.45278 -0.44816 -2.57876 1.65574 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00001 0.00005 0.00004 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00016 -0.00001 0.00001 0.00004 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00023 0.00010 0.00015 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00008 0.00004 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00006 0.00006 0.00003 0.00010 -0.00013 -0.00005 0.00007 -0.00003 -0.00011 -0.00001 0.00007 -0.00003 0.00001 0.00008 -0.00007 -0.00014 -0.00006 0.00005 0.00008 0.00019 0.00014 0.00010 0.00001 -0.00003 0.00005 -0.00002 0.00008 0.00001 -0.00008 0.00005 -0.00019 -0.00006 0.00023 -0.00005 0.00034 0.00006 0.00017 0.00005 0.00031 0.00019 0.00024 -0.00003 0.00010 -0.00017 -0.00058 -0.00051 -0.00044 -0.00037 -0.00032 -0.00004 -0.00041 -0.00012 -0.00025 0.00002 -0.00017 0.00010 0.00119 0.00112 0.00110 0.00103 -0.00184 -0.00173 -0.00185 -0.00180 -0.00169 -0.00182 -0.00001 -0.00001 0.00005 -0.00011 -0.00002 0.00002 0.00005 0.00005 0.00010 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00008 0.00007 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00009 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00003 0.00006 -0.00009 0.00001 -0.00004 0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00004 -0.00004 -0.00009 -0.00006 0.00030 0.00031 0.00036 0.00037 -0.00012 -0.00018 -0.00017 -0.00023 -0.00017 0.00013 -0.00009 0.00021 -0.00018 0.00024 -0.00019 0.00023 -0.00009 -0.00017 -0.00008 -0.00016 0.00031 -0.00012 0.00018 -0.00025 0.00007 -0.00006 0.00019 0.00006 0.00032 0.00003 0.00019 -0.00010 -0.00009 -0.00001 -0.00009 -0.00001 0.00000 0.00013 -0.00001 0.00012 0.00025 0.00028 0.00025 0.00028 0.00057 0.00051 0.00054 0.00064 0.00058 0.00061 -0.00002 -0.00002 0.00006 -0.00026 -0.00004 0.00003 0.00008 0.00003 0.00015 -0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00009 0.00005 0.00003 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00011 -0.00020 0.00002 0.00022 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00005 -0.00002 -0.00004 0.00006 -0.00007 0.00000 0.00007 0.00009 -0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00006 0.00000 0.00005 0.00001 -0.00004 0.00003 0.00006 0.00016 -0.00022 -0.00004 0.00003 0.00001 -0.00006 0.00002 0.00006 -0.00002 -0.00003 0.00004 -0.00016 -0.00019 0.00024 0.00036 0.00044 0.00056 0.00003 -0.00008 -0.00016 -0.00027 -0.00012 0.00011 -0.00001 0.00022 -0.00026 0.00029 -0.00038 0.00017 0.00014 -0.00023 0.00026 -0.00011 0.00048 -0.00007 0.00049 -0.00006 0.00031 -0.00009 0.00029 -0.00010 -0.00026 -0.00048 -0.00024 -0.00047 -0.00042 -0.00005 -0.00050 -0.00012 -0.00025 0.00015 -0.00017 0.00022 0.00144 0.00140 0.00136 0.00132 -0.00127 -0.00122 -0.00131 -0.00117 -0.00112 -0.00121 4.05430 4.06294 4.06344 2.63457 1.88396 2.38463 2.35648 2.38006 2.68932 2.66220 1.93296 2.60493 1.92674 1.92852 2.68949 2.68676 2.67767 2.67644 2.88600 2.67296 2.67707 2.85245 2.87738 2.08667 2.08011 2.08986 1.91291 2.14818 2.06012 2.06240 2.12405 2.07404 2.08393 2.11999 2.10394 2.05925 2.07271 2.10634 2.10269 2.07121 2.10292 2.10895 2.08096 2.08089 2.11984 2.07190 2.08687 2.12437 2.08860 2.07765 2.11685 2.16134 2.13367 1.98815 2.15567 1.93585 2.19165 2.13204 2.15595 1.99471 1.97852 1.90170 1.90037 1.90941 1.88923 1.88228 -0.01401 3.13395 1.19537 -1.94688 -2.11870 1.02224 -0.01602 -3.12515 -2.98493 0.18913 -3.10815 0.04096 -0.01869 3.13042 0.12316 -3.07756 -3.01779 0.06467 -0.01073 3.12071 3.13022 -0.02151 3.02698 -0.05547 -0.05722 -3.13968 -3.12570 0.00222 -0.04137 3.08655 1.64038 -1.50860 -1.44284 1.69137 3.10206 -0.02930 -0.05469 3.09713 -3.11592 0.03927 0.04089 -3.08711 1.61914 -1.51592 -1.53794 1.61018 2.72523 0.59468 -1.45409 -0.44933 -2.57988 1.65453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.002536 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.081607e-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 R26 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 18 19 19 19 13 14 15 17 26 16 17 18 10 18 20 16 24 25 13 14 13 15 16 14 15 17 19 21 22 23 2.1455 2.15 2.1502 1.3943 0.997 1.2619 1.247 1.2595 1.423 1.4088 1.0229 1.3785 1.0196 1.0205 1.4232 1.4218 1.417 1.4163 1.5272 1.4144 1.4166 1.5095 1.5227 1.1042 1.1008 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 17 10 10 18 16 16 24 8 8 13 13 13 15 14 14 15 1 1 10 2 2 10 3 3 11 5 5 9 4 4 6 7 7 8 18 18 18 21 21 22 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 26 18 20 20 24 25 25 13 14 14 15 16 16 15 17 17 10 11 11 10 12 12 11 12 12 9 11 11 6 12 12 8 19 19 21 22 23 22 23 23 109.5956 123.0933 118.0353 118.1543 121.6994 118.8311 119.4025 121.4665 120.5501 117.9834 118.759 120.6868 120.4717 118.6756 120.4883 120.8303 119.2253 119.2277 121.46 118.7137 119.5669 121.7171 119.6712 119.0408 121.2838 123.835 122.2524 113.9111 123.5073 110.9067 125.5849 122.159 123.5253 114.2876 113.3643 108.9584 108.88 109.4019 108.2468 107.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 18 18 20 20 10 10 20 20 24 24 25 25 8 8 14 14 8 8 13 13 15 15 16 16 13 13 16 16 13 13 15 15 15 15 17 17 14 14 17 17 14 14 15 15 7 7 7 8 8 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 17 17 10 10 10 10 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 6 12 13 14 13 14 7 19 7 19 5 11 5 11 1 11 1 11 2 12 2 12 1 10 1 10 3 12 3 12 5 9 5 9 2 10 2 10 3 11 3 11 4 6 4 6 21 22 23 21 22 -0.7935 179.5733 68.4759 -111.5687 -121.4178 58.5376 -0.9193 -179.0532 -171.0145 10.8516 -178.0767 2.3409 -1.0706 179.347 7.0715 -176.3479 -172.885 3.6956 -0.6233 178.8165 179.3336 -1.2265 173.4061 -3.1744 -3.3065 -179.8871 -179.1073 0.1322 -2.3874 176.8521 94.0016 -86.4086 -82.6547 96.9352 177.7589 -1.6762 -3.1053 177.4595 -178.5145 2.2413 2.3528 -176.8913 92.6879 -86.9361 -88.1952 92.1809 156.2172 34.1429 -83.2381 -25.6778 -147.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 592.8314100000002 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103726 0.000000 6.106657 6.106568 0.000000 7.009116 3.671566 3.673660 0.000000 3.683137 7.103273 3.655008 6.377666 0.000000 7.161523 3.687345 3.686125 2.273024 6.109774 0.000000 4.134298 4.128838 7.246088 5.908173 6.819917 6.835716 0.000000 3.221877 3.221861 6.322064 5.493555 5.572111 5.614151 2.355901 0.000000 3.722966 7.129033 3.721407 5.948394 2.293273 6.513824 6.024419 5.599183 0.000000 3.074182 3.074153 4.919667 4.424741 4.497300 4.543395 3.010901 1.402397 4.535231 0.000000 3.076033 4.920442 3.074420 4.426032 2.355277 4.543929 4.805561 3.697961 2.436355 2.416365 0.000000 4.920258 3.075870 3.074557 2.341434 4.488703 2.392438 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03768 0.96613 0.99269 0.77449 1.05834 0.68567 0.40073 0.82688 0.03064 0.01838 0.02795 1.03759 0.96681 0.98721 0.77603 1.06210 0.68086 0.40332 0.82777 0.02693 0.01890 0.02653 1.03805 0.96751 0.68678 1.08664 1.05801 0.28062 0.79859 0.81704 0.00957 0.02982 0.02438 1.13230 0.85942 0.95437 0.86545 1.22748 1.11755 1.12772 0.44903 0.31469 0.30965 1.13250 0.85918 0.97572 0.85444 1.06065 1.18377 1.14212 0.33329 0.36208 0.28180 1.13253 0.85914 0.97874 0.85421 1.04487 1.17171 1.16479 0.32421 0.33960 0.30021 1.13247 0.85921 0.97481 0.84178 1.32621 1.01399 1.05922 0.42581 0.36459 0.19699 1.15908 0.83112 0.81694 0.72845 0.94985 1.21552 0.98117 0.09312 0.53252 0.18711 1.15915 0.83129 0.83032 0.70964 1.12838 1.04052 0.97017 0.44576 0.29774 0.16504 1.17426 0.81396 0.76026 0.25611 0.84690 0.92886 0.84356 0.01218 -0.56305 0.14889 1.17422 0.81383 0.76072 0.31357 0.91519 0.92624 0.82028 -0.37205 -0.14466 0.15353 1.17421 0.81383 0.76157 0.30459 0.91573 0.91570 0.83193 -0.42685 -0.16529 0.13286 1.17449 0.81372 0.73778 0.78742 0.90526 0.83155 0.81270 0.27131 0.09876 0.29843 1.17448 0.81371 0.73812 0.79851 0.90012 0.83467 0.81454 0.26750 0.11105 0.29178 1.17445 0.81375 0.73208 0.82188 0.80977 0.93091 0.81321 0.08056 0.35120 0.29474 1.17445 0.81389 0.78745 0.26775 0.79711 0.87420 0.85104 0.18587 0.16760 0.06037 1.17450 0.81376 0.80218 0.27059 0.79192 0.88631 0.81434 0.22049 0.18494 0.09043 1.17455 0.81415 0.79543 0.21636 0.89349 0.72756 0.86643 0.09904 0.14783 0.05703 1.17415 0.81426 0.72801 0.71331 0.88682 0.93346 0.94075 0.16773 0.19620 0.24645 0.49283 0.16743 0.51067 0.24859 0.50752 0.22433 0.50966 0.24452 0.49235 0.17038 0.48879 0.16616 0.47548 0.12774 1.4075 -0.0294 -1.3973 1.9835 -141.4900 -141.4800 -156.5182 -2.3422 27.3604 4.7459 5.0060 5.0161 -10.0222 -2.3422 27.3604 4.7459 36.4316 23.4202 -24.5333 16.7953 9.4649 -1.9458 -2.9324 -11.0816 -78.6045 -7.4597 -4918.5114 -3883.3689 -584.4874 -37.8841 77.2093 -40.1551 -3.3473 -72.7860 25.4794 -1523.9596 -1052.8038 -804.5213 -3.2902 160.0708 11.2065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.153738 0.000000 6.157360 6.157107 0.000000 7.177024 3.747525 3.666942 0.000000 3.774920 7.243695 3.661291 6.477219 0.000000 7.210159 3.733724 3.798989 2.327771 6.205163 0.000000 3.528354 4.683883 7.004500 6.269920 6.343310 7.104197 0.000000 3.285623 3.245937 6.414580 5.632540 5.784129 5.711321 2.336634 0.000000 3.721075 7.198081 3.855402 6.137105 2.330151 6.707374 5.312692 5.626048 0.000000 3.100042 3.095377 4.992277 4.553659 4.663213 4.634018 2.859010 1.423047 4.565329 0.000000 3.095082 4.981202 3.105565 4.525950 2.445756 4.653140 4.365281 3.782154 2.437067 2.477570 0.000000 4.973261 3.102328 3.096411 2.392617 4.581180 2.454377 4.847731 3.773956 4.634576 2.477231 2.469103 0.000000 2.145457 4.430015 4.435727 5.046748 3.369530 5.141356 3.250367 2.482958 3.282008 1.423230 1.416959 2.833835 0.000000 4.426496 2.150024 4.426345 3.279449 5.125520 3.331732 3.838396 2.470504 5.097005 1.421794 2.831374 1.414445 2.438449 0.000000 4.422982 4.431880 2.150248 3.247449 3.288716 3.371961 5.038154 4.264679 3.363490 2.842112 1.416299 1.416630 2.438187 2.435260 0.000000 3.293010 6.508149 3.302324 5.697584 1.261876 5.818803 5.317539 5.041040 1.378475 3.876405 1.527249 3.865827 2.559117 4.358166 2.555818 0.000000 6.477992 3.291899 3.286914 1.394291 5.703835 1.246952 6.102262 5.008274 5.824875 3.856151 3.851980 1.509470 4.342182 2.538829 2.545025 5.097301 0.000000 3.515146 4.103993 7.257046 6.375240 6.511937 6.843497 1.259461 1.408813 5.915580 2.489795 4.536180 4.768322 3.229657 3.528704 5.154004 5.635172 5.998684 0.000000 4.486024 4.865379 8.724274 7.658846 7.807417 7.996834 2.454195 2.463314 7.323908 3.816326 5.968733 6.114034 4.602959 4.778507 6.596410 7.022612 7.256784 1.522659 0.000000 3.932882 3.108358 6.969342 6.018732 6.362164 5.785469 3.226877 1.022883 6.479440 2.107053 4.478442 4.191517 3.230587 2.838821 4.841777 5.757054 5.271838 2.095462 2.572954 0.000000 5.080079 4.510551 8.990724 7.706186 8.224844 7.812565 3.336607 2.604228 7.980862 4.016102 6.358285 6.194296 5.002641 4.794087 6.845909 7.520596 7.212554 2.207108 1.104210 2.276481 0.000000 5.292877 5.327205 9.332229 8.027646 8.598903 8.613039 2.648022 3.323297 7.868765 4.577340 6.673862 6.729863 5.370818 5.422343 7.248472 7.719465 7.800020 2.149231 1.100751 3.519746 1.799574 0.000000 4.198205 5.782060 9.155662 8.468966 7.786810 8.700627 2.928307 3.003901 7.386824 4.303932 6.225386 6.733939 4.823671 5.452216 7.041793 7.098918 7.981745 2.152038 1.105894 3.104305 1.790805 1.783450 0.000000 3.827257 6.858041 4.091651 5.807165 3.242923 6.697023 4.697499 5.343093 1.019581 4.349574 2.588223 4.498319 3.238006 4.860852 3.402971 2.101613 5.682676 5.458108 6.892673 6.274226 7.611027 7.321086 7.038967 0.000000 4.308326 8.213538 4.446210 7.036978 2.577898 7.576167 6.150389 6.550409 1.020529 5.538225 3.382767 5.602094 4.208051 6.103531 4.281103 2.073270 6.740045 6.787589 8.147101 7.394683 8.842414 8.682187 8.121517 1.761444 0.000000 8.142314 4.279749 4.200616 0.996967 7.274142 2.419151 7.206602 6.507078 7.023362 5.472235 5.446864 3.264947 6.003435 4.139442 4.112560 6.568342 1.967330 7.273568 8.501054 6.812395 8.479145 8.847728 9.346061 6.721160 7.888376 0.000000 0.1465434 0.1333137 0.0738153 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7875 NPrTT= 39435 LenC2= 7157 LenP2D= 23437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.36D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -828.577146307624 -827.543562888598 1.033583419026 -828.411637113044 -0.868074224446 -828.882323306962 -0.470686193918 -828.931670487312 -0.049347180350 -828.954396178498 -0.022725691186 -828.961621122300 -0.007224943802 -828.963170869398 -0.001549747098 -828.963238176022 -0.000067306625 -828.963268696482 -0.000030520459 -828.963272114966 -0.000003418485 -828.963272244472 -0.000000129505 -828.963272377943 -0.000000133472 -828.963272384353 -0.000000006410 -828.963272385420 -0.000000001067 -828.963272385468 -0.000000000048 -828.963272385459 0.000000000009 -828.963272385470 -0.000000000011 -828.963272385 18 8.024977371429e+02 -4.530757146480e+03 1.596265130390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387141. IVT= 149633 IEndB= 149633 NGot= 402653184 MDV= 170765396 LenX= 170765396 LenY= 170722106 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.53772209e-01 -1.15547598e-02 -5.49720501e-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 26 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003212212 -0.002869765 0.000772753 0.002545688 0.001967823 0.000518840 -0.005776037 0.000697733 -0.000877737 0.006657826 -0.004920545 -0.027348969 -0.014594267 -0.016911275 0.032905005 -0.012651727 0.015297998 0.026335925 -0.021691791 0.000939288 -0.043466765 0.008157879 -0.001511434 0.007824114 0.006240025 0.009200845 -0.002611662 0.015164226 -0.000375081 -0.004603769 0.003447700 0.002621204 -0.008103035 0.000016193 -0.000521538 -0.002335134 -0.001594442 -0.008018867 -0.000598673 0.000430878 0.010037516 -0.000621196 -0.006002303 0.000233369 -0.001185719 -0.011304899 -0.022943384 -0.027647336 -0.003454351 0.006173844 0.000553702 0.017401935 0.000944951 0.031345497 0.005672630 0.001353287 0.003438577 0.006475454 0.001122730 0.003886298 0.002820634 0.004013878 0.006664865 0.001561950 -0.000468381 -0.002996730 0.003665043 -0.006069871 0.005316309 0.002996859 0.003562174 -0.002628611 -0.003306554 -0.004219441 0.004879866 -0.006090763 0.010662938 0.000583587 0.043466765 0.011305340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.980479065657 -828.980531912555 -0.000052846898 -828.980531271243 0.000000641312 -828.980532201184 -0.000000929941 -828.980532293060 -0.000000091876 -828.980532307086 -0.000000014026 -828.980532307607 -0.000000000521 -828.980532307683 -0.000000000076 -828.980532307690 -0.000000000006 -828.980532307686 0.000000000004 -828.980532308 10 8.014362320433e+02 -4.497225793484e+03 1.580246906187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387141. IVT= 149633 IEndB= 149633 NGot= 402653184 MDV= 170765396 LenX= 170765396 LenY= 170722106 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= 21528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831652 -18.792035 -18.754597 -18.751513 -14.056157 -14.039880 -10.066931 -10.030282 -10.024099 -9.997960 -9.995965 -9.994659 -9.992145 -9.973543 -9.966094 -9.916575 -1.040066 -0.968188 -0.967080 -0.960886 -0.885158 -0.849114 -0.830050 -0.757913 -0.743870 -0.691733 -0.677240 -0.665113 -0.657124 -0.617007 -0.600626 -0.582032 -0.553699 -0.546704 -0.525582 -0.500951 -0.489628 -0.470721 -0.445393 -0.436673 -0.432273 -0.413456 -0.413367 -0.402055 -0.385406 -0.375339 -0.369100 -0.368030 -0.361399 -0.358428 -0.347784 -0.343477 -0.335734 -0.307843 -0.306171 -0.294346 -0.268354 -0.259106 -0.254000 -0.252695 -0.250522 -0.246479 -0.241626 -0.235483 -0.228123 -0.220747 -0.219803 -0.115971 -0.089687 -0.089267 -0.085153 -0.074101 -0.070590 -0.048105 -0.038500 0.000517 0.012373 0.019827 0.029839 0.037422 0.040668 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80.074820 80.072960 105.853405 105.843021 105.843095 105.843981 8.014362320433D+02 PT6167.700S 2017-05-17T02:04:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.180425 0.185941 0.202995 -0.357667 -0.185564 -0.170002 -0.195073 -0.494879 -0.578005 0.778078 0.639135 0.741728 -0.731411 -0.744481 -0.822542 0.020252 -0.049466 0.208136 -0.801146 0.339734 0.240743 0.268145 0.245826 0.337268 0.345049 0.396782 0.00000 -14.03988 -10.06693 -10.03028 -10.02410 -9.99796 -9.99597 -9.99466 -9.99215 -9.97354 -9.96609 -9.91657 -1.04007 -0.96819 -0.96708 -0.96089 -0.88516 -0.84911 -0.83005 -0.75791 -0.74387 -0.69173 -0.67724 -0.66511 -0.65712 -0.61701 -0.60063 -0.58203 -0.55370 -0.54670 -0.52558 -0.50095 -0.48963 -0.47072 -0.44539 -0.43667 -0.43227 -0.41346 -0.41337 -0.40205 -0.38541 -0.37534 -0.36910 -0.36803 -0.36140 -0.35843 -0.34778 -0.34348 -0.33573 -0.30784 -0.30617 -0.29435 -0.26835 -0.25911 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83165 -18.79203 -18.75460 -18.75151 -14.05616 -14.03988 -10.06693 -10.03028 -10.02410 -9.99796 -9.99597 -9.99466 -9.99215 -9.97354 -9.96609 -9.91657 -1.04007 -0.96819 -0.96708 -0.96089 -0.88516 -0.84911 -0.83005 -0.75791 -0.74387 -0.69173 -0.67724 -0.66511 -0.65712 -0.61701 -0.60063 -0.58203 -0.55370 -0.54670 -0.52558 -0.50095 -0.48963 -0.47072 -0.44539 -0.43667 -0.43227 -0.41346 -0.41337 -0.40205 -0.38541 -0.37534 -0.36910 -0.36803 -0.36140 -0.35843 -0.34778 -0.34348 -0.33573 -0.30784 -0.30617 -0.29435 -0.26835 -0.25911 -0.25400 -0.25269 -0.25052 -0.24648 -0.24163 -0.23548 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03826 0.96536 0.99831 0.77649 1.04741 0.69823 0.41154 0.80854 0.03044 0.01778 0.02992 1.03801 0.96637 0.98947 0.77599 1.05873 0.69481 0.40767 0.83453 0.02587 0.01630 0.02420 1.03828 0.96547 0.69220 1.08433 1.05013 0.29665 0.80572 0.81144 0.00956 0.02931 0.02438 1.13239 0.85934 0.95842 0.88536 1.21763 1.10639 1.11426 0.44888 0.32100 0.32571 1.13255 0.85914 0.97823 0.86354 1.04715 1.18893 1.13020 0.32305 0.37413 0.30162 1.13258 0.85910 0.98206 0.86100 1.04589 1.17216 1.14441 0.32984 0.35032 0.29478 1.13253 0.85917 0.97563 0.85960 1.30389 1.02620 1.04623 0.41905 0.35548 0.24075 1.15915 0.83110 0.82035 0.74566 0.94148 1.15994 1.01828 0.11903 0.46931 0.23514 1.15915 0.83129 0.83141 0.71011 1.11778 1.03710 0.98136 0.43015 0.29049 0.18124 1.17432 0.81404 0.75788 0.28790 0.83150 0.91250 0.83898 -0.02080 -0.53675 0.15153 1.17432 0.81388 0.75587 0.38818 0.89263 0.90675 0.81126 -0.31586 -0.10760 0.15259 1.17429 0.81391 0.75771 0.35861 0.89580 0.89693 0.82938 -0.36640 -0.16718 0.13249 1.17454 0.81376 0.73781 0.79063 0.88770 0.82116 0.80858 0.25793 0.09627 0.28627 1.17454 0.81376 0.73807 0.80067 0.89267 0.81149 0.81677 0.26514 0.10834 0.30390 1.17451 0.81378 0.73410 0.81329 0.79695 0.91872 0.80748 0.10620 0.28784 0.29241 1.17452 0.81396 0.78566 0.28330 0.78792 0.85719 0.84063 0.17518 0.16918 0.06149 1.17461 0.81380 0.80022 0.31135 0.77890 0.86177 0.80172 0.21703 0.18129 0.08324 1.17462 0.81414 0.79610 0.25174 0.89397 0.73532 0.82454 0.08003 0.13537 0.06896 1.17418 0.81432 0.72635 0.71812 0.87014 0.93250 0.93785 0.15354 0.21432 0.22645 0.48842 0.18663 0.50931 0.27016 0.50384 0.23243 0.50222 0.23631 0.48761 0.16371 0.48611 0.16747 0.47045 0.13610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.177703 0.168050 0.192542 -0.369376 -0.198537 -0.172129 -0.218538 -0.499429 -0.570102 0.788910 0.527976 0.674476 -0.674638 -0.725339 -0.745284 0.050964 -0.023929 0.225212 -0.767766 0.324951 0.220533 0.263737 0.261466 0.348683 0.346415 0.393450 0.00000 1.12124211e+00 4.91855923e-01 -6.67066641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8499 1.2502 -1.6955 3.5440 -139.0639 -141.5741 -156.3185 -0.0505 25.2499 4.7187 6.5883 4.0781 -10.6663 -0.0505 25.2499 4.7187 87.2932 16.8350 -44.2094 20.0196 28.1581 -14.3331 9.6625 -12.9265 -78.6835 -8.8681 -4824.5949 -3999.9164 -643.6418 39.6287 -10.8089 18.0476 -28.7776 -174.9872 -4.3326 -1576.0190 -1046.5067 -836.8465 -38.5314 149.9526 66.4876 0 -828.9805323 5.629E-9 3.153E-5 4.8982123,3.0319492,-7.9301615,-0.0375816,18.7726886,3.5082534 C01 [X(C10H7I3N2O4)] 1.1212421 0.4918559 -0.6670666 @ -0.000008351 -0.000005239 -0.000007699 0.000006191 -0.000004931 0.000000063 -0.000004450 0.000001606 0.000000425 -0.000012086 -0.000012392 0.000099347 -0.000013651 0.000001079 0.000005042 -0.000013174 0.000012100 0.000056330 -0.000011203 -0.000008346 -0.000033784 0.000105684 0.000005963 0.000000414 -0.000011761 -0.000000575 0.000008996 -0.000088660 0.000013026 -0.000028346 -0.000031384 -0.000030432 -0.000008857 -0.000039374 0.000026256 0.000015279 0.000020983 -0.000002372 0.000025466 0.000035271 -0.000019493 0.000018546 0.000020102 0.000000825 -0.000015080 0.000039225 0.000017840 -0.000003622 0.000032296 0.000011011 -0.000160238 -0.000011572 0.000007182 0.000055538 -0.000018726 0.000004887 -0.000021617 -0.000015501 -0.000001046 0.000001891 0.000004276 -0.000001501 0.000005602 0.000001202 -0.000002852 0.000003059 0.000002903 -0.000007745 0.000005744 0.000000838 0.000002621 -0.000007594 0.000000750 0.000004310 -0.000010565 0.000010175 -0.000011782 -0.000004341 592.8314100000002 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000049783 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H7I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 592.8314100000002 0 1 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1029.inp" -scrdir="/scratch/" chk=000049783-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 000049783 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 26 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000072 0.038944 0.013261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.143312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.5621420853 207 469 207 67 67 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.153737 0.000000 6.157359 6.157106 0.000000 7.177024 3.747524 3.666942 0.000000 3.774919 7.243693 3.661291 6.477219 0.000000 7.210159 3.733723 3.798989 2.327771 6.205163 0.000000 3.528354 4.683883 7.004500 6.269920 6.343310 7.104196 0.000000 3.285624 3.245937 6.414580 5.632540 5.784128 5.711321 2.336633 0.000000 3.721074 7.198080 3.855402 6.137106 2.330151 6.707374 5.312692 5.626048 0.000000 3.100042 3.095377 4.992277 4.553660 4.663213 4.634018 2.859009 1.423046 4.565329 0.000000 3.095082 4.981201 3.105565 4.525950 2.445755 4.653139 4.365281 3.782154 2.437068 2.477570 0.000000 4.973261 3.102327 3.096411 2.392617 4.581180 2.454377 4.847731 3.773956 4.634576 2.477231 2.469103 0.000000 2.145456 4.430015 4.435727 5.046749 3.369529 5.141356 3.250368 2.482959 3.282008 1.423231 1.416959 2.833835 0.000000 4.426496 2.150023 4.426345 3.279449 5.125520 3.331732 3.838396 2.470504 5.097005 1.421794 2.831374 1.414444 2.438449 0.000000 4.422982 4.431879 2.150248 3.247449 3.288715 3.371961 5.038154 4.264679 3.363491 2.842112 1.416298 1.416631 2.438187 2.435259 0.000000 3.293010 6.508149 3.302324 5.697584 1.261876 5.818803 5.317539 5.041041 1.378475 3.876405 1.527249 3.865828 2.559117 4.358166 2.555818 0.000000 6.477992 3.291899 3.286914 1.394291 5.703835 1.246951 6.102263 5.008274 5.824876 3.856152 3.851980 1.509471 4.342183 2.538830 2.545025 5.097302 0.000000 3.515147 4.103992 7.257047 6.375240 6.511937 6.843497 1.259461 1.408813 5.915580 2.489795 4.536181 4.768322 3.229658 3.528703 5.154004 5.635173 5.998685 0.000000 4.486024 4.865379 8.724274 7.658846 7.807417 7.996834 2.454195 2.463314 7.323908 3.816325 5.968733 6.114033 4.602960 4.778507 6.596409 7.022612 7.256785 1.522659 0.000000 3.932882 3.108358 6.969342 6.018733 6.362164 5.785469 3.226877 1.022884 6.479440 2.107053 4.478443 4.191517 3.230588 2.838822 4.841777 5.757055 5.271838 2.095462 2.572953 0.000000 5.080078 4.510551 8.990724 7.706186 8.224843 7.812565 3.336606 2.604227 7.980861 4.016101 6.358285 6.194295 5.002641 4.794087 6.845909 7.520596 7.212554 2.207107 1.104209 2.276481 0.000000 5.292877 5.327205 9.332229 8.027646 8.598902 8.613038 2.648022 3.323296 7.868764 4.577339 6.673862 6.729862 5.370818 5.422343 7.248471 7.719465 7.800020 2.149231 1.100751 3.519746 1.799573 0.000000 4.198206 5.782060 9.155662 8.468966 7.786810 8.700627 2.928307 3.003901 7.386824 4.303931 6.225387 6.733939 4.823671 5.452216 7.041793 7.098918 7.981745 2.152037 1.105893 3.104305 1.790804 1.783450 0.000000 3.827257 6.858041 4.091651 5.807166 3.242923 6.697024 4.697499 5.343093 1.019581 4.349574 2.588224 4.498320 3.238006 4.860852 3.402971 2.101614 5.682677 5.458108 6.892673 6.274227 7.611027 7.321086 7.038967 0.000000 4.308326 8.213538 4.446210 7.036978 2.577898 7.576167 6.150389 6.550410 1.020529 5.538225 3.382767 5.602095 4.208051 6.103531 4.281103 2.073270 6.740045 6.787590 8.147101 7.394684 8.842414 8.682187 8.121517 1.761444 0.000000 8.142314 4.279749 4.200616 0.996967 7.274142 2.419151 7.206602 6.507078 7.023363 5.472236 5.446864 3.264947 6.003435 4.139443 4.112560 6.568342 1.967330 7.273568 8.501055 6.812395 8.479145 8.847728 9.346062 6.721160 7.888376 0.000000 C10H7I3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:19,18,11,12,15,13,14,10,16,17,3,1,2,9,8,7,5,4,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;s8;;;s1s10s11;s2s10s12;s3s11s12;s5s9s11;s4s6s12;s7s8;s18;s8;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1465434 0.1333137 0.0738153 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= 7875 NPrTT= 39435 LenC2= 7157 LenP2D= 23437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.36D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -828.597251367083 -827.394913975421 1.202337391662 -828.335519907140 -0.940605931719 -828.897932950211 -0.562413043071 -828.939596373199 -0.041663422988 -828.971400620660 -0.031804247461 -828.978575173403 -0.007174552743 -828.980400754969 -0.001825581565 -828.980542404101 -0.000141649132 -828.980598915365 -0.000056511265 -828.980602909913 -0.000003994548 -828.980603620822 -0.000000710908 -828.980603944390 -0.000000323568 -828.980603964494 -0.000000020104 -828.980603967479 -0.000000002985 -828.980603967588 -0.000000000109 -828.980603967635 -0.000000000047 -828.980603967648 -0.000000000013 -828.980603968 18 8.014356985292e+02 -4.497223997024e+03 1.580245552442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387473. IVT= 149965 IEndB= 149965 NGot= 402653184 MDV= 170765064 LenX= 170765064 LenY= 170721774 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652713 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=236245636. 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= 21528 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 5.28D+02 9.90D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 1.46D+02 1.53D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 1.13D+00 1.31D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 2.40D-03 5.51D-03. 75 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 8.98D-07 9.78D-05. 23 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 1.19D-10 8.60D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 2.40D-14 1.98D-08. 2 vectors produced by pass 7 Test12= 1.16D-14 1.23D-09 XBig12= 1.06D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.226 -1.668 258.789 1.955 -2.740 115.632 473.577 -1.680 460.087 -1.445 -11.084 253.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1937.300S 2017-05-17T02:12:41.000+02:00 -18.83166 -18.79205 -18.75461 -18.75151 -14.05616 -14.03989 -10.06694 -10.03029 -10.02410 -9.99798 -9.99598 -9.99469 -9.99216 -9.97356 -9.96611 -9.91657 -1.04008 -0.96819 -0.96709 -0.96090 -0.88516 -0.84912 -0.83007 -0.75793 -0.74388 -0.69174 -0.67726 -0.66513 -0.65715 -0.61702 -0.60064 -0.58204 -0.55371 -0.54671 -0.52559 -0.50096 -0.48964 -0.47073 -0.44540 -0.43667 -0.43228 -0.41346 -0.41338 -0.40206 -0.38542 -0.37534 -0.36911 -0.36804 -0.36141 -0.35843 -0.34780 -0.34349 -0.33574 -0.30786 -0.30618 -0.29436 -0.26839 -0.25912 -0.25402 -0.25272 -0.25054 -0.24650 -0.24165 -0.23549 -0.22813 -0.22076 -0.21980 -0.11600 -0.08970 -0.08928 -0.08517 -0.07412 -0.07061 -0.04811 -0.03850 0.00053 0.01238 0.01982 0.02978 0.03739 0.04071 0.04596 0.05093 0.05341 0.05713 0.06490 0.09011 0.09071 0.10491 0.10990 0.12194 0.13576 0.14348 0.15362 0.15891 0.17342 0.18046 0.19050 0.20649 0.21001 0.22666 0.23479 0.24394 0.24749 0.24955 0.25373 0.26349 0.27305 0.27399 0.28843 0.30532 0.31129 0.31853 0.33453 0.33812 0.35261 0.35920 0.36540 0.37171 0.37745 0.39361 0.40090 0.40747 0.41779 0.41955 0.42834 0.44498 0.45281 0.45681 0.47099 0.47660 0.48478 0.49810 0.50642 0.51535 0.52582 0.53404 0.55177 0.55966 0.59738 0.60149 0.61872 0.62200 0.62704 0.64286 0.65547 0.66556 0.69189 0.73344 0.76290 0.76469 0.77420 0.78742 0.79431 0.79831 0.81359 0.82189 0.83143 0.83960 0.85191 0.86746 0.87460 0.89001 0.90525 0.91990 0.93470 0.94508 0.96769 1.01729 1.03641 1.05054 1.06420 1.07477 1.08754 1.09474 1.11614 1.12840 1.20832 1.24643 1.30659 1.32024 1.35112 1.37106 1.46657 1.57758 1.63590 1.65372 1.68861 12.79383 13.89813 14.01721 22.23381 22.39979 22.47759 22.50429 22.53068 22.54736 22.59577 22.63905 22.65957 22.81762 31.41762 31.49303 41.42787 41.49612 41.53273 41.54347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.177552 0.167737 0.192812 -0.369383 -0.198574 -0.172141 -0.218526 -0.499274 -0.570145 0.788525 0.527981 0.674320 -0.674388 -0.724656 -0.745743 0.051067 -0.023803 0.225139 -0.767798 0.324961 0.220542 0.263746 0.261472 0.348697 0.346426 0.393452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I I O O O O N N C C C C C C C C C C 0.177552 0.167737 0.192812 0.024069 -0.198574 -0.172141 -0.218526 -0.174313 0.124977 0.788525 0.527981 0.674320 -0.674388 -0.724656 -0.745743 0.051067 -0.023803 0.225139 -0.022037 0.00000 -9.04902293e-01 6.78259134e-01 8.13854161e-01 2.78225570e+02 -1.66838502e+00 2.58789049e+02 1.95493058e+00 -2.73996417e+00 1.15631885e+02 -0.0005 -0.0004 -0.0004 0.9967 4.8800 6.4605 30.7775 34.9750 47.1773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7525 34.9574 47.1754 51.3877 55.7865 62.6360 72.9188 87.0532 90.7477 93.8328 100.6097 123.7132 127.3539 144.5907 161.6766 184.9393 200.8642 212.1746 279.6425 293.3776 323.6341 407.2077 415.2469 418.5367 432.1703 488.7324 516.9304 533.7436 541.1258 576.3351 591.7367 600.3189 619.2297 628.0955 635.5771 678.6785 693.3327 722.7144 756.5620 779.0563 861.1700 914.6769 961.9005 998.6060 1023.1264 1038.0639 1061.1154 1064.5339 1213.3829 1231.4940 1268.0708 1312.0615 1341.3694 1355.6355 1361.0269 1385.0594 1435.1435 1455.2932 1467.3412 1523.4979 1529.1862 1592.8990 1637.8597 1642.2901 1652.8929 2992.7707 3081.7044 3123.9770 3500.3542 3510.3814 3523.9807 3664.8980 7.5547 9.5902 9.4710 8.1725 10.0455 5.6232 2.7819 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