Gaussian 09 GINC-KIMIK2079 CBGUSER 000276015 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.02366999999987 0 1 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1450.inp" -scrdir="/scratch/" chk=000276015.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276015 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 14 14 9 12 15 15 5 15 26 13 7 8 13 9 16 10 17 11 11 18 21 14 19 20 22 23 24 25 2.1154 1.476 1.3861 1.2029 1.3663 1.4174 1.0282 1.3064 1.4075 1.4071 1.4766 1.3913 1.0968 1.3962 1.0892 1.3932 1.4001 1.0897 1.0909 1.5118 1.1039 1.1039 1.1003 1.0974 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 5 5 15 4 7 7 8 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 2 2 2 14 14 19 5 5 6 12 12 12 23 23 24 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 26 26 13 8 13 13 9 16 16 10 17 17 7 11 11 11 18 18 10 21 21 14 19 20 19 20 20 6 22 22 23 24 25 24 25 25 3 4 4 115.1735 117.2944 123.7106 118.9951 119.0007 119.6616 121.8814 118.457 119.0044 119.7961 121.1994 120.1408 120.2835 119.5756 119.1629 118.875 121.9621 120.4196 119.9256 119.6548 118.8114 121.1059 120.0827 103.3036 107.5534 107.5532 113.8136 113.8136 110.1991 118.8458 125.9496 115.2046 111.1072 111.5405 111.5403 107.8716 107.8715 106.6971 124.273 105.0737 130.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 15 26 5 5 26 26 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 2 2 2 19 19 19 20 20 20 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 5 5 15 15 15 15 13 13 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 19 20 3 4 13 13 2 3 2 3 6 22 9 16 9 16 10 17 10 17 5 22 5 22 1 11 1 11 11 18 11 18 10 21 10 21 9 21 9 21 23 24 25 23 24 25 23 24 25 -179.9973 -59.3364 59.3419 0.0016 -179.9921 -179.9995 0.0061 -179.9981 0.0087 -0.0034 -179.9966 179.9806 0.0091 -0.0011 179.9984 179.9982 -0.0023 0.0008 -179.9987 -179.9985 0.002 0.0422 -179.9833 -179.9585 0.016 -179.9992 0.0007 0.0013 -179.9988 0.0 -179.9998 179.9995 -0.0002 180.0 -0.0005 0.0001 179.9996 -0.0004 -180.0 179.9993 -0.0002 179.9981 -59.6026 59.5991 63.6957 -175.905 -56.7033 -63.6998 56.6995 175.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 156 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= 6216 NPrTT= 31458 LenC2= 5382 LenP2D= 17765. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 8.18D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00686 0.01076 0.01463 0.01562 0.01717 0.01741 0.01743 0.01874 0.02011 0.02062 0.02099 0.02108 0.02112 0.02138 0.02164 0.02192 0.02928 0.05390 0.05465 0.05749 0.05851 0.06252 0.11128 0.13364 0.13531 0.14120 0.14731 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16214 0.19830 0.20667 0.22014 0.22146 0.22639 0.23480 0.23642 0.24116 0.25001 0.25331 0.25948 0.30250 0.31413 0.33256 0.33259 0.33592 0.33660 0.33780 0.33960 0.34043 0.34417 0.34701 0.34838 0.34883 0.36540 0.39498 0.41466 0.42131 0.43103 0.44815 0.45575 0.46602 0.47575 0.48676 0.57001 0.68306 0.89373 RFO step: Lambda=-1.87913120D-08. 1 2 0.00010435 0.00000001 0.00000003 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 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 A41 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 4.07624 2.81947 2.65977 2.35426 2.59914 2.64537 1.94750 2.48845 2.69500 2.68485 2.77605 2.65343 2.06624 2.66575 2.07276 2.67616 2.67188 2.06951 2.06655 2.88160 2.08817 2.08817 2.09582 2.08842 2.08516 2.08516 2.00427 2.09565 2.14207 2.04546 2.05554 2.08484 2.11127 2.08708 2.08112 2.07047 2.13160 2.09980 2.08973 2.09365 2.08026 2.07760 2.12533 2.10428 2.09742 2.08149 2.07101 2.10867 2.10350 1.86326 1.89130 1.89130 1.96371 1.96371 1.88808 2.10688 2.13914 2.03716 1.91312 1.93746 1.93746 1.89029 1.89029 1.89396 2.19437 1.85749 2.23133 -3.14150 -1.02237 1.02255 -0.00001 -3.14155 -3.14158 0.00001 3.14158 0.00004 -0.00001 -3.14156 -3.14154 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14153 3.14159 0.00006 -3.14156 0.00001 0.00003 -3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14156 -0.00003 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 3.14159 -1.05409 1.05408 1.06905 -3.12663 -1.01846 -1.06906 1.01844 3.12662 -0.00001 -0.00002 0.00003 -0.00003 0.00006 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00009 -0.00003 0.00005 -0.00001 0.00010 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00005 -0.00016 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00007 0.00006 0.00006 -0.00005 -0.00006 -0.00008 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00014 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00008 -0.00008 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 0.00000 0.00003 -0.00002 -0.00009 -0.00007 -0.00012 0.00009 0.00012 0.00007 -0.00010 -0.00005 0.00005 -0.00004 0.00011 0.00011 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00005 -0.00011 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00007 0.00006 -0.00005 -0.00005 -0.00006 -0.00001 0.00008 -0.00007 0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00013 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00007 0.00008 -0.00007 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 0.00000 0.00004 -0.00003 -0.00008 -0.00004 -0.00011 0.00008 0.00011 0.00005 4.07615 2.81942 2.65982 2.35422 2.59925 2.64548 1.94746 2.48842 2.69498 2.68486 2.77606 2.65343 2.06625 2.66578 2.07279 2.67619 2.67189 2.06952 2.06656 2.88162 2.08819 2.08819 2.09584 2.08842 2.08519 2.08519 2.00422 2.09561 2.14207 2.04551 2.05543 2.08487 2.11127 2.08704 2.08110 2.07050 2.13159 2.09978 2.08976 2.09365 2.08031 2.07754 2.12533 2.10427 2.09740 2.08151 2.07101 2.10867 2.10351 1.86331 1.89137 1.89137 1.96366 1.96366 1.88802 2.10687 2.13922 2.03709 1.91318 1.93744 1.93743 1.89029 1.89029 1.89394 2.19440 1.85752 2.23126 -3.14150 -1.02237 1.02255 0.00001 -3.14159 -3.14157 0.00002 -3.14158 0.00001 0.00002 -3.14158 3.14152 0.00002 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00008 3.14158 -3.14151 -0.00001 -3.14156 0.00001 0.00003 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14156 -0.00003 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14159 -1.05406 1.05405 1.06897 -3.12668 -1.01857 -1.06898 1.01856 3.12667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.000361 0.000104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639822e-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 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 14 14 9 12 15 15 5 15 26 13 7 8 13 9 16 10 17 11 11 18 21 14 19 20 22 23 24 25 2.1571 1.492 1.4075 1.2458 1.3754 1.3999 1.0306 1.3168 1.4261 1.4208 1.469 1.4041 1.0934 1.4107 1.0969 1.4162 1.4139 1.0951 1.0936 1.5249 1.105 1.105 1.1091 1.1051 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 5 5 15 4 7 7 8 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 2 2 2 14 14 19 5 5 6 12 12 12 23 23 24 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 26 26 13 8 13 13 9 16 16 10 17 17 7 11 11 11 18 18 10 21 21 14 19 20 19 20 20 6 22 22 23 24 25 24 25 25 3 4 4 114.836 120.0719 122.7317 117.1964 117.7739 119.4525 120.9668 119.5807 119.2394 118.629 122.1316 120.3096 119.733 119.9574 119.1899 119.0379 121.7722 120.5661 120.1733 119.2606 118.6602 120.8181 120.5216 106.7571 108.3636 108.3635 112.5124 112.5123 108.1792 120.7156 122.5637 116.7207 109.6136 111.0086 111.0084 108.3054 108.3054 108.516 125.7282 106.4261 127.8457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 15 26 5 5 26 26 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 2 2 2 19 19 19 20 20 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 15 15 5 5 15 15 15 15 13 13 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 19 20 3 4 13 13 2 3 2 3 6 22 9 16 9 16 10 17 10 17 5 22 5 22 1 11 1 11 11 18 11 18 10 21 10 21 9 21 9 21 23 24 25 23 24 25 23 24 -179.9948 -58.5774 58.5879 -0.0003 -179.9978 -179.9995 0.0006 -180.0007 0.002 -0.0008 -179.9981 180.0032 -0.0003 0.0003 -179.9997 180.0002 0.0002 -0.0008 179.9995 179.9993 -0.0004 0.0001 180.0034 -180.0 0.0033 -179.9983 0.0005 0.0017 -179.9995 0.0006 -179.9996 -179.9997 0.0001 179.9981 -0.0018 -0.0007 179.9995 0.0001 -180.0 -179.9997 0.0002 179.9996 -60.3951 60.3945 61.2518 -179.1429 -58.3533 -61.2527 58.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.02366999999987 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.766858 0.000000 6.946570 2.290500 0.000000 6.957377 2.225345 2.382773 0.000000 5.647938 3.506692 2.843637 1.366299 0.000000 4.371961 5.871150 5.083734 3.657959 2.397560 0.000000 3.046117 6.286935 4.985303 4.216820 2.850716 1.407546 0.000000 4.893867 7.002630 6.438621 4.781057 3.658527 1.407119 2.433405 0.000000 2.115368 7.672841 6.274199 5.606150 4.239853 2.411638 1.391302 2.778513 0.000000 4.361858 8.271406 7.476472 6.047298 4.825153 2.429514 2.804818 1.396248 2.404437 0.000000 3.043373 8.575524 7.416085 6.404567 5.070136 2.811718 2.434933 2.426795 1.393198 1.400081 0.000000 9.630945 1.476040 2.713009 3.604273 4.773362 7.170192 7.415247 8.371577 8.773784 9.594388 9.783540 0.000000 5.559424 4.525679 4.147448 2.303108 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0.000000 5.604924 4.544156 4.172027 2.305157 1.316833 1.469023 2.519492 2.497442 3.794632 3.793985 4.315601 5.931837 0.000000 11.268029 2.421408 4.273320 4.656630 5.976502 8.328202 8.801655 9.397973 10.200401 10.723139 11.100112 1.524878 6.929174 0.000000 7.565486 1.407487 1.245821 1.399868 2.404357 4.826746 5.112982 6.069654 6.501367 7.280259 7.480425 2.443594 3.589814 3.722660 0.000000 3.184931 5.816775 4.237328 3.857144 2.541798 2.173403 1.093409 3.441140 2.190953 3.927217 3.463620 6.839769 2.722469 8.181523 4.458899 0.000000 6.064519 7.026676 6.881088 4.885924 4.021877 2.183449 3.452879 1.096860 3.907472 2.176773 3.444927 8.483309 2.709515 9.299672 6.246390 4.344927 0.000000 5.272025 9.210748 8.607273 6.978362 5.840638 3.448995 3.929137 2.177663 3.426355 1.095137 2.170738 10.604076 4.673343 11.570669 8.230185 5.022355 2.508815 0.000000 9.736391 2.118003 2.721415 3.954780 5.019615 7.415051 7.597105 8.652275 8.944695 9.856711 10.001968 1.105013 6.183586 2.199234 2.691817 6.822147 8.783620 10.805822 0.000000 9.736560 2.118002 2.721552 3.954799 5.019655 7.415091 7.597199 8.652290 8.944799 9.856745 10.002041 1.105013 6.183595 2.199234 2.691894 6.822270 8.783601 10.805840 1.789977 0.000000 3.168192 9.752268 8.546457 7.538937 6.197200 3.940269 3.453184 3.445187 2.188202 2.183006 1.093570 10.975293 5.409167 12.173651 8.532311 4.368984 4.349203 2.504601 11.028979 11.029060 0.000000 6.584278 4.622257 4.796080 2.570231 2.129837 2.202997 3.492515 2.680279 4.643812 4.088063 4.905972 6.093817 1.109062 6.878841 3.967884 3.818134 2.420951 4.775512 6.449633 6.449609 5.980349 0.000000 12.017125 3.392578 4.911344 5.640107 6.917596 9.305365 9.690061 10.420666 11.077415 11.724298 12.037751 2.162861 7.935831 1.105145 4.577151 9.001069 10.362487 12.597370 2.545787 2.545792 13.099751 7.942322 0.000000 11.506259 2.678343 4.697921 4.758881 6.097065 8.368032 8.937854 9.361751 10.335586 10.709758 11.165058 2.179269 6.945933 1.103417 4.008729 8.388939 9.189969 11.513251 3.114177 2.547920 12.245293 6.794171 1.790218 0.000000 11.506109 2.678335 4.697837 4.758855 6.097022 8.367986 8.937765 9.361726 10.335487 10.709716 11.164983 2.179267 6.945914 1.103417 4.008670 8.388830 9.189975 11.513222 2.547922 3.114175 12.245210 6.794182 1.790218 1.791189 0.000000 7.816417 2.309913 3.249012 1.030571 2.118174 4.030702 4.876686 4.932261 6.247279 6.301367 6.876858 3.801114 2.563666 4.516406 2.083368 4.658279 4.783591 7.087046 4.267245 4.267219 7.970286 2.362641 5.581193 4.481889 4.481902 0.000000 0.7525177 0.1143375 0.0993826 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= 166 166 166 166 166 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 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= 6216 NPrTT= 31458 LenC2= 5355 LenP2D= 17624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.08D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -657.889377515773 -657.773483496929 0.115894018844 -658.096247190219 -0.322763693290 -658.126253779708 -0.030006589489 -658.170509317912 -0.044255538204 -658.180043116028 -0.009533798116 -658.180817329941 -0.000774213914 -658.180855766909 -0.000038436967 -658.180868199216 -0.000012432307 -658.180868707333 -0.000000508117 -658.180868876264 -0.000000168931 -658.180868887125 -0.000000010862 -658.180868889091 -0.000000001966 -658.180868889295 -0.000000000204 -658.180868889348 -0.000000000053 -658.180868889352 -0.000000000005 -658.180868889 16 6.477094581725e+02 -3.241255844429e+03 1.080148199202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.56143684e-01 -1.92465228e+00 5.36781575e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003329066 0.012725403 -0.000006969 0.003301728 -0.012693061 -0.000002594 -0.017408943 0.062789580 -0.000005396 0.002597787 0.015239478 -0.000013328 0.002339845 0.000230783 -0.000004578 0.014737151 -0.009226192 -0.000015901 0.009735167 0.011393796 -0.000010620 0.000180002 -0.006045966 -0.000001115 0.002274966 0.008216633 -0.000003547 -0.006395347 -0.007580844 0.000008823 -0.016164251 -0.003945733 0.000009360 -0.002420040 -0.004033578 -0.000002229 -0.016195561 0.005247538 0.000033519 0.010025067 -0.001863795 -0.000000496 0.003632029 -0.066209630 0.000013580 -0.000176994 -0.003359152 0.000001824 0.002315924 -0.004691590 0.000000791 -0.003068308 -0.002156831 0.000002653 0.003138268 0.002730222 0.001287075 0.003138082 0.002731109 -0.001285911 -0.001792117 0.000824314 0.000000134 0.005669863 -0.003769944 -0.000006654 0.004294763 0.003061766 0.000000320 -0.001220390 0.000084196 0.003851559 -0.001220430 0.000085292 -0.003850953 0.002010806 0.000216208 0.000000650 0.066209630 0.011802263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.188679717871 -658.188691763293 -0.000012045423 -658.188691098554 0.000000664739 -658.188691894311 -0.000000795757 -658.188691904862 -0.000000010550 -658.188691910666 -0.000000005805 -658.188691911057 -0.000000000390 -658.188691911093 -0.000000000036 -658.188691911087 0.000000000006 -658.188691911 9 6.471344502663e+02 -3.221580879767e+03 1.070643826737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807921 -18.757071 -14.078304 -14.057780 -10.054643 -9.961662 -9.960829 -9.956324 -9.937862 -9.926699 -9.925189 -9.924263 -9.921233 -9.900616 -1.019621 -0.950736 -0.933922 -0.810166 -0.786966 -0.716653 -0.703555 -0.693659 -0.632917 -0.620865 -0.581196 -0.559774 -0.555477 -0.533249 -0.501555 -0.481228 -0.467761 -0.443904 -0.421277 -0.409597 -0.407887 -0.398071 -0.393185 -0.374377 -0.364885 -0.364230 -0.355096 -0.342344 -0.328913 -0.321556 -0.314152 -0.308710 -0.275956 -0.257382 -0.256733 -0.249476 -0.235803 -0.233885 -0.217487 -0.206663 -0.094723 -0.067048 -0.053832 -0.020911 -0.001383 0.036862 0.044800 0.050079 0.052378 0.054315 0.086356 0.090542 0.092109 0.101433 0.108701 0.118492 0.136682 0.136855 0.149051 0.158615 0.160375 0.177964 0.185276 0.186944 0.195664 0.199185 0.217071 0.235768 0.239770 0.243247 0.254309 0.259863 0.265947 0.267851 0.285814 0.292637 0.296194 0.300122 0.331420 0.335152 0.339385 0.339477 0.347044 0.354258 0.361660 0.372884 0.383298 0.385542 0.389895 0.411893 0.414160 0.416204 0.424751 0.442932 0.460970 0.473459 0.477705 0.489061 0.508194 0.543832 0.547647 0.557818 0.573100 0.586288 0.604766 0.614119 0.644412 0.648510 0.658671 0.697103 0.725534 0.749123 0.766024 0.775965 0.805506 0.819048 0.839791 0.852454 0.860440 0.888394 0.903062 0.923261 0.934200 0.950318 0.992504 1.009849 1.038300 1.046447 1.059234 1.072845 1.075228 1.078076 1.087795 1.157284 1.160675 1.211756 1.248641 1.275129 1.314032 1.366439 1.438859 1.518957 1.641051 1.701544 12.933626 22.269570 22.346896 22.483212 22.502054 22.529983 22.589351 22.612519 22.647212 22.677170 22.761709 31.408815 31.517310 41.503848 41.520829 29.116325 29.117369 22.045083 22.046683 15.959074 15.960016 15.957417 15.953938 15.954967 15.955421 15.955776 15.955027 15.953806 15.956564 2.375400 2.212391 2.745634 1.712524 1.766459 1.539346 1.482644 1.656079 0.804988 1.695020 1.623497 1.542155 1.468882 1.642717 1.454210 1.670794 1.091607 1.201169 1.477620 1.458209 1.243717 2.241517 1.274155 1.134435 1.702842 1.184821 1.245198 1.188846 1.438823 1.265615 1.983174 1.201746 1.144848 1.913261 1.483108 1.851001 2.380505 0.677333 0.899051 1.604419 1.702457 1.264739 1.396731 1.930075 2.124354 2.157126 0.321055 0.255574 1.178021 0.664286 1.404139 1.542113 1.598550 1.163851 1.228509 1.537518 1.315760 2.067086 1.379342 1.102003 1.205055 1.868552 1.195662 1.218714 1.468916 1.069223 1.078800 1.330353 1.974386 1.083204 1.617048 1.270246 1.439125 1.345788 1.817577 1.344365 1.752194 1.650182 1.355929 2.026156 1.278022 1.407743 1.674279 1.802852 1.402094 2.193974 2.279106 1.510449 2.294702 2.100267 2.343744 1.536371 2.269972 2.251588 2.145869 1.517058 2.634544 1.843307 2.694908 2.355924 2.039336 2.509369 2.039943 2.115497 2.302590 2.611651 2.830436 2.412099 2.563064 2.230208 2.634088 2.476872 1.145048 2.585035 2.806412 2.726990 2.532013 2.255719 2.980472 2.751165 2.952383 2.781638 2.977332 2.865942 2.772225 2.797660 2.620167 2.662019 2.464901 2.629738 2.642939 2.579899 2.457947 2.654727 2.631055 2.735057 2.614995 2.818200 2.914846 3.523248 2.910429 3.905116 5.085107 5.267306 2.851611 57.400169 57.395901 57.405081 57.397464 57.384697 57.400688 57.381954 57.387516 57.397402 57.380123 80.093755 80.046443 105.847670 105.846003 6.471344502663D+02 PT1063.400S 2018-03-19T18:14:00.000+01:00 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 O O N N C C C C C C C C C C H H H H H H H H H H H 0.104813 -0.296904 -0.194924 -0.405515 0.046994 0.460179 -0.284830 -0.396500 -0.337879 -0.212040 -0.183824 -0.230151 -0.393026 -0.681656 0.313603 0.297261 0.231166 0.237810 0.231436 0.231434 0.255309 0.218411 0.215476 0.231538 0.231540 0.310279 0.00000 -9.96166 -9.96083 -9.95632 -9.93786 -9.92670 -9.92519 -9.92426 -9.92123 -9.90062 -1.01962 -0.95074 -0.93392 -0.81017 -0.78697 -0.71665 -0.70355 -0.69366 -0.63292 -0.62086 -0.58120 -0.55977 -0.55548 -0.53325 -0.50155 -0.48123 -0.46776 -0.44390 -0.42128 -0.40960 -0.40789 -0.39807 -0.39319 -0.37438 -0.36488 -0.36423 -0.35510 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|26 H 1S|2S 1.03631 0.95998 1.03827 0.73509 1.05870 0.79550 0.34613 0.85714 0.03585 0.00944 0.03029 1.13239 0.85933 0.94863 0.89407 0.96689 1.16632 1.28595 0.17160 0.39990 0.48528 1.13254 0.85915 0.97978 0.84323 1.29219 1.03186 1.05332 0.43389 0.21618 0.38782 1.15915 0.83114 0.83270 0.71172 0.91206 0.98683 1.20341 0.10066 0.18648 0.46498 1.15989 0.83012 0.90133 0.76912 0.83449 1.17262 0.85958 -0.05615 0.22687 0.26242 1.17439 0.81399 0.76236 0.39770 0.90255 0.91982 0.77699 -0.11693 -0.29770 0.21226 1.17437 0.81397 0.75490 0.56442 0.92749 0.93202 0.75558 0.06634 0.09464 0.19807 1.17438 0.81408 0.75182 0.55692 0.91926 0.93143 0.76160 0.07294 0.14938 0.25406 1.17456 0.81397 0.74694 0.67831 0.92988 0.78579 0.80130 0.03760 0.07033 0.28540 1.17442 0.81415 0.75772 0.51265 0.92869 0.92188 0.75442 0.04410 0.05969 0.24136 1.17442 0.81411 0.75878 0.51820 0.94346 0.89973 0.76155 0.16927 -0.07830 0.22236 1.17445 0.81424 0.75122 0.59961 0.72972 0.86133 0.98147 0.02139 0.08974 0.19907 1.17435 0.81413 0.76425 0.51565 0.90342 0.90492 0.79734 0.05244 0.21046 0.24080 1.17422 0.81436 0.72621 0.68195 0.88336 0.90202 0.93554 0.14948 0.17568 0.22925 1.17450 0.81440 0.80412 0.11036 0.82210 0.86303 0.78752 0.08153 0.06521 0.15591 0.50761 0.19351 0.51478 0.25666 0.51473 0.24968 0.51303 0.25511 0.51303 0.25511 0.51316 0.23334 0.51275 0.27644 0.50693 0.27798 0.50878 0.26180 0.50878 0.26180 0.48705 0.20495 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 O O N N C C C C C C C C C C H H H H H H H H H H H 0.097304 -0.310364 -0.229964 -0.389130 0.039718 0.454572 -0.281796 -0.385884 -0.324067 -0.209075 -0.183577 -0.222251 -0.377753 -0.672056 0.321321 0.298881 0.228563 0.235586 0.231865 0.231861 0.253506 0.210807 0.215093 0.229422 0.229422 0.307997 0.00000 7.61546764e-01 -2.01674213e+00 6.12066793e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9357 -5.1260 0.0016 5.4793 -79.2747 -99.4333 -105.9519 3.5181 -0.0050 -0.0005 15.6119 -4.5467 -11.0653 3.5181 -0.0050 -0.0005 257.1824 -140.6643 0.1940 32.7947 -59.9948 0.0553 73.3295 -39.1011 0.0720 0.0148 -7686.3084 -1533.2934 -139.6338 767.4427 -0.1494 475.1165 0.2580 0.0814 0.3259 -1701.4287 -1548.8409 -313.6664 0.0498 0.0681 183.4099 0 -658.1886919 8.846E-9 1.922E-5 11.6070895,-3.3803458,-8.2267437,2.6156564,-0.003743,-0.0003677 C01 [X(C10H11I1N2O2)] 0.7615468 -2.0167421 0.0006121 @ 0.000001731 -0.000010243 -0.000000086 0.000038917 -0.000016144 -0.000001406 -0.000006333 -0.000033014 -0.000002239 0.000022402 -0.000066208 -0.000000262 -0.000076257 0.000022485 -0.000000567 -0.000015749 0.000017195 0.000001803 0.000011144 -0.000009486 0.000000398 0.000015059 -0.000000393 0.000000376 0.000018872 0.000028177 -0.000000105 -0.000012566 0.000009129 -0.000000255 -0.000014870 0.000002254 0.000000072 -0.000044565 -0.000029501 -0.000000636 0.000030762 0.000014258 -0.000004331 0.000016762 0.000014163 0.000000007 0.000027659 0.000073010 0.000005909 0.000001459 0.000006009 -0.000000146 -0.000001871 -0.000006101 0.000000127 -0.000002030 0.000002553 0.000000009 0.000009319 0.000002658 -0.000000935 0.000009112 0.000002556 0.000001045 -0.000003464 0.000009599 -0.000000013 -0.000010430 -0.000007183 0.000001186 0.000000605 -0.000009811 0.000000032 -0.000003558 -0.000013275 0.000008472 -0.000003562 -0.000013303 -0.000008448 -0.000008548 0.000010613 -0.000000007 307.02366999999987 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000276015 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11IN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.02366999999987 0 1 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1956.inp" -scrdir="/scratch/" chk=000276015-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 000276015 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000173 0.000038 0.015686 0.003555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.6138961425 173 399 173 54 54 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 0 307.02366999999987 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.952889 0.000000 7.125235 2.362402 0.000000 7.041871 2.248325 2.377331 0.000000 5.712129 3.555096 2.860883 1.375404 0.000000 4.440881 5.918043 5.159103 3.672003 2.422443 0.000000 3.094965 6.389893 5.097398 4.252090 2.876868 1.426134 0.000000 4.967662 7.033183 6.518819 4.801688 3.699797 1.420763 2.458657 0.000000 2.157056 7.791553 6.407937 5.653777 4.279207 2.441662 1.404134 2.810613 0.000000 4.432069 8.331753 7.585930 6.084727 4.876856 2.455900 2.834014 1.410655 2.434193 0.000000 3.102238 8.678999 7.553606 6.457137 5.125059 2.846701 2.463971 2.453082 1.416163 1.413897 0.000000 9.859887 1.492000 2.782824 3.630067 4.828565 7.242984 7.548567 8.429268 8.928831 9.686586 9.923886 0.000000 5.604924 4.544156 4.172028 2.305157 1.316834 1.469023 2.519492 2.497441 3.794632 3.793985 4.315601 5.931837 0.000000 11.268029 2.421409 4.273320 4.656631 5.976502 8.328202 8.801656 9.397973 10.200401 10.723140 11.100113 1.524879 6.929174 0.000000 7.565486 1.407486 1.245821 1.399869 2.404358 4.826746 5.112983 6.069654 6.501368 7.280260 7.480426 2.443594 3.589815 3.722660 0.000000 3.184931 5.816775 4.237328 3.857143 2.541798 2.173403 1.093409 3.441140 2.190953 3.927217 3.463620 6.839768 2.722469 8.181523 4.458900 0.000000 6.064519 7.026676 6.881088 4.885924 4.021877 2.183448 3.452878 1.096859 3.907472 2.176774 3.444927 8.483309 2.709514 9.299672 6.246390 4.344926 0.000000 5.272024 9.210747 8.607273 6.978362 5.840638 3.448995 3.929137 2.177663 3.426355 1.095137 2.170738 10.604076 4.673343 11.570670 8.230186 5.022355 2.508815 0.000000 9.736390 2.118003 2.721415 3.954780 5.019615 7.415050 7.597106 8.652274 8.944695 9.856711 10.001968 1.105013 6.183586 2.199235 2.691817 6.822146 8.783620 10.805822 0.000000 9.736560 2.118002 2.721552 3.954799 5.019655 7.415091 7.597199 8.652289 8.944799 9.856745 10.002042 1.105013 6.183595 2.199234 2.691893 6.822270 8.783601 10.805840 1.789977 0.000000 3.168192 9.752267 8.546457 7.538936 6.197200 3.940269 3.453183 3.445187 2.188202 2.183005 1.093570 10.975293 5.409167 12.173651 8.532312 4.368984 4.349202 2.504600 11.028979 11.029060 0.000000 6.584278 4.622256 4.796081 2.570231 2.129837 2.202997 3.492516 2.680279 4.643812 4.088064 4.905973 6.093817 1.109062 6.878841 3.967885 3.818134 2.420951 4.775513 6.449633 6.449608 5.980350 0.000000 12.017125 3.392579 4.911344 5.640107 6.917596 9.305365 9.690061 10.420666 11.077415 11.724299 12.037751 2.162861 7.935831 1.105145 4.577151 9.001069 10.362487 12.597370 2.545788 2.545793 13.099751 7.942321 0.000000 11.506259 2.678344 4.697920 4.758882 6.097064 8.368032 8.937854 9.361750 10.335585 10.709758 11.165058 2.179269 6.945933 1.103417 4.008728 8.388938 9.189968 11.513250 3.114177 2.547920 12.245292 6.794170 1.790218 0.000000 11.506109 2.678336 4.697837 4.758856 6.097022 8.367987 8.937766 9.361726 10.335488 10.709717 11.164983 2.179268 6.945915 1.103417 4.008670 8.388830 9.189976 11.513223 2.547923 3.114175 12.245210 6.794182 1.790218 1.791189 0.000000 7.816417 2.309913 3.249012 1.030571 2.118174 4.030701 4.876686 4.932261 6.247279 6.301367 6.876858 3.801114 2.563666 4.516406 2.083368 4.658278 4.783591 7.087046 4.267245 4.267219 7.970285 2.362640 5.581193 4.481889 4.481903 0.000000 C10H11IN2O2 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 0 307.02366999999987 AuxInfo=1/0/N:14,12,10,8,11,7,13,6,9,15,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26IOO1NN2C3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s7;s8;s9s10;s2;s5s6;s12;s2s3s4;s7;s8;s10;s12;s12;s11;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7525177 0.1143375 0.0993826 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= 6216 NPrTT= 31458 LenC2= 5355 LenP2D= 17624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.08D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -657.903894661773 -657.734588586426 0.169306075348 -658.093664570594 -0.359075984168 -658.135582230500 -0.041917659906 -658.171420854462 -0.035838623962 -658.187308765302 -0.015887910840 -658.188661230700 -0.001352465397 -658.188774232095 -0.000113001395 -658.188795612861 -0.000021380766 -658.188796295392 -0.000000682531 -658.188796584217 -0.000000288825 -658.188796613161 -0.000000028945 -658.188796617639 -0.000000004477 -658.188796618209 -0.000000000570 -658.188796618307 -0.000000000098 -658.188796618318 -0.000000000011 -658.188796618 16 6.471348397506e+02 -3.221582011888e+03 1.070644479377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 402653184 MDV= 289268610 LenX= 289268610 LenY= 289238240 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= 15051 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= 402652747 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=115915723. 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= 15051 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. 80 vectors produced by pass 0 Test12= 7.93D-15 1.23D-09 XBig12= 6.75D+02 2.13D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.93D-15 1.23D-09 XBig12= 1.98D+02 2.97D+00. 78 vectors produced by pass 2 Test12= 7.93D-15 1.23D-09 XBig12= 1.14D+00 2.63D-01. 78 vectors produced by pass 3 Test12= 7.93D-15 1.23D-09 XBig12= 4.78D-04 3.04D-03. 60 vectors produced by pass 4 Test12= 7.93D-15 1.23D-09 XBig12= 1.29D-07 4.05D-05. 11 vectors produced by pass 5 Test12= 7.93D-15 1.23D-09 XBig12= 1.05D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.23D-09 XBig12= 1.13D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.393 -11.615 182.885 0.000 0.002 63.830 458.000 -31.020 377.592 0.000 0.004 94.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.500S 2018-03-19T18:18:50.000+01:00 -18.80791 -18.75707 -14.07830 -14.05777 -10.05464 -9.96166 -9.96081 -9.95632 -9.93785 -9.92669 -9.92517 -9.92425 -9.92122 -9.90061 -1.01962 -0.95073 -0.93392 -0.81016 -0.78696 -0.71665 -0.70354 -0.69365 -0.63290 -0.62086 -0.58119 -0.55977 -0.55547 -0.53324 -0.50155 -0.48122 -0.46775 -0.44390 -0.42127 -0.40959 -0.40788 -0.39807 -0.39318 -0.37437 -0.36488 -0.36422 -0.35509 -0.34233 -0.32890 -0.32155 -0.31415 -0.30870 -0.27595 -0.25738 -0.25672 -0.24947 -0.23580 -0.23393 -0.21748 -0.20666 -0.09471 -0.06702 -0.05382 -0.02091 -0.00137 0.03687 0.04483 0.05009 0.05240 0.05436 0.08636 0.09055 0.09212 0.10143 0.10873 0.11851 0.13670 0.13686 0.14906 0.15862 0.16038 0.17797 0.18528 0.18696 0.19570 0.19922 0.21714 0.23580 0.23977 0.24331 0.25432 0.25998 0.26595 0.26786 0.28583 0.29275 0.29621 0.30016 0.33147 0.33522 0.33937 0.33950 0.34707 0.35426 0.36165 0.37292 0.38331 0.38557 0.38991 0.41191 0.41415 0.41622 0.42477 0.44295 0.46098 0.47347 0.47771 0.48908 0.50821 0.54381 0.54760 0.55781 0.57315 0.58628 0.60475 0.61412 0.64443 0.64847 0.65863 0.69708 0.72555 0.74911 0.76606 0.77596 0.80551 0.81905 0.83980 0.85253 0.86045 0.88842 0.90307 0.92330 0.93422 0.95036 0.99251 1.00986 1.03830 1.04648 1.05924 1.07289 1.07524 1.07813 1.08783 1.15732 1.16072 1.21181 1.24867 1.27516 1.31404 1.36647 1.43888 1.51893 1.64109 1.70156 12.93373 22.26959 22.34690 22.48323 22.50207 22.53000 22.58937 22.61254 22.64723 22.67719 22.76172 31.40882 31.51732 41.50386 41.52083 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 O O N N C C C C C C C C C C H H H H H H H H H H H 0.097312 -0.310413 -0.229931 -0.389124 0.039660 0.454551 -0.281734 -0.385868 -0.324124 -0.209062 -0.183483 -0.222185 -0.377702 -0.672072 0.321259 0.298873 0.228556 0.235574 0.231860 0.231856 0.253470 0.210802 0.215091 0.229419 0.229420 0.307994 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 N N C C C C C C C C C C 0.097312 -0.310413 -0.229931 -0.081130 0.039660 0.454551 0.017139 -0.157312 -0.324124 0.026512 0.069987 0.241532 -0.166900 0.001857 0.321259 0.00000 1.20088462e+00 1.79022739e+00 1.13855847e-04 2.84392936e+02 -1.16151158e+01 1.82885499e+02 -2.56031617e-04 2.08507239e-03 6.38296521e+01 -4.7282 -0.0010 -0.0006 0.0003 0.6602 5.5578 17.7789 32.2294 44.2648 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 17.4653 32.2229 44.2381 55.5558 94.7491 103.7331 145.3744 167.0389 182.6582 237.2449 239.4579 253.5436 258.6050 272.9513 312.8263 350.7573 424.1502 436.5751 504.0352 552.3715 631.1408 639.0801 651.6804 688.6961 693.4924 709.1529 788.0863 800.0976 842.3583 878.2777 901.4189 923.7916 946.5752 978.5362 981.3242 985.1126 1030.0258 1059.7964 1089.5728 1106.0488 1123.0272 1139.8512 1162.8285 1181.7793 1230.9886 1250.7719 1283.9101 1335.1982 1359.6154 1377.5317 1400.5597 1415.9092 1454.3966 1463.9616 1476.7136 1488.9659 1508.6916 1553.4188 1590.2038 1597.4554 1690.7463 2976.2922 2996.1233 3009.8873 3068.3023 3093.5729 3107.3501 3124.8483 3150.4169 3171.7676 3175.2695 3405.9133 2.9398 7.6449 4.6746 3.7535 6.0363 3.3079 4.5370 4.6301 5.9039 2.9129 8.1693 1.1909 5.5825 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