Gaussian 09 GINC-KIMIK2079 CBGUSER 000214999 EM64L-G09RevD.01 24-Nov-2017 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 733.7392800000007 0 1 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22735.inp" -scrdir="/scratch/" chk=000214999.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 000214999 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 30 127 127 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 1 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 18 18 18 16 17 19 20 11 28 14 29 15 21 30 21 12 15 25 12 14 22 23 24 15 16 17 26 27 20 19 19 20 21 2.1066 2.1086 2.1054 2.1053 1.4301 0.9878 1.428 1.0006 1.2187 1.3688 0.9997 1.2032 1.4766 1.3863 1.0153 1.5483 1.5416 1.114 1.1185 1.1139 1.5178 1.4013 1.4003 1.1051 1.108 1.3937 1.3936 1.4004 1.4005 1.5023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 11 14 21 12 12 15 5 5 5 12 12 14 10 10 10 11 11 23 15 15 16 6 6 6 11 11 26 7 7 10 1 1 13 2 2 13 19 19 20 3 3 17 4 4 16 8 8 9 5 6 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 15 25 25 12 14 22 14 22 22 11 23 24 23 24 24 16 17 17 11 26 27 26 27 27 10 13 13 13 20 20 13 19 19 20 21 21 17 18 18 16 18 18 9 18 18 110.0518 109.31 112.4184 120.7973 117.2691 121.9033 107.002 110.2459 102.9471 113.1861 111.6221 111.2559 111.9128 110.072 109.4632 109.64 109.0629 106.5381 119.7933 120.2828 119.8655 110.443 110.2016 103.788 111.6979 110.4822 109.9499 123.4365 122.0493 114.5124 118.8466 121.0672 120.0858 119.0685 120.76 120.1712 120.1592 119.9135 119.919 122.6013 117.5676 119.8302 122.5552 117.5581 119.8859 122.0176 109.172 128.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 28 28 28 29 29 29 30 30 15 15 15 25 25 25 12 12 25 25 5 5 5 14 14 14 22 22 22 5 5 5 12 12 12 22 22 22 16 16 17 17 15 15 17 17 15 15 16 16 1 1 13 13 2 2 13 13 20 20 21 21 19 19 21 21 19 19 20 20 5 5 5 6 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 14 14 14 21 21 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 12 14 22 11 26 27 9 18 11 23 24 11 23 24 7 13 7 13 10 23 24 10 23 24 10 23 24 6 26 27 6 26 27 6 26 27 7 10 7 10 1 20 1 20 2 19 2 19 4 18 4 18 3 18 3 18 3 17 3 17 4 16 4 16 8 9 8 9 -77.6987 45.7786 164.5477 -86.3333 37.5555 155.2429 0.0522 -179.9657 -88.693 33.4945 150.274 89.3399 -148.4725 -31.6931 1.5672 -177.964 -176.3732 4.0956 -161.178 76.3878 -39.9135 77.1789 -45.2553 -161.5566 -49.2635 -171.6977 72.001 -73.5326 163.4456 40.7192 46.2707 -76.7511 160.5225 172.9071 49.8853 -72.8411 -86.884 92.6544 90.3315 -90.1302 -2.1764 177.583 -179.4036 0.3558 2.2422 -177.5513 179.4557 -0.3378 -0.5593 179.7766 179.6867 0.0226 0.5031 -179.8486 -179.7069 -0.0586 -179.8956 0.4387 1.1585 -178.5073 179.8987 -0.4207 -1.1555 178.5252 -90.5233 89.4573 90.5283 -89.4912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 9870 NPrTT= 48613 LenC2= 8700 LenP2D= 28005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 3.45D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00649 0.00739 0.00844 0.01045 0.01160 0.01254 0.01348 0.01594 0.01697 0.01918 0.02078 0.02100 0.02104 0.02123 0.02130 0.02139 0.02144 0.02423 0.03248 0.04142 0.04265 0.04595 0.04999 0.05522 0.05816 0.06569 0.07976 0.09851 0.11372 0.13231 0.13756 0.13818 0.13844 0.13948 0.14670 0.15168 0.15925 0.16013 0.16862 0.17452 0.20201 0.22673 0.23283 0.24199 0.24914 0.24970 0.24977 0.24986 0.24991 0.24992 0.25093 0.25191 0.25370 0.25919 0.27727 0.28143 0.30288 0.31754 0.31814 0.32170 0.32201 0.32803 0.32976 0.33445 0.34280 0.36955 0.41057 0.41467 0.42760 0.43076 0.45051 0.45616 0.46172 0.46670 0.47134 0.47721 0.48312 0.49716 0.50403 0.51192 0.66937 0.85926 1.01382 RFO step: Lambda=-3.07502295D-07. 1 2 3 0.00147562 0.00000111 0.00000000 0.00000082 0.00000021 0.00000021 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 R27 R28 R29 R30 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 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.06064 4.05547 4.05251 4.05191 2.77692 1.88385 2.77245 1.89393 2.40526 2.63064 1.88366 2.35647 2.79281 2.59413 1.93191 2.93971 2.91349 2.08849 2.08924 2.08435 2.88334 2.68874 2.68448 2.09243 2.08489 2.67962 2.68037 2.68235 2.68297 2.86172 1.84578 1.86586 1.91555 2.13339 2.07717 2.06535 1.86235 1.90946 1.84506 1.98042 1.93331 1.92703 2.02454 1.88344 1.89275 1.88744 1.88726 1.88421 2.07727 2.11323 2.09135 1.91311 1.94950 1.85366 1.94261 1.89604 1.90609 2.15767 2.11312 2.01149 2.06368 2.12276 2.09667 2.06764 2.11836 2.09718 2.10056 2.08971 2.09234 2.13477 2.05802 2.09039 2.13470 2.05831 2.09018 2.16259 1.93410 2.18649 -1.44757 0.70148 2.77659 -1.49705 0.66438 2.74090 -0.00257 3.13830 -1.58652 0.53315 2.57002 1.68674 -2.47678 -0.43991 0.14775 -2.94854 -3.12465 0.06225 -3.13606 1.02959 -1.00649 1.04295 -1.07458 -3.11067 -1.13594 3.02971 0.99362 -1.04404 3.07369 0.97441 1.03331 -1.13215 3.05177 -3.06761 1.05012 -1.04915 -1.57394 1.52361 1.51199 -1.67365 -0.03421 3.09405 -3.12084 0.00742 0.04603 -3.09389 3.13151 -0.00841 -0.01523 3.12717 3.14016 -0.00063 0.00196 -3.13726 -3.14134 0.00261 -3.13511 0.00422 0.04313 -3.10072 3.13715 -0.00521 -0.04114 3.09968 -1.59040 1.55046 1.58766 -1.55466 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00012 0.00000 -0.00001 -0.00001 0.00007 0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00003 -0.00007 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00010 -0.00006 -0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00009 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00011 -0.00013 0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00005 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00017 0.00004 0.00011 0.00015 -0.00005 -0.00012 -0.00020 -0.00020 -0.00003 0.00006 -0.00001 0.00001 -0.00006 0.00007 0.00001 -0.00008 -0.00017 -0.00001 -0.00001 0.00000 0.00006 0.00008 0.00006 0.00002 -0.00001 0.00008 0.00004 0.00008 0.00006 -0.00001 0.00009 0.00032 0.00000 -0.00013 -0.00009 0.00015 0.00016 -0.00002 -0.00017 -0.00017 0.00007 0.00013 0.00011 -0.00017 0.00014 -0.00006 0.00007 -0.00010 -0.00007 0.00007 -0.00001 -0.00010 0.00003 0.00005 -0.00003 -0.00003 0.00008 -0.00006 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00006 0.00002 0.00033 0.00021 0.00026 -0.00026 -0.00034 -0.00020 0.00007 -0.00015 -0.00085 -0.00099 -0.00113 -0.00017 -0.00031 -0.00045 0.00128 0.00056 0.00060 -0.00013 0.00005 0.00025 0.00037 0.00007 0.00027 0.00039 -0.00004 0.00017 0.00028 -0.00001 0.00004 -0.00001 0.00007 0.00012 0.00006 0.00014 0.00019 0.00013 -0.00089 -0.00019 -0.00098 -0.00028 -0.00004 -0.00010 0.00005 -0.00002 0.00003 0.00004 -0.00006 -0.00006 0.00012 0.00001 0.00018 0.00008 0.00012 0.00007 0.00012 0.00007 -0.00006 -0.00001 -0.00008 -0.00003 -0.00017 -0.00006 -0.00014 -0.00004 0.00017 -0.00006 0.00015 -0.00008 -0.00017 -0.00004 0.00000 -0.00007 0.00011 0.00005 0.00015 0.00028 0.00005 -0.00010 0.00001 -0.00004 -0.00004 -0.00016 0.00000 0.00002 -0.00010 0.00001 -0.00003 -0.00003 0.00010 0.00002 0.00003 -0.00002 0.00003 -0.00010 -0.00010 -0.00005 0.00000 0.00003 0.00028 -0.00078 -0.00001 0.00020 -0.00003 -0.00011 -0.00020 0.00004 0.00015 0.00047 -0.00008 -0.00039 0.00010 -0.00008 -0.00011 0.00026 -0.00040 0.00024 -0.00002 0.00010 -0.00007 0.00030 -0.00013 -0.00007 0.00001 -0.00028 0.00017 0.00004 -0.00012 0.00011 0.00015 -0.00015 0.00001 0.00022 -0.00027 0.00005 -0.00004 0.00003 0.00001 -0.00018 0.00017 0.00002 -0.00027 0.00023 0.00004 -0.00002 0.00001 0.00002 0.00020 0.00067 0.00032 0.00025 0.00038 0.00047 0.00112 -0.00103 0.00088 0.00123 0.00141 0.00040 0.00075 0.00094 -0.00005 -0.00068 0.00043 -0.00021 0.00134 0.00117 0.00096 0.00114 0.00097 0.00076 0.00136 0.00119 0.00098 -0.00179 -0.00184 -0.00187 -0.00171 -0.00176 -0.00179 -0.00177 -0.00182 -0.00185 -0.00178 -0.00116 -0.00176 -0.00114 -0.00092 0.00005 -0.00094 0.00003 -0.00048 0.00028 -0.00046 0.00029 0.00043 0.00069 -0.00058 -0.00031 0.00017 0.00044 -0.00060 -0.00033 0.00031 0.00005 0.00025 -0.00001 0.00052 0.00027 0.00059 0.00033 0.00139 -0.00079 0.00133 -0.00085 -0.00001 0.00000 0.00011 0.00008 0.00006 -0.00007 -0.00005 0.00007 0.00002 -0.00004 -0.00001 -0.00003 -0.00010 -0.00009 0.00001 -0.00006 -0.00026 0.00000 -0.00004 -0.00003 0.00016 0.00009 0.00009 0.00000 0.00002 -0.00002 -0.00007 0.00003 0.00006 0.00002 0.00037 -0.00046 -0.00001 0.00007 -0.00013 0.00004 -0.00005 0.00002 -0.00002 0.00030 -0.00001 -0.00026 0.00021 -0.00026 0.00004 0.00020 -0.00032 0.00014 -0.00009 0.00016 -0.00008 0.00020 -0.00010 -0.00002 -0.00002 -0.00031 0.00024 -0.00002 -0.00003 0.00010 0.00016 -0.00015 0.00001 0.00027 -0.00034 0.00007 -0.00003 0.00004 -0.00001 -0.00021 0.00021 0.00000 -0.00022 0.00019 0.00004 0.00001 -0.00005 0.00004 0.00054 0.00089 0.00058 -0.00001 0.00004 0.00027 0.00119 -0.00118 0.00003 0.00024 0.00028 0.00023 0.00044 0.00048 0.00123 -0.00013 0.00102 -0.00034 0.00138 0.00142 0.00132 0.00121 0.00124 0.00114 0.00132 0.00136 0.00126 -0.00179 -0.00179 -0.00188 -0.00164 -0.00164 -0.00173 -0.00163 -0.00163 -0.00171 -0.00267 -0.00135 -0.00275 -0.00143 -0.00096 -0.00006 -0.00089 0.00001 -0.00045 0.00031 -0.00052 0.00024 0.00054 0.00070 -0.00039 -0.00023 0.00030 0.00052 -0.00048 -0.00026 0.00025 0.00004 0.00017 -0.00004 0.00036 0.00020 0.00045 0.00029 0.00156 -0.00085 0.00148 -0.00093 4.06063 4.05547 4.05262 4.05199 2.77698 1.88379 2.77240 1.89401 2.40528 2.63060 1.88366 2.35644 2.79271 2.59404 1.93192 2.93965 2.91322 2.08849 2.08920 2.08432 2.88350 2.68883 2.68457 2.09243 2.08491 2.67960 2.68031 2.68238 2.68303 2.86174 1.84615 1.86540 1.91554 2.13345 2.07704 2.06538 1.86230 1.90948 1.84504 1.98072 1.93330 1.92677 2.02475 1.88319 1.89279 1.88763 1.88693 1.88435 2.07718 2.11339 2.09127 1.91331 1.94940 1.85364 1.94259 1.89573 1.90633 2.15765 2.11310 2.01159 2.06384 2.12260 2.09668 2.06791 2.11802 2.09725 2.10053 2.08975 2.09233 2.13457 2.05823 2.09039 2.13447 2.05850 2.09021 2.16260 1.93404 2.18653 -1.44703 0.70236 2.77717 -1.49706 0.66442 2.74117 -0.00138 3.13713 -1.58648 0.53338 2.57030 1.68697 -2.47635 -0.43943 0.14898 -2.94866 -3.12363 0.06191 -3.13468 1.03101 -1.00517 1.04415 -1.07334 -3.10953 -1.13462 3.03107 0.99488 -1.04583 3.07189 0.97253 1.03167 -1.13379 3.05004 -3.06923 1.04849 -1.05087 -1.57661 1.52226 1.50924 -1.67508 -0.03516 3.09400 -3.12173 0.00743 0.04559 -3.09358 3.13099 -0.00817 -0.01468 3.12787 3.13977 -0.00086 0.00226 -3.13675 3.14136 0.00235 -3.13485 0.00427 0.04330 -3.10077 3.13751 -0.00501 -0.04070 3.09997 -1.58884 1.54962 1.58914 -1.55559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000031 0.006026 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.346349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 18 18 18 16 17 19 20 11 28 14 29 15 21 30 21 12 15 25 12 14 22 23 24 15 16 17 26 27 20 19 19 20 21 2.1488 2.1461 2.1445 2.1442 1.4695 0.9969 1.4671 1.0022 1.2728 1.3921 0.9968 1.247 1.4779 1.3728 1.0223 1.5556 1.5418 1.1052 1.1056 1.103 1.5258 1.4228 1.4206 1.1073 1.1033 1.418 1.4184 1.4194 1.4198 1.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 A48 11 14 21 12 12 15 5 5 5 12 12 14 10 10 10 11 11 23 15 15 16 6 6 6 11 11 26 7 7 10 1 1 13 2 2 13 19 19 20 3 3 17 4 4 16 8 8 9 5 6 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 15 25 25 12 14 22 14 22 22 11 23 24 23 24 24 16 17 17 11 26 27 26 27 27 10 13 13 13 20 20 13 19 19 20 21 21 17 18 18 16 18 18 9 18 18 105.7555 106.9059 109.7529 122.2341 119.0128 118.3356 106.7047 109.4041 105.7143 113.4696 110.7706 110.4107 115.9976 107.9133 108.4468 108.1421 108.132 107.9571 119.0187 121.079 119.8257 109.6133 111.6981 106.2067 111.3033 108.6352 109.2107 123.6256 121.073 115.2496 118.2401 121.6249 120.1304 118.467 121.3731 120.1598 120.3531 119.7314 119.8822 122.3135 117.9158 119.7706 122.309 117.9327 119.7583 123.9074 110.8157 125.2768 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 28 28 28 29 29 29 30 30 15 15 15 25 25 25 12 12 25 25 5 5 5 14 14 14 22 22 22 5 5 5 12 12 12 22 22 22 16 16 17 17 15 15 17 17 15 15 16 16 1 1 13 13 2 2 13 13 20 20 21 21 19 19 21 21 19 19 20 5 5 5 6 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 11 11 11 14 14 14 21 21 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 12 14 22 11 26 27 9 18 11 23 24 11 23 24 7 13 7 13 10 23 24 10 23 24 10 23 24 6 26 27 6 26 27 6 26 27 7 10 7 10 1 20 1 20 2 19 2 19 4 18 4 18 3 18 3 18 3 17 3 17 4 16 4 16 8 9 8 -82.9396 40.1916 159.0868 -85.7747 38.0661 157.0422 -0.1475 179.8116 -90.9006 30.5471 147.2513 96.643 -141.9093 -25.205 8.4654 -168.9387 -179.0293 3.5666 -179.6829 58.9914 -57.6679 59.7565 -61.5692 -178.2285 -65.0847 173.5896 56.9303 -59.8191 176.1092 55.8298 59.2045 -64.8673 174.8534 -175.7608 60.1674 -60.1119 -90.18 87.2963 86.6305 -95.8932 -1.9599 177.2762 -178.8112 0.425 2.6375 -177.2669 179.4225 -0.4819 -0.8724 179.1736 179.9179 -0.0361 0.1126 -179.7519 180.0142 0.1497 -179.6284 0.242 2.4711 -177.6585 179.7454 -0.2986 -2.3572 177.5988 -91.1233 88.835 90.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 733.7392800000007 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038528 0.000000 7.009142 3.606696 0.000000 3.613869 7.009919 5.978177 0.000000 6.958705 5.754362 9.126281 9.926846 0.000000 6.070928 4.972646 8.336857 9.033885 3.000023 0.000000 3.616750 3.690799 6.249343 6.211334 4.683446 2.872014 0.000000 6.103163 6.100169 3.589734 3.589816 10.843661 9.626160 6.900778 0.000000 6.280159 6.275805 3.627141 3.627533 10.691423 10.096018 7.455767 2.251170 0.000000 3.704977 3.680260 6.245326 6.263763 3.692096 3.641700 2.295459 7.327450 7.169427 0.000000 5.985215 4.377359 7.736822 8.742595 1.430069 2.439966 3.473387 9.453968 9.373735 2.506809 0.000000 4.586649 4.631091 7.583991 7.561857 2.395229 2.864496 2.825282 8.760580 8.643996 1.476644 1.548280 0.000000 3.041302 3.045685 4.398836 4.398765 5.975643 5.024344 2.398349 4.934762 5.125097 2.443660 4.630511 3.834248 0.000000 6.346775 4.057139 7.593707 9.018622 2.438715 1.428006 3.110521 9.346926 9.604336 3.216732 1.541576 2.579357 4.734478 0.000000 3.215945 3.234801 5.610619 5.604138 4.623204 3.589602 1.218732 6.403061 6.628367 1.386322 3.323320 2.489701 1.517771 3.418802 0.000000 2.106569 4.370658 4.902599 3.087527 6.969757 6.032248 3.254705 4.427835 4.602310 3.315344 5.720641 4.655438 1.401265 5.933863 2.525998 0.000000 4.366079 2.108645 3.088156 4.901296 6.510687 5.610467 3.283891 4.427353 4.601528 3.300724 5.099148 4.669732 1.400253 5.060574 2.531351 2.424539 0.000000 4.383578 4.382026 3.020369 3.020269 8.634641 7.736849 5.043255 2.341232 2.443463 5.071747 7.275244 6.532772 2.793980 7.364378 4.311090 2.418445 2.417613 0.000000 4.904753 3.065059 2.105390 4.352480 7.859622 6.981947 4.539856 3.193309 3.325889 4.556102 6.458561 5.981005 2.421673 6.440654 3.813018 2.798487 1.393645 1.400366 0.000000 3.067607 4.905682 4.352654 2.105346 8.244139 7.325469 4.518521 3.193503 3.326252 4.566285 6.960032 5.969517 2.421569 7.147910 3.809056 1.393711 2.797227 1.400473 2.427540 0.000000 5.570281 5.567082 3.174621 3.174558 10.088360 9.219169 6.522454 1.368826 1.203202 6.535668 8.730767 8.005213 4.296072 8.820644 5.813371 3.793584 3.792956 1.502331 2.513231 2.513392 0.000000 6.410363 4.001505 7.286172 8.831017 1.999973 3.405799 4.061294 9.325908 9.057510 2.719718 1.113975 2.215669 4.700594 2.205118 3.649467 5.862158 4.925823 7.124479 6.210014 6.976648 8.514085 0.000000 4.374042 5.207812 8.139230 7.643210 2.790816 2.411752 2.555042 8.999727 9.102948 2.136652 2.193721 1.118526 4.115307 2.724510 2.653627 4.793574 5.113852 6.876956 6.427040 6.174678 8.368608 3.129232 0.000000 4.864697 5.482118 8.253638 7.865576 2.489995 3.790574 3.828327 9.362921 9.027945 2.125440 2.182800 1.113939 4.528092 3.506111 3.351833 5.165514 5.405190 7.076307 6.631811 6.437368 8.501424 2.627070 1.789218 0.000000 3.934709 3.780639 5.993647 6.094125 4.124591 4.569056 3.202859 7.185047 6.723323 1.015343 3.032591 2.141324 2.606022 3.959661 2.107273 3.358096 3.283302 4.857038 4.378560 4.434461 6.240112 2.905019 2.990591 2.377932 0.000000 6.128148 3.045579 6.586739 8.453218 3.387329 2.085778 2.733175 8.450044 8.789546 3.104930 2.203976 2.993728 4.088408 1.105137 2.992255 5.386449 4.198529 6.558338 5.544715 6.491660 7.977154 2.509952 3.239106 4.020319 3.799787 0.000000 7.452114 4.671519 8.273321 10.095581 2.577415 2.005248 4.166148 10.258304 10.521461 4.257960 2.190764 3.511998 5.770483 1.107990 4.507717 7.009006 5.962377 8.323101 7.313850 8.190419 9.750968 2.638724 3.663339 4.295486 4.918748 1.812333 0.000000 7.066757 6.274428 9.692894 10.223741 0.987774 2.612967 4.710590 11.230742 11.231983 4.121799 1.997363 2.720796 6.331053 2.526075 4.879837 7.270152 6.968912 9.074720 8.346070 8.599314 10.557052 2.838176 2.709402 2.899761 4.715540 3.600390 2.597135 0.000000 5.229283 4.692533 7.829824 8.165145 3.655113 1.000621 2.001470 8.827473 9.396050 3.259435 2.842805 2.795603 4.308453 1.996360 2.908211 5.222350 5.009745 6.996146 6.345004 6.514252 8.475118 3.770398 2.195495 3.805954 4.254719 2.235259 2.826225 3.351016 0.000000 6.974325 6.971153 4.131060 4.130351 11.808267 10.620705 7.900345 0.999675 2.389914 8.286691 10.419114 9.730053 5.914104 10.323102 7.392619 5.369059 5.368868 3.243963 4.078695 4.078561 1.979077 10.256336 9.985752 10.306609 8.099803 9.413163 11.221330 12.212941 9.824670 0.000000 0.1082667 0.0889869 0.0507487 -14.05446 -10.06838 -10.04100 -9.99761 -9.99719 -9.99709 -9.99645 -9.97823 -9.97480 -9.95724 -9.94825 -9.93918 -1.06246 -1.01339 -0.97559 -0.94928 -0.92302 -0.87571 -0.86168 -0.77651 -0.77439 -0.70293 -0.69565 -0.68789 -0.66606 -0.65828 -0.64156 -0.63210 -0.58794 -0.56459 -0.56387 -0.55656 -0.51141 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4.459928 3.076344 3.076571 8.871825 7.751890 5.110445 2.393623 2.455493 5.128281 7.537653 6.578000 2.836899 7.470606 4.361663 2.454577 2.454787 0.000000 4.988974 3.128393 2.144496 4.427010 8.219734 6.999103 4.595013 3.261235 3.337546 4.645775 6.809085 6.099026 2.460587 6.579397 3.865812 2.840873 1.418393 1.419438 0.000000 3.134239 4.986803 4.427205 2.144180 8.318284 7.329952 4.592591 3.262118 3.341550 4.577300 7.105523 5.932372 2.461835 7.200415 3.849356 1.417996 2.841168 1.419767 2.463186 0.000000 5.664835 5.655995 3.227717 3.232031 10.359893 9.248391 6.602300 1.392076 1.246989 6.602120 9.015817 8.057771 4.350592 8.948733 5.875736 3.840892 3.839859 1.514356 2.537742 2.539959 0.000000 6.384993 4.829582 8.117409 9.123626 2.064102 3.419439 4.311881 9.976091 9.564195 2.900294 1.105181 2.204720 5.097051 2.187898 3.922318 6.143634 5.543248 7.665323 6.864079 7.358139 9.087036 0.000000 4.058421 5.391703 8.259877 7.466252 2.637065 2.651681 2.574039 8.999807 9.021107 2.100380 2.171021 1.105581 4.052787 2.829965 2.618058 4.635817 5.150359 6.826947 6.452286 6.048820 8.322045 3.095437 0.000000 4.518164 5.716209 8.420075 7.660089 2.624870 3.973403 3.864550 9.367158 8.933288 2.105317 2.168993 1.102991 4.472465 3.518070 3.322020 4.996213 5.467306 7.034744 6.681521 6.301557 8.459735 2.496460 1.786286 0.000000 3.758450 3.949353 6.142362 6.017870 4.385304 4.595303 3.226154 7.240034 6.683680 1.022323 3.177385 2.166768 2.555314 3.907292 2.064413 3.244987 3.337149 4.857364 4.435665 4.367048 6.250012 3.180885 2.956342 2.365676 0.000000 6.050393 3.138688 6.752024 8.501970 3.428417 2.140015 2.798512 8.683020 8.804490 2.888051 2.200785 2.902046 4.063664 1.107266 2.919645 5.367748 4.245394 6.632069 5.635828 6.523927 8.075614 2.549574 3.277021 3.889060 3.575033 0.000000 7.354045 4.808774 8.476145 10.136293 2.657558 2.067169 4.182386 10.479876 10.569861 4.156869 2.163629 3.524200 5.773027 1.103278 4.472891 6.999368 6.041574 8.413994 7.432094 8.230265 9.866106 2.506743 3.793893 4.317884 4.843722 1.801997 0.000000 6.616086 6.522620 9.932809 9.998830 0.996892 2.331938 4.398461 11.225852 11.249211 4.099619 1.987138 2.751999 6.220776 2.444758 4.711191 7.059162 7.020748 9.051162 8.421009 8.452865 10.559967 2.849362 2.564715 3.147026 4.854225 3.509811 2.656888 0.000000 5.195120 4.581779 7.775179 8.158201 3.482838 1.002226 1.883795 8.841159 9.329136 3.195039 2.829140 2.860764 4.215305 2.003013 2.820103 5.159383 4.914117 6.937532 6.272440 6.466084 8.430179 3.799389 2.377798 3.909724 4.201296 2.263738 2.860626 3.003888 0.000000 7.100078 7.091087 4.172573 4.182135 12.087751 10.701093 8.022915 0.996792 2.426524 8.375911 10.749670 9.809106 6.002989 10.533019 7.494135 5.446825 5.444410 3.267937 4.120712 4.124093 1.967077 10.887446 9.966231 10.277750 8.121570 9.632580 11.432681 12.202552 9.835833 0.000000 0.1022232 0.0883762 0.0490909 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 48613 LenC2= 8664 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -899.720499016130 -899.214946082636 0.505552933494 -899.852404968109 -0.637458885473 -900.009332104731 -0.156927136622 -900.042571349938 -0.033239245207 -900.054974495419 -0.012403145481 -900.055862788325 -0.000888292906 -900.056135439976 -0.000272651651 -900.056149506360 -0.000014066383 -900.056153935263 -0.000004428904 -900.056154580989 -0.000000645726 -900.056154624442 -0.000000043453 -900.056154632983 -0.000000008541 -900.056154635147 -0.000000002164 -900.056154635959 -0.000000000812 -900.056154635999 -0.000000000040 -900.056154636024 -0.000000000025 -900.056154636011 0.000000000013 -900.056154636 18 8.652228626244e+02 -5.124166814936e+03 1.840211223898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777324. IVT= 182866 IEndB= 182866 NGot= 402653184 MDV= 37200413 LenX= 37200413 LenY= 37146148 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.14175778e+00 -1.19714058e-02 -4.13358695e-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 27 28 29 30 53 53 53 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007012226 -0.012112801 -0.000189223 0.009307638 0.009214153 -0.000072346 -0.005257571 0.012870696 0.000116653 -0.009785629 -0.009884305 0.000286491 0.025940403 -0.005229640 -0.013037324 0.004604183 -0.021267393 0.019326263 0.037048934 -0.009655939 0.062770728 -0.005265031 0.001231286 0.028853535 -0.035142961 0.006763183 -0.061479373 0.004568992 -0.006816103 0.009933410 -0.006658149 0.006598653 -0.003931132 -0.004269753 -0.003391359 -0.001158530 0.010095652 -0.001846178 -0.001616462 -0.004122265 0.012429882 -0.001086322 -0.028566340 0.007942999 -0.067128693 0.006144967 -0.008187907 -0.000076228 0.008426998 0.005034434 -0.000289274 -0.005983405 0.001183127 -0.002955294 -0.009011435 0.007165450 -0.000332853 -0.010692522 -0.002899510 -0.000268688 0.026607266 -0.005133576 0.040095566 -0.003525241 -0.003624611 0.005854768 -0.003861929 0.006239858 -0.004974232 -0.002031914 0.006317861 0.003928504 -0.007020076 0.001068613 -0.001335446 -0.000534151 0.003347405 -0.002741969 -0.004592424 0.002526378 -0.006754006 0.000655702 -0.001634116 0.003836459 0.001803426 0.002564454 -0.002363784 0.004104410 -0.000814993 -0.003211197 0.067128693 0.015991011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.075638961754 -900.075663798887 -0.000024837133 -900.075662067722 0.000001731165 -900.075664284010 -0.000002216289 -900.075664367394 -0.000000083383 -900.075664393136 -0.000000025742 -900.075664395401 -0.000000002266 -900.075664395728 -0.000000000326 -900.075664395740 -0.000000000012 -900.075664395777 -0.000000000037 -900.075664396 10 8.642414358229e+02 -5.085423053972e+03 1.821410949652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777324. IVT= 182866 IEndB= 182866 NGot= 402653184 MDV= 37200413 LenX= 37200413 LenY= 37146148 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V -18.838759 -18.799292 -18.777206 -18.758387 -18.748796 -14.066393 -10.075220 -10.046740 -10.006059 -10.005893 -10.005731 -10.005568 -9.986901 -9.984120 -9.960291 -9.953447 -9.942355 -1.047611 -0.988389 -0.968701 -0.937246 -0.909501 -0.881076 -0.853663 -0.772100 -0.766061 -0.708430 -0.691487 -0.684350 -0.664661 -0.659512 -0.642421 -0.635003 -0.587652 -0.565898 -0.565437 -0.552938 -0.509989 -0.500510 -0.493937 -0.460549 -0.457678 -0.442803 -0.440941 -0.424105 -0.412514 -0.404934 -0.402757 -0.394429 -0.392908 -0.392194 -0.380033 -0.374048 -0.358328 -0.349750 -0.342901 -0.338742 -0.330616 -0.310068 -0.304404 -0.290729 -0.284991 -0.279855 -0.274975 -0.271283 -0.265258 -0.262839 -0.257612 -0.250443 -0.246214 -0.241555 -0.240422 -0.235853 -0.230292 -0.210064 -0.129066 -0.107861 -0.102970 -0.096927 -0.094577 -0.090602 -0.072649 -0.045742 -0.007703 0.002088 0.021830 0.022869 0.027951 0.029121 0.031189 0.038695 0.043224 0.045693 0.051138 0.052736 0.060933 0.062659 0.075657 0.092196 0.092756 0.112459 0.118920 0.128255 0.130305 0.137874 0.144583 0.152768 0.153539 0.169860 0.177209 0.185040 0.187797 0.197581 0.201374 0.209756 0.217051 0.223613 0.234039 0.248419 0.260313 0.267968 0.284119 0.286944 0.298749 0.319893 0.326284 0.327674 0.336693 0.339152 0.347044 0.353064 0.355907 0.364840 0.368650 0.370214 0.374837 0.379165 0.379637 0.389283 0.402682 0.404480 0.409181 0.422175 0.437253 0.441678 0.452763 0.467070 0.471272 0.476930 0.502260 0.509512 0.519687 0.543207 0.552541 0.585973 0.596651 0.609810 0.622255 0.625724 0.629960 0.640672 0.650637 0.672532 0.698680 0.719772 0.729844 0.743401 0.760313 0.764961 0.768632 0.786721 0.806365 0.807372 0.811578 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0.38009 0.27142 1.13239 0.85935 0.95813 0.88502 1.06822 1.25640 1.11512 0.27183 0.49078 0.32307 1.13258 0.85910 0.98182 0.86224 1.21120 1.01267 1.13849 0.33995 0.34441 0.28369 1.15920 0.83113 0.83007 0.69056 0.98994 1.13855 0.97343 0.15635 0.43770 0.08423 1.17449 0.81410 0.74944 0.51082 0.74013 0.86093 0.93241 0.01409 0.10111 0.14169 1.17434 0.81420 0.73598 0.63286 0.75512 0.90317 0.97563 0.03270 0.13992 0.26956 1.17435 0.81382 0.75485 0.38897 0.89908 0.88975 0.80910 0.05096 -0.47311 0.17216 1.17440 0.81422 0.74202 0.62777 0.97099 0.84639 0.77601 0.25741 0.10163 0.07256 1.17450 0.81390 0.78143 0.31766 0.89145 0.75166 0.85049 0.08707 0.21138 0.06606 1.17451 0.81382 0.73453 0.76583 0.89572 0.81303 0.81463 0.09558 0.07448 0.27959 1.17451 0.81382 0.73382 0.77680 0.86548 0.84437 0.81578 0.09794 0.07639 0.27588 1.17434 0.81390 0.76067 0.35557 0.88936 0.89578 0.81822 0.01280 -0.49778 0.14844 1.17451 0.81385 0.73599 0.75028 0.89630 0.81602 0.81456 0.10867 0.07047 0.27390 1.17451 0.81385 0.73599 0.75322 0.86670 0.84453 0.81541 0.10227 0.07272 0.27359 1.17462 0.81381 0.80059 0.30620 0.90361 0.73142 0.80560 0.16389 0.23829 0.08119 0.51762 0.26748 0.50695 0.23782 0.51145 0.23733 0.49236 0.17352 0.51367 0.28032 0.51406 0.23906 0.47655 0.16413 0.46347 0.15235 0.46976 0.13321 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 27 28 29 30 I I I I O O O O O N C C C C C C C C C C C H H H H H H H H H 0.207571 0.199269 0.220099 0.218544 -0.441512 -0.477280 -0.241994 -0.360311 -0.166137 -0.291162 -0.039205 -0.433475 0.520061 -0.383382 0.054406 -0.461736 -0.474783 0.628704 -0.454553 -0.452788 -0.019222 0.214907 0.255222 0.251217 0.334127 0.206006 0.246883 0.359320 0.384173 0.397031 0.00000 -1.49320858e+00 1.39223117e-01 -6.37823007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7954 0.3539 -1.6212 4.1422 -194.9241 -162.9468 -187.4377 3.5757 -13.9290 3.0334 -13.1546 18.8227 -5.6681 3.5757 -13.9290 3.0334 -146.3883 21.1584 -60.6581 34.9115 19.9160 71.3622 21.0060 9.3105 -9.8270 -19.2047 -10750.5889 -4507.6933 -799.4450 162.9683 238.1176 31.5345 -182.8055 461.2291 -235.1164 -2266.4217 -2083.6768 -990.4027 -66.5537 136.4511 28.1743 0 -900.0756644 5.619E-9 3.615E-5 -9.78011,13.9942384,-4.2141284,2.6584148,-10.3558998,2.2552851 C01 [X(C11H9I4N1O5)] -1.4932086 0.1392231 -0.637823 @ 0.000004192 -0.000017823 -0.000054391 -0.000062015 0.000024115 0.000047246 0.000010238 0.000005555 0.000038072 0.000011512 -0.000046375 -0.000036680 0.000010446 0.000034360 0.000058107 0.000036103 0.000015538 0.000000658 0.000030914 0.000053989 0.000016952 0.000010679 -0.000019217 -0.000019965 0.000016437 0.000004594 0.000026633 0.000030431 0.000019547 0.000070387 -0.000022441 0.000048180 0.000091301 -0.000005256 0.000031594 -0.000021599 0.000001302 0.000047153 0.000004712 -0.000023322 -0.000014977 -0.000052642 0.000018235 -0.000141225 -0.000074810 0.000005355 -0.000060455 0.000018153 -0.000039109 -0.000002791 -0.000021975 -0.000000168 0.000015642 0.000003359 0.000019333 -0.000002385 0.000015285 -0.000006459 -0.000015369 -0.000018332 -0.000047460 -0.000102227 -0.000009483 0.000003128 0.000047146 0.000022973 -0.000031110 0.000026675 -0.000012928 0.000030946 0.000056387 -0.000013442 0.000015917 0.000022184 -0.000016831 -0.000008432 -0.000012500 0.000021094 0.000019912 -0.000012179 -0.000000526 0.000000838 0.000032704 -0.000058721 -0.000028484 0.000008714 -0.000023559 -0.000001662 -0.000046555 0.000000952 733.7392800000007 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000214999 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H9I4NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 733.7392800000007 0 1 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23553.inp" -scrdir="/scratch/" chk=000214999-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 000214999 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 30 127 127 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000443 0.000104 0.127465 0.030892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760915e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.6949725330 232 520 232 75 75 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 30 30 30 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 0 0 0 0 733.7392800000007 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.119700 0.000000 7.132844 3.682049 0.000000 3.690910 7.130338 6.090118 0.000000 6.621505 6.313903 9.688330 9.893098 0.000000 6.028500 4.970089 8.387261 9.059158 2.875348 0.000000 3.686974 3.706630 6.320324 6.316258 4.601773 2.807388 0.000000 6.241414 6.237217 3.655075 3.658455 11.131296 9.711028 7.027796 0.000000 6.352844 6.338109 3.682103 3.690066 10.955736 10.100371 7.521731 2.330153 0.000000 3.609377 3.821927 6.399282 6.274945 3.792042 3.637087 2.332302 7.442155 7.193494 0.000000 5.829461 4.876842 8.226690 8.823776 1.469483 2.459259 3.561081 9.801791 9.609904 2.572866 0.000000 4.345885 4.888929 7.803276 7.477770 2.427655 2.994875 2.877199 8.864394 8.650529 1.477893 1.555628 0.000000 3.087884 3.087046 4.471440 4.472742 6.091743 4.997386 2.439836 5.043707 5.151286 2.449371 4.797271 3.841896 0.000000 6.253726 4.235335 7.814771 9.067558 2.457998 1.467117 3.136121 9.568410 9.674311 3.132122 1.541752 2.589856 4.757161 0.000000 3.228901 3.283541 5.698249 5.670246 4.648753 3.558862 1.272810 6.521034 6.659299 1.372754 3.423142 2.496566 1.525797 3.399950 0.000000 2.148798 4.435063 4.984365 3.139802 6.956111 6.013201 3.316444 4.525327 4.626354 3.285215 5.794699 4.575031 1.422820 5.936728 2.541396 0.000000 4.434553 2.146061 3.140482 4.984362 6.837989 5.605052 3.319064 4.524759 4.624157 3.379977 5.427513 4.788899 1.420566 5.166595 2.565904 2.460279 0.000000 4.464926 4.459928 3.076343 3.076571 8.871826 7.751891 5.110445 2.393623 2.455494 5.128281 7.537653 6.578001 2.836900 7.470607 4.361663 2.454577 2.454788 0.000000 4.988974 3.128392 2.144496 4.427010 8.219734 6.999103 4.595013 3.261235 3.337547 4.645775 6.809085 6.099026 2.460588 6.579398 3.865812 2.840873 1.418393 1.419438 0.000000 3.134239 4.986803 4.427204 2.144180 8.318284 7.329952 4.592591 3.262118 3.341549 4.577300 7.105523 5.932372 2.461835 7.200415 3.849356 1.417996 2.841169 1.419767 2.463186 0.000000 5.664835 5.655995 3.227716 3.232031 10.359893 9.248392 6.602300 1.392076 1.246989 6.602120 9.015817 8.057771 4.350593 8.948734 5.875737 3.840892 3.839859 1.514357 2.537743 2.539958 0.000000 6.384993 4.829582 8.117409 9.123626 2.064103 3.419439 4.311881 9.976091 9.564195 2.900293 1.105181 2.204720 5.097050 2.187898 3.922318 6.143634 5.543247 7.665323 6.864079 7.358138 9.087036 0.000000 4.058421 5.391703 8.259877 7.466252 2.637065 2.651681 2.574039 8.999807 9.021107 2.100380 2.171022 1.105580 4.052787 2.829965 2.618057 4.635817 5.150359 6.826947 6.452286 6.048820 8.322045 3.095437 0.000000 4.518164 5.716208 8.420074 7.660088 2.624870 3.973402 3.864549 9.367158 8.933288 2.105316 2.168992 1.102990 4.472464 3.518070 3.322019 4.996213 5.467305 7.034744 6.681521 6.301557 8.459735 2.496459 1.786286 0.000000 3.758450 3.949354 6.142362 6.017870 4.385304 4.595303 3.226155 7.240034 6.683680 1.022324 3.177385 2.166769 2.555315 3.907292 2.064413 3.244987 3.337149 4.857365 4.435665 4.367048 6.250012 3.180885 2.956342 2.365675 0.000000 6.050392 3.138688 6.752024 8.501970 3.428417 2.140016 2.798512 8.683020 8.804491 2.888050 2.200785 2.902046 4.063664 1.107266 2.919645 5.367747 4.245393 6.632069 5.635828 6.523927 8.075614 2.549574 3.277021 3.889060 3.575033 0.000000 7.354046 4.808774 8.476144 10.136293 2.657559 2.067169 4.182386 10.479876 10.569862 4.156868 2.163629 3.524200 5.773026 1.103278 4.472891 6.999368 6.041574 8.413994 7.432094 8.230265 9.866106 2.506743 3.793893 4.317884 4.843723 1.801997 0.000000 6.616086 6.522620 9.932808 9.998830 0.996891 2.331938 4.398461 11.225852 11.249211 4.099618 1.987138 2.751998 6.220775 2.444758 4.711190 7.059162 7.020747 9.051162 8.421009 8.452864 10.559967 2.849362 2.564714 3.147025 4.854224 3.509811 2.656889 0.000000 5.195120 4.581779 7.775178 8.158200 3.482838 1.002226 1.883795 8.841159 9.329136 3.195038 2.829140 2.860764 4.215304 2.003012 2.820102 5.159383 4.914116 6.937532 6.272440 6.466084 8.430179 3.799389 2.377798 3.909724 4.201296 2.263737 2.860626 3.003888 0.000000 7.100078 7.091087 4.172573 4.182135 12.087751 10.701093 8.022915 0.996791 2.426524 8.375911 10.749670 9.809106 6.002990 10.533019 7.494135 5.446825 5.444410 3.267937 4.120712 4.124093 1.967077 10.887446 9.966230 10.277749 8.121570 9.632580 11.432680 12.202551 9.835832 0.000000 C11H9I4NO5 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 0 0 0 0 733.7392800000007 AuxInfo=1/0/N:12,14,11,13,18,16,17,20,19,15,21,1,2,4,3,10,6,5,7,8,9/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.1,21.1/rA:30IIIIOOO1OO1NCCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s5;s10s11;;s6s11;s7s10s13;s1s13;s2s13;;s3s17s18;s4s16s18;s8s9s18;s11;s12;s12;s10;s14;s14;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1022232 0.0883762 0.0490909 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= 9870 NPrTT= 48613 LenC2= 8664 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -899.746030688725 -898.306885979229 1.439144709496 -899.223176441161 -0.916290461932 -899.984675986140 -0.761499544979 -900.037954578436 -0.053278592296 -900.065677032551 -0.027722454115 -900.073380391631 -0.007703359080 -900.075128352815 -0.001747961184 -900.075235826339 -0.000107473524 -900.075262345046 -0.000026518707 -900.075264994931 -0.000002649885 -900.075266327222 -0.000001332291 -900.075266466612 -0.000000139390 -900.075266504019 -0.000000037408 -900.075266507231 -0.000000003212 -900.075266507356 -0.000000000124 -900.075266507327 0.000000000029 -900.075266507369 -0.000000000042 -900.075266507 18 8.642420545887e+02 -5.085423888139e+03 1.821411594510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652648 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=371603753. 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= 27028 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.27D-14 1.08D-09 XBig12= 6.74D+02 1.11D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.27D-14 1.08D-09 XBig12= 1.54D+02 2.51D+00. 90 vectors produced by pass 2 Test12= 1.27D-14 1.08D-09 XBig12= 1.58D+00 3.11D-01. 90 vectors produced by pass 3 Test12= 1.27D-14 1.08D-09 XBig12= 2.43D-03 6.59D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.08D-09 XBig12= 9.16D-07 1.07D-04. 21 vectors produced by pass 5 Test12= 1.27D-14 1.08D-09 XBig12= 2.56D-10 1.55D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.08D-09 XBig12= 1.18D-13 4.30D-08. 2 vectors produced by pass 7 Test12= 1.27D-14 1.08D-09 XBig12= 3.96D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.564 -4.948 320.329 3.580 1.207 126.007 510.821 -19.122 596.781 25.754 9.804 259.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5724.800S 2017-11-24T16:21:01.000+01:00 -18.83875 -18.79928 -18.77721 -18.75840 -18.74881 -14.06639 -10.07521 -10.04674 -10.00605 -10.00588 -10.00572 -10.00555 -9.98689 -9.98411 -9.96031 -9.95346 -9.94237 -1.04760 -0.98840 -0.96869 -0.93726 -0.90952 -0.88109 -0.85365 -0.77209 -0.76604 -0.70844 -0.69146 -0.68433 -0.66464 -0.65951 -0.64239 -0.63501 -0.58765 -0.56589 -0.56543 -0.55295 -0.50999 -0.50050 -0.49392 -0.46056 -0.45769 -0.44282 -0.44093 -0.42412 -0.41251 -0.40494 -0.40276 -0.39442 -0.39290 -0.39217 -0.38003 -0.37405 -0.35832 -0.34977 -0.34291 -0.33873 -0.33059 -0.31005 -0.30439 -0.29070 -0.28498 -0.27982 -0.27496 -0.27126 -0.26525 -0.26281 -0.25762 -0.25043 -0.24617 -0.24152 -0.24040 -0.23583 -0.23030 -0.21008 -0.12905 -0.10784 -0.10295 -0.09691 -0.09457 -0.09058 -0.07265 -0.04573 -0.00769 0.00208 0.02184 0.02287 0.02791 0.02913 0.03119 0.03869 0.04317 0.04570 0.05113 0.05274 0.06093 0.06267 0.07565 0.09220 0.09275 0.11246 0.11892 0.12826 0.13029 0.13787 0.14457 0.15278 0.15355 0.16987 0.17723 0.18503 0.18781 0.19758 0.20140 0.20976 0.21705 0.22362 0.23404 0.24845 0.26040 0.26790 0.28411 0.28694 0.29875 0.31991 0.32632 0.32768 0.33672 0.33917 0.34706 0.35307 0.35592 0.36484 0.36863 0.37023 0.37484 0.37917 0.37966 0.38929 0.40267 0.40448 0.40914 0.42219 0.43727 0.44170 0.45277 0.46707 0.47132 0.47695 0.50227 0.50956 0.51973 0.54322 0.55255 0.58601 0.59667 0.60983 0.62228 0.62575 0.62997 0.64068 0.65063 0.67254 0.69868 0.71985 0.72994 0.74355 0.76034 0.76500 0.76869 0.78672 0.80638 0.80737 0.81160 0.81207 0.83062 0.83916 0.84023 0.85255 0.87909 0.88831 0.90049 0.90375 0.94277 0.96950 0.98282 1.00437 1.02609 1.03791 1.04434 1.05654 1.07749 1.08418 1.11196 1.12451 1.14357 1.16206 1.18321 1.21539 1.23145 1.28858 1.32201 1.33273 1.36136 1.38811 1.41829 1.57676 1.61890 1.64851 1.69294 1.72503 12.38011 13.76423 14.36001 14.44876 22.22785 22.44165 22.46670 22.50094 22.50857 22.55759 22.57213 22.61168 22.62594 22.64514 22.81054 31.44271 41.42141 41.48765 41.49059 41.52113 41.53239 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 27 28 29 30 I I I I O O O O O N C C C C C C C C C C C H H H H H H H H H 0.207637 0.199361 0.220002 0.218529 -0.441476 -0.477284 -0.242108 -0.360311 -0.166151 -0.291392 -0.039363 -0.433269 0.519779 -0.383388 0.054870 -0.461772 -0.474763 0.628589 -0.454416 -0.452663 -0.019237 0.214936 0.255160 0.251206 0.334096 0.205964 0.246933 0.359324 0.384169 0.397035 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 20 21 I I I I O O O O O N C C C C C C C C C C C 0.207637 0.199361 0.220002 0.218529 -0.082151 -0.093115 -0.242108 0.036724 -0.166151 0.042705 0.175573 0.073097 0.519779 0.069509 0.054870 -0.461772 -0.474763 0.628589 -0.454416 -0.452663 -0.019237 0.00000 1.42508487e+00 1.72528093e-01 7.68286884e-01 3.20564212e+02 -4.94801421e+00 3.20328795e+02 3.58043240e+00 1.20714498e+00 1.26006695e+02 -18.4678 -7.1234 -4.3594 -0.0003 -0.0003 0.0001 5.5349 20.1333 24.9609 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 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|A|A|A|A|A|A|A|A|A|A|A|A -14.9017 20.0873 24.6563 39.0087 41.1514 68.5067 75.1348 93.6352 101.1648 103.1671 108.3517 117.2516 132.3445 140.9326 148.9522 154.9519 156.7268 162.0304 201.8329 218.5891 247.6147 281.6833 290.7214 299.4113 332.4531 386.9228 408.9579 429.0308 461.5053 489.3931 523.7966 533.1241 551.9961 593.0588 603.5977 608.3025 638.8468 679.2341 687.9476 710.5374 713.0176 739.4962 745.9497 759.9536 807.2937 852.3279 892.1635 941.0930 982.7883 1003.7675 1019.7421 1058.1608 1060.6259 1099.2275 1152.9169 1182.1977 1223.0952 1233.0319 1253.5636 1258.8191 1284.8491 1301.2932 1323.0905 1346.4379 1356.0880 1358.7511 1379.9954 1396.4006 1448.1387 1455.6659 1467.2705 1484.7529 1512.3217 1590.8706 1648.1026 2994.9683 3017.1657 3041.1377 3078.3109 3092.5151 3364.0481 3479.3631 3502.9575 3542.3717 6.0792 23.6016 15.1665 8.0637 12.9981 10.0759 7.7900 13.9878 58.5715 8.5335 64.7475 6.4264 9.4967 7.9334 98.3614 10.0656 8.2140 8.9264 8.2133 9.2767 8.9988 3.9144 11.3862 3.5615 6.6902 3.2333 6.3243 7.0869 6.8486 8.1085 1.2127 3.1025 11.2036 1.3381 1.3068 2.3017 4.8215 10.1261 6.6841 3.4248 1.4790 11.2886 10.2070 4.2867 4.0138 5.3745 2.4671 3.5371 6.5806 2.4040 5.2120 2.1091 3.6553 2.5036 3.9979 1.1840 1.4645 1.9664 1.3583 11.7090 2.6407 11.2366 1.2808 1.2913 1.9614 2.3318 1.3120 1.1666 1.1365 1.0793 11.7660 1.9490 10.0581 6.5622 10.2527 1.0618 1.0608 1.0858 1.1024 1.1037 1.0664 1.0650 1.0640 1.0785 0.0008 0.0056 0.0054 0.0072 0.0130 0.0279 0.0259 0.0723 0.3532 0.0535 0.4479 0.0521 0.0980 0.0928 1.2858 0.1424 0.1189 0.1381 0.1971 0.2612 0.3251 0.1830 0.5670 0.1881 0.4357 0.2852 0.6232 0.7686 0.8594 1.1442 0.1960 0.5195 2.0113 0.2773 0.2805 0.5018 1.1594 2.7525 1.8638 1.0187 0.4430 3.6372 3.3463 1.4586 1.5412 2.3004 1.1570 1.8457 3.7449 1.4271 3.1933 1.3914 2.4227 1.7824 3.1310 0.9750 1.2908 1.7614 1.2576 10.9320 2.5685 11.2107 1.3211 1.3793 2.1251 2.5365 1.4722 1.3403 1.4042 1.3475 14.9245 2.5314 13.5536 9.7852 16.4081 5.6117 5.6895 5.9168 6.1550 6.2191 7.1104 7.5963 7.6924 7.9735 0.4712 0.2869 0.2000 0.7380 0.2349 1.8070 0.6610 0.9540 0.3872 8.0945 0.2419 2.5613 0.3037 3.6503 0.0505 1.9952 3.9657 3.5084 3.6441 2.4997 3.6319 3.7280 0.0495 2.0208 9.7269 8.1712 2.1781 28.8017 13.5447 48.7747 70.1631 14.4050 0.2649 9.5175 159.0526 27.4290 6.9446 6.7577 9.9132 39.4789 121.0577 2.7405 2.7720 1.8541 14.9687 8.3061 18.6003 73.7626 17.6329 78.7659 67.5794 175.3669 241.4332 16.1025 57.7613 52.2016 61.5484 54.8762 74.4583 219.9575 2.7993 0.6873 10.3617 5.4062 15.0575 29.9749 25.9411 112.5732 40.8417 10.4717 0.2956 223.1215 5.0209 139.2062 227.3556 19.8316 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