Gaussian 09 GINC-KIMIK2019 CBGUSER 000216980 EM64L-G09RevD.01 21-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 614.8568100000002 0 1 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26335.inp" -scrdir="/scratch/" chk=000216980.chk nprocshared=4 mem=7GB #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 000216980 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 35 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 12 12 12 13 14 14 14 15 16 17 17 20 20 20 21 21 21 13 15 18 16 20 11 19 21 19 10 11 14 11 12 22 23 13 15 19 24 25 16 26 27 28 17 18 18 29 30 31 32 33 34 35 2.0958 2.0988 2.0945 1.3572 1.4538 1.2173 1.3798 1.452 1.208 1.4388 1.4108 1.486 1.5128 1.5267 1.1178 1.1132 1.3931 1.4133 1.5009 1.1179 1.1142 1.4219 1.1029 1.1089 1.103 1.3911 1.4007 1.4015 1.1007 1.0997 1.094 1.0939 1.0941 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 19 10 10 11 11 11 11 12 12 22 8 8 13 5 5 8 9 9 9 19 19 24 1 1 10 8 8 8 26 26 27 2 2 10 4 4 13 15 15 18 3 3 16 6 6 7 4 4 4 30 30 31 6 6 6 33 33 34 4 6 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 14 14 12 22 23 22 23 23 13 15 15 8 9 9 19 24 25 24 25 25 10 16 16 26 27 28 27 28 28 10 17 17 13 18 18 18 29 29 16 17 17 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 122.1209 116.8299 123.6988 115.7596 120.4778 110.2561 110.0954 110.8602 110.0688 110.1961 105.2588 120.8575 120.7525 118.3899 119.1923 124.7581 116.049 111.0206 110.5436 111.0023 109.6289 110.7327 103.6803 124.67 114.1091 121.2165 110.5021 109.2931 110.7919 108.2077 109.7917 108.1834 122.5386 116.9104 120.5452 108.7042 131.7088 119.587 121.2069 119.4314 119.3617 127.3911 113.5784 119.0294 121.7165 108.2242 130.059 100.4468 110.59 110.3964 110.8471 110.9575 112.9313 108.9996 102.641 110.1205 111.9786 110.7449 112.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 20 20 16 16 16 21 21 19 19 19 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 22 22 23 23 11 11 11 22 22 22 23 23 23 8 8 15 15 8 8 13 13 9 9 24 24 25 25 1 1 10 10 2 2 10 10 4 4 13 13 15 15 29 29 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 20 20 20 19 19 21 21 21 10 10 10 10 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 18 30 31 32 7 12 33 34 35 13 15 13 15 5 9 5 9 26 27 28 26 27 28 5 8 5 8 5 8 19 24 25 19 24 25 19 24 25 1 16 1 16 2 17 2 17 6 7 6 7 6 7 4 18 4 18 18 29 18 29 3 17 3 17 3 16 3 16 -177.8843 2.1295 177.714 60.5953 -65.1188 -1.4517 178.3653 -70.4692 170.6571 51.2063 87.6023 -92.4429 -89.4978 90.457 -177.9846 2.3048 -1.0152 179.2742 -61.1433 179.8876 60.7718 121.6561 2.687 -116.4288 -5.0064 174.6861 116.6279 -63.6796 -127.312 52.3805 169.7323 47.8399 -66.6422 48.0821 -73.8102 171.7077 -67.5718 170.5359 56.0537 -2.157 178.6519 177.8872 -1.3039 2.6708 -178.2351 -177.3733 1.7208 164.6759 -15.5275 -72.8997 106.8968 40.8964 -139.3071 0.6631 -179.3488 179.9342 -0.0776 178.383 -1.5287 -0.7606 179.3277 1.4503 -178.9535 -178.5346 1.0616 178.9987 -0.6512 -1.0894 179.2606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10184 LenP2D= 32155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.86D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00159 0.00261 0.00460 0.00563 0.00748 0.01080 0.01216 0.01541 0.01849 0.01900 0.01965 0.02032 0.02124 0.02138 0.02228 0.02259 0.02704 0.02964 0.03489 0.03545 0.04280 0.04451 0.05348 0.05431 0.05654 0.07216 0.07659 0.09128 0.09375 0.10135 0.10543 0.10579 0.10771 0.12770 0.12842 0.13666 0.14206 0.14406 0.14511 0.15731 0.15844 0.15991 0.16016 0.16045 0.16299 0.16425 0.16820 0.17590 0.20582 0.20793 0.21832 0.22045 0.22585 0.23808 0.24186 0.24887 0.24973 0.25019 0.25064 0.25101 0.25676 0.26855 0.27230 0.29289 0.29961 0.30520 0.31475 0.31826 0.32053 0.32249 0.32341 0.32702 0.32831 0.33231 0.33354 0.33471 0.33670 0.33853 0.34100 0.34221 0.34273 0.34388 0.34452 0.34948 0.36443 0.38382 0.40193 0.42076 0.44285 0.45412 0.45872 0.46445 0.47859 0.50397 0.57799 0.60440 0.83583 0.98432 RFO step: Lambda=-1.66737487D-07. 1 2 3 0.00105999 0.00000102 0.00000000 0.00000095 0.00000004 0.00000004 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 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D69 4.04763 4.05466 4.04559 2.63957 2.80995 2.39265 2.63920 2.80383 2.37030 2.70982 2.65746 2.79872 2.89352 2.90497 2.09428 2.08798 2.69304 2.69002 2.86656 2.09336 2.08460 2.68795 2.08726 2.08108 2.08813 2.66485 2.68409 2.66480 2.06285 2.07728 2.08817 2.08845 2.08433 2.07646 2.08430 2.01771 2.02075 2.14182 2.04924 2.09077 1.94331 1.90072 1.92845 1.90293 1.93302 1.85276 2.11579 2.11521 2.05162 2.11189 2.14189 2.02934 1.95147 1.90282 1.95585 1.89769 1.91010 1.84190 2.08905 2.06538 2.12843 1.92981 1.87138 1.93077 1.91141 1.91147 1.90850 2.09420 2.06547 2.12349 2.10960 2.10654 2.06440 2.08406 2.10096 2.09816 2.08921 2.07969 2.11403 2.14249 1.93052 2.20997 1.83118 1.92980 1.92757 1.92285 1.92288 1.92754 1.92433 1.82802 1.92463 1.94023 1.90489 1.94099 -1.59513 1.62576 3.10349 1.03074 -1.10805 -0.02700 3.09403 -1.05247 -3.14117 1.05226 1.51512 -1.66340 -1.57020 1.53447 -3.09137 0.03872 -0.00734 3.12275 -1.06867 3.13176 1.05198 2.12748 0.04472 -2.03506 -0.23765 2.91566 1.86118 -1.26870 -2.39344 0.75988 2.79220 0.69339 -1.33900 0.69468 -1.40413 2.84666 -1.33780 2.84657 0.81417 0.01090 3.12454 -3.09507 0.01857 0.04728 -3.10296 -3.12992 0.00303 2.79523 -0.36791 -1.38615 1.73389 0.61759 -2.54556 0.02194 3.08610 -3.09207 -0.02791 3.11861 -0.02017 -0.01447 3.12994 -0.03731 3.08022 -3.10161 0.01592 3.12236 0.00470 -0.02204 -3.13970 -0.00001 0.00001 0.00001 0.00001 -0.00010 0.00008 0.00004 -0.00010 -0.00011 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00010 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00009 0.00007 -0.00007 -0.00033 -0.00001 0.00027 -0.00031 -0.00011 -0.00004 0.00003 -0.00005 0.00009 -0.00005 -0.00001 0.00000 -0.00006 0.00009 -0.00003 -0.00001 0.00002 0.00008 -0.00002 0.00001 0.00002 -0.00010 -0.00012 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00027 -0.00003 -0.00011 0.00015 -0.00005 -0.00005 -0.00015 0.00004 0.00009 0.00000 0.00007 0.00013 -0.00010 -0.00002 -0.00001 -0.00012 0.00013 0.00000 0.00005 0.00001 0.00001 -0.00009 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00005 0.00003 -0.00004 -0.00001 -0.00009 0.00008 0.00001 -0.00015 0.00021 -0.00005 -0.00002 0.00011 -0.00009 -0.00013 0.00006 0.00007 -0.00011 -0.00011 0.00022 0.00004 0.00022 0.00007 -0.00011 -0.00006 -0.00015 0.00016 0.00006 0.00016 -0.00015 -0.00007 -0.00015 -0.00003 -0.00019 -0.00151 -0.00151 -0.00152 0.00003 -0.00002 0.00040 0.00046 0.00052 -0.00045 -0.00039 -0.00050 -0.00044 0.00020 0.00006 0.00026 0.00013 0.00119 0.00117 0.00118 0.00114 0.00112 0.00113 -0.00036 -0.00022 -0.00038 -0.00024 -0.00035 -0.00022 0.00028 0.00024 0.00018 0.00044 0.00040 0.00034 0.00030 0.00026 0.00019 0.00002 0.00022 -0.00004 0.00017 0.00013 -0.00010 0.00019 -0.00004 -0.00008 -0.00013 -0.00001 -0.00006 -0.00003 -0.00008 -0.00015 0.00001 -0.00035 -0.00019 -0.00030 -0.00017 -0.00007 0.00006 0.00004 0.00023 -0.00011 0.00008 0.00023 0.00005 0.00011 -0.00008 -0.00007 0.00011 0.00006 -0.00001 -0.00025 0.00007 0.00011 -0.00019 -0.00008 -0.00006 -0.00009 0.00002 -0.00005 0.00001 0.00004 -0.00001 -0.00004 0.00006 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00006 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00022 -0.00014 0.00005 0.00005 -0.00002 -0.00005 0.00003 -0.00005 0.00008 0.00001 -0.00005 0.00009 -0.00005 0.00009 -0.00001 -0.00008 -0.00002 -0.00014 0.00004 0.00002 0.00005 0.00005 -0.00003 -0.00006 0.00007 -0.00011 0.00000 0.00007 0.00011 -0.00002 -0.00004 0.00005 -0.00004 0.00000 -0.00012 0.00014 -0.00003 0.00002 0.00001 -0.00003 0.00009 -0.00009 -0.00001 -0.00012 -0.00002 0.00013 0.00013 -0.00004 0.00010 -0.00008 -0.00002 -0.00008 0.00022 -0.00002 0.00006 0.00003 -0.00015 -0.00013 -0.00051 -0.00032 0.00229 0.00233 0.00239 -0.00029 -0.00035 0.00236 0.00222 0.00235 -0.00055 -0.00076 0.00028 0.00007 0.00013 0.00036 -0.00072 -0.00048 0.00114 0.00107 0.00108 0.00194 0.00187 0.00189 -0.00045 -0.00069 -0.00056 -0.00080 -0.00056 -0.00080 0.00014 0.00022 0.00022 0.00025 0.00034 0.00034 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0.00017 -0.00020 -0.00008 -0.00023 0.00038 0.00004 0.00022 -0.00012 -0.00022 -0.00028 -0.00054 -0.00051 0.00078 0.00082 0.00087 -0.00026 -0.00037 0.00276 0.00268 0.00287 -0.00100 -0.00115 -0.00023 -0.00037 0.00032 0.00043 -0.00046 -0.00036 0.00233 0.00224 0.00226 0.00308 0.00299 0.00302 -0.00081 -0.00091 -0.00094 -0.00105 -0.00091 -0.00102 0.00042 0.00046 0.00040 0.00070 0.00074 0.00067 0.00052 0.00056 0.00050 0.00020 -0.00010 0.00034 0.00004 -0.00005 0.00017 -0.00019 0.00003 -0.00024 -0.00036 -0.00034 -0.00047 -0.00026 -0.00039 -0.00031 -0.00032 -0.00001 -0.00002 0.00010 -0.00006 -0.00011 -0.00027 0.00004 -0.00010 0.00008 -0.00006 -0.00002 0.00013 0.00014 0.00029 4.04762 4.05468 4.04572 2.63949 2.80937 2.39271 2.63958 2.80333 2.37011 2.70972 2.65740 2.79869 2.89356 2.90493 2.09431 2.08798 2.69294 2.69017 2.86647 2.09335 2.08459 2.68801 2.08724 2.08108 2.08816 2.66474 2.68398 2.66481 2.06285 2.07728 2.08825 2.08849 2.08436 2.07649 2.08435 2.01798 2.02050 2.14157 2.04944 2.09077 1.94323 1.90052 1.92852 1.90297 1.93311 1.85285 2.11586 2.11520 2.05155 2.11198 2.14176 2.02939 1.95145 1.90272 1.95591 1.89772 1.91006 1.84197 2.08899 2.06535 2.12851 1.92971 1.87134 1.93089 1.91155 1.91140 1.90844 2.09415 2.06551 2.12349 2.10933 2.10689 2.06433 2.08406 2.10108 2.09804 2.08918 2.07966 2.11409 2.14226 1.93039 2.21032 1.83136 1.92998 1.92774 1.92265 1.92280 1.92731 1.92471 1.82807 1.92485 1.94011 1.90467 1.94071 -1.59567 1.62525 3.10427 1.03156 -1.10717 -0.02726 3.09366 -1.04971 -3.13849 1.05514 1.51412 -1.66454 -1.57043 1.53410 -3.09105 0.03914 -0.00781 3.12239 -1.06634 3.13399 1.05424 2.13056 0.04771 -2.03205 -0.23846 2.91474 1.86024 -1.26974 -2.39435 0.75886 2.79263 0.69386 -1.33861 0.69538 -1.40339 2.84733 -1.33728 2.84713 0.81467 0.01110 3.12444 -3.09473 0.01861 0.04723 -3.10279 -3.13010 0.00305 2.79500 -0.36827 -1.38649 1.73343 0.61732 -2.54594 0.02163 3.08578 -3.09208 -0.02793 3.11871 -0.02022 -0.01458 3.12967 -0.03726 3.08012 -3.10153 0.01585 3.12235 0.00483 -0.02190 -3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000024 0.005382 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.125819e-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 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 12 12 12 13 14 14 14 15 16 17 17 20 20 20 21 21 21 13 15 18 16 20 11 19 21 19 10 11 14 11 12 22 23 13 15 19 24 25 16 26 27 28 17 18 18 29 30 31 32 33 34 35 2.1419 2.1456 2.1408 1.3968 1.487 1.2661 1.3966 1.4837 1.2543 1.434 1.4063 1.481 1.5312 1.5372 1.1082 1.1049 1.4251 1.4235 1.5169 1.1078 1.1031 1.4224 1.1045 1.1013 1.105 1.4102 1.4204 1.4102 1.0916 1.0992 1.105 1.1052 1.103 1.0988 1.103 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 19 10 10 11 11 11 11 12 12 22 8 8 13 5 5 8 9 9 9 19 19 24 1 1 10 8 8 8 26 26 27 2 2 10 4 4 13 15 15 18 3 3 16 6 6 7 4 4 4 30 30 31 6 6 6 33 33 34 4 6 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 14 14 12 22 23 22 23 23 13 15 15 8 9 9 19 24 25 24 25 25 10 16 16 26 27 28 27 28 28 10 17 17 13 18 18 18 29 29 16 17 17 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 115.6064 115.7805 122.7171 117.4126 119.7922 111.3434 108.9031 110.4922 109.0298 110.7541 106.1556 121.2257 121.1927 117.5494 121.0026 122.7213 116.2726 111.8107 109.0233 112.0621 108.7297 109.4408 105.5331 119.6937 118.3377 121.9499 110.5699 107.2222 110.6247 109.5158 109.5193 109.3488 119.9886 118.3425 121.6671 120.8713 120.696 118.2817 119.408 120.3761 120.2157 119.7031 119.1576 121.1251 122.7555 110.6105 126.6221 104.9191 110.5695 110.4414 110.171 110.173 110.4398 110.2557 104.738 110.2729 111.1668 109.1423 111.2106 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 16 16 16 21 21 19 19 19 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 22 22 23 23 11 11 11 22 22 22 23 23 23 8 8 15 15 8 8 13 13 9 9 24 24 25 25 1 1 10 10 2 2 10 10 4 4 13 13 15 15 29 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 16 16 20 20 20 19 19 21 21 21 10 10 10 10 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 18 30 31 32 7 12 33 34 35 13 15 13 15 5 9 5 9 26 27 28 26 27 28 5 8 5 8 5 8 19 24 25 19 24 25 19 24 25 1 16 1 16 2 17 2 17 6 7 6 7 6 7 4 18 4 18 18 29 18 29 3 17 3 17 3 16 3 -91.3945 93.1492 177.8169 59.0572 -63.4863 -1.5469 177.2747 -60.3021 -179.9756 60.2903 86.8097 -95.3055 -89.9661 87.9187 -177.1226 2.2183 -0.4207 178.9201 -61.2301 179.4364 60.2739 121.8956 2.5622 -116.6004 -13.6166 167.055 106.6375 -72.691 -137.1339 43.5377 159.9815 39.7284 -76.7193 39.8023 -80.4509 163.1014 -76.6505 163.0964 46.6487 0.6245 179.0232 -177.3347 1.064 2.7091 -177.7866 -179.3311 0.1733 160.155 -21.0798 -79.4204 99.3448 35.3851 -145.8497 1.2571 176.8206 -177.1625 -1.599 178.6834 -1.1555 -0.8288 179.3322 -2.1376 176.4837 -177.7092 0.9121 178.8981 0.2694 -1.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 614.8568100000002 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.191622 0.000000 6.092178 5.852380 0.000000 2.784913 6.237544 3.634537 0.000000 4.573359 4.624530 8.441544 6.556590 0.000000 7.184992 6.971706 9.650834 8.327814 4.994660 0.000000 5.663223 6.354548 7.740456 6.353123 4.998264 2.261775 0.000000 3.359418 3.321588 6.356726 4.715318 2.268788 6.086890 5.277210 0.000000 4.107017 4.140696 6.898639 5.330538 2.422911 3.674494 2.886614 2.480608 0.000000 3.107202 3.097265 4.920210 3.575960 3.600083 6.503834 5.253167 1.438812 2.878426 0.000000 3.851301 3.879220 7.260141 5.503846 1.217335 4.826909 4.348890 1.410757 1.512847 2.512529 0.000000 5.281086 5.200580 8.271074 6.694158 2.771337 2.334920 2.458734 3.788610 1.526707 4.390517 2.493759 0.000000 2.095792 4.385627 4.449789 2.258714 4.428569 6.953180 5.364296 2.463130 3.492177 1.393091 3.363144 4.975701 0.000000 3.905886 3.886284 7.101341 5.431308 2.766877 7.338146 6.702040 1.485988 3.869185 2.477241 2.514950 5.006854 3.320901 0.000000 4.405624 2.098802 4.293069 4.139560 4.485997 6.892500 5.674909 2.479308 3.537971 1.413257 3.412092 4.972413 2.410436 3.342575 0.000000 2.974695 4.898195 3.148331 1.357246 5.789016 7.745972 5.910095 3.772672 4.534684 2.452728 4.665668 5.996013 1.421933 4.577533 2.802274 0.000000 4.872655 2.997187 2.949510 3.730239 5.804207 7.678425 6.186203 3.752637 4.549150 2.435341 4.673406 5.973916 2.783001 4.561296 1.391134 2.414856 0.000000 4.315284 4.339652 2.094494 2.516722 6.372135 8.091142 6.311808 4.274255 4.989957 2.835654 5.204732 6.444239 2.439401 5.083282 2.433094 1.400710 1.401530 0.000000 5.890243 6.080745 8.382438 6.949038 4.243668 1.379832 1.207964 4.968827 2.495453 5.250927 3.819995 1.500866 5.607778 6.308100 5.709683 6.379333 6.456393 6.779503 0.000000 4.136853 7.261952 3.258997 1.453849 7.978776 9.353668 7.246958 6.113421 6.593498 4.885102 6.896221 7.912849 3.651476 6.819962 5.197361 2.460519 4.456754 3.068134 7.991319 0.000000 8.132148 8.092442 10.223276 9.035789 6.410932 1.452001 2.683817 7.360633 4.891229 7.616480 6.165068 3.698196 7.930918 8.673480 7.935308 8.557216 8.552687 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4.488412 4.659515 8.550014 6.844038 0.000000 7.268536 7.026579 9.624432 8.501312 5.102726 0.000000 5.499474 6.696686 7.921318 6.467890 4.902016 2.327962 0.000000 3.291271 3.300433 6.423664 4.942617 2.326992 6.163049 5.283522 0.000000 4.070447 4.209676 6.932131 5.513184 2.458363 3.729646 2.900646 2.495667 0.000000 3.105287 3.111805 4.990460 3.763814 3.643807 6.521653 5.301068 1.433976 2.864365 0.000000 3.764501 3.882275 7.310240 5.727383 1.266135 4.927352 4.319202 1.406266 1.531184 2.492735 0.000000 5.341192 5.159916 8.280486 6.927116 2.814470 2.396466 2.478781 3.810592 1.537243 4.373779 2.533970 0.000000 2.141914 4.438506 4.431294 2.452180 4.486681 6.976830 5.332398 2.491179 3.479071 1.425093 3.365411 4.999325 0.000000 3.809356 3.817626 7.192377 5.680491 2.801439 7.417344 6.665972 1.481020 3.875259 2.491031 2.498122 5.023279 3.370535 0.000000 4.431066 2.145632 4.414959 4.232405 4.559979 6.913224 5.881193 2.489387 3.568915 1.423497 3.426611 4.951598 2.435931 3.351882 0.000000 3.082745 4.981920 3.100646 1.396800 5.846230 7.723768 5.915619 3.801732 4.513454 2.489871 4.667041 5.994217 1.422401 4.636049 2.836811 0.000000 4.964362 3.076558 3.084378 3.739922 5.894691 7.677544 6.433561 3.786201 4.586048 2.474395 4.704706 5.958914 2.823653 4.601345 1.410177 2.465074 0.000000 4.417297 4.410857 2.140834 2.448268 6.425091 8.044060 6.439784 4.283644 4.972038 2.850013 5.198004 6.407832 2.440311 5.116897 2.435157 1.420357 1.410150 0.000000 5.896558 6.235264 8.463688 7.144598 4.241918 1.396606 1.254307 5.012543 2.529215 5.285764 3.854520 1.516917 5.629821 6.331904 5.805316 6.394309 6.561888 6.819425 0.000000 3.749106 7.187104 3.806372 1.486963 7.298997 8.083177 5.884087 5.701282 5.639264 4.602433 6.185498 6.869881 3.322242 6.655585 5.093828 2.440780 4.595119 3.333502 6.769161 0.000000 8.148970 8.270739 10.211105 9.138490 6.495356 1.483724 2.735245 7.437708 4.949874 7.647262 6.256697 3.771703 7.926975 8.747240 8.013674 8.513522 8.610510 8.837779 2.440170 8.497172 0.000000 3.367985 4.974584 6.626950 4.837131 3.082574 3.992819 2.509595 2.866412 1.108247 2.966920 2.161536 2.168481 3.093920 4.238117 3.878239 4.053402 4.690472 4.752271 2.622278 4.793178 4.989210 0.000000 4.504635 3.500934 6.203444 5.289187 3.254924 4.031026 3.220646 2.687576 1.104914 2.617505 2.179428 2.188086 3.368699 4.129614 2.893033 4.160828 3.786620 4.323400 2.931028 5.452803 5.174739 1.769316 0.000000 5.381429 5.807031 9.078115 7.425747 2.424369 2.809894 3.053837 4.014712 2.168035 4.844442 2.619799 1.107759 5.425299 5.011557 5.617910 6.562328 6.726230 7.129273 2.146468 7.404710 4.152795 2.633721 3.078688 0.000000 6.206586 4.842814 8.650934 7.637974 3.103857 2.493509 3.279908 4.161160 2.203155 4.765134 2.950205 1.103121 5.618390 5.284153 5.090780 6.581926 6.136946 6.796760 2.152162 7.664813 3.953880 3.089049 2.480466 1.760254 0.000000 4.675727 3.271129 7.103366 6.059195 3.578792 8.019626 7.379136 2.136097 4.515745 2.796428 3.238219 5.659144 3.846417 1.104533 3.194522 4.918130 4.396348 5.118767 6.994357 7.150590 9.374650 5.000504 4.540945 5.762501 5.748507 0.000000 4.368961 4.392604 8.240127 6.613543 2.278397 7.276193 6.783237 2.090932 4.035244 3.390019 2.511961 4.903399 4.268959 1.101262 4.261767 5.607750 5.583316 6.138015 6.304458 7.486302 8.658011 4.495946 4.485578 4.680119 5.111150 1.801520 0.000000 3.268580 4.674907 7.099103 5.271373 3.528952 8.091798 7.091221 2.137132 4.485584 2.790616 3.207600 5.717876 3.216405 1.104991 3.813754 4.431281 4.865011 5.109947 6.916628 6.330192 9.352218 4.598774 4.796162 5.653018 6.128830 1.804604 1.800037 0.000000 6.055640 3.127629 3.142314 4.619883 6.685092 8.203763 7.125236 4.663729 5.366835 3.460921 5.532334 6.626891 3.915238 5.404846 2.176480 3.452267 1.091615 2.174745 7.198485 5.413856 9.106248 5.579163 4.451352 7.462672 6.660521 5.031566 6.358390 5.749318 0.000000 4.250833 8.208662 4.364342 2.064230 8.163909 8.988474 6.730515 6.596517 6.622563 5.546133 7.105675 7.825652 4.191394 7.438627 6.088602 3.320097 5.552294 4.220742 7.678843 1.099249 9.327411 5.720789 6.508666 8.290589 8.667945 7.958402 8.260808 6.988665 6.344163 0.000000 3.224164 7.099426 4.667298 2.141659 6.606893 7.207487 4.960863 5.288440 4.924954 4.385841 5.558014 6.051579 3.155112 6.334290 5.084891 2.731607 4.861140 3.795552 5.884024 1.105012 7.609215 3.973011 4.897656 6.520083 6.926170 6.962694 7.047909 6.062571 5.764297 1.807513 0.000000 4.649559 7.139257 3.274735 2.140163 7.746061 8.033233 5.892383 6.123716 5.844936 4.917854 6.566308 7.013510 3.825892 7.188078 5.133522 2.761891 4.427166 3.199006 6.796110 1.105159 8.358519 5.085277 5.477326 7.683610 7.719785 7.586386 8.045143 6.991973 5.082125 1.807655 1.815319 0.000000 7.984389 8.895721 10.499792 9.131047 6.674810 2.133346 2.731378 7.677617 5.224532 7.912508 6.484901 4.113480 8.036618 8.958042 8.440770 8.642536 9.038562 9.124621 2.734710 8.400390 1.102980 5.068056 5.609737 4.299462 4.528506 9.685997 8.845423 9.460602 9.629355 9.140937 7.441272 8.352829 0.000000 9.141166 8.849276 11.145006 10.183890 7.104459 2.058725 3.799811 8.214954 5.763145 8.504834 6.985492 4.453063 8.887531 9.474725 8.807534 9.505464 9.444907 9.767880 3.317188 9.573140 1.098815 5.930873 5.968566 4.752067 4.418400 10.060377 9.309948 10.145715 9.878396 10.416344 8.696871 9.410690 1.816373 0.000000 8.191176 8.155745 9.606699 8.781896 6.943858 2.133549 2.712626 7.560769 5.080477 7.565273 6.512804 4.143103 7.778258 8.949881 7.802970 8.190767 8.232473 8.409983 2.734881 8.061771 1.102964 5.054128 5.101048 4.743611 4.324245 9.520750 8.991629 9.536575 8.660301 8.897031 7.252176 7.795461 1.797483 1.816834 0.000000 0.1156179 0.0816483 0.0685715 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10246 LenP2D= 32298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.93D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -892.243717654310 -891.733085128191 0.510632526119 -892.284725503236 -0.551640375045 -892.525656137268 -0.240930634032 -892.543603241363 -0.017947104096 -892.572023291031 -0.028420049667 -892.574532746579 -0.002509455549 -892.574843904691 -0.000311158112 -892.574880862468 -0.000036957777 -892.574882981596 -0.000002119127 -892.574883783974 -0.000000802378 -892.574883910956 -0.000000126983 -892.574883956778 -0.000000045822 -892.574883964095 -0.000000007317 -892.574883965154 -0.000000001058 -892.574883965313 -0.000000000160 -892.574883965291 0.000000000022 -892.574883965290 0.000000000001 -892.574883965 18 8.655905210241e+02 -5.191954321191e+03 1.873210145494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478419. IVT= 195755 IEndB= 195755 NGot= 939524096 MDV= 514131801 LenX= 514131801 LenY= 514073279 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.08468071e+00 -1.13828910e+00 -2.43869318e-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 31 32 33 34 35 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011998551 0.011248579 0.013668587 0.006274650 0.011287394 -0.007480867 -0.015001335 -0.013908986 -0.011770687 -0.013766197 -0.017100167 0.001554513 0.045655195 0.049680778 0.021470414 0.009054417 0.017194072 -0.002668488 -0.036799520 -0.058649256 0.008571754 -0.009116656 0.000373741 0.000380757 -0.003330378 -0.011544677 -0.000927061 0.018492763 0.016240109 0.000996791 -0.047456760 -0.035867703 -0.016595076 -0.001803372 0.012508574 0.003296513 -0.004734227 -0.002387325 -0.006859004 0.006102909 0.002635788 0.000427119 -0.002490544 -0.001374238 0.000106231 0.008855800 0.009684410 0.005084282 -0.003759320 0.000639601 -0.015503729 0.002068296 0.002678257 0.000145369 0.028223807 0.051503086 -0.006475810 0.002963785 -0.003102569 0.017169175 0.005902843 0.001254083 -0.002754140 0.002082309 0.004989960 -0.003395084 0.000768431 0.001971201 0.003966613 -0.003093948 -0.004165510 -0.004789950 -0.000824864 -0.006547094 0.003309889 -0.001676668 -0.000370485 -0.001110350 -0.000756443 -0.005889815 -0.002096485 -0.001573458 -0.001393463 0.000720498 0.001654726 0.000027954 0.005542375 -0.004702719 -0.006276438 -0.000392891 -0.001448612 -0.005289717 -0.002027666 -0.005185864 -0.002982378 -0.000756564 0.002920762 -0.006460210 0.003038037 0.004843541 -0.004954082 -0.001218704 -0.000341899 -0.005653475 -0.002626362 0.058649256 0.014400804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.602786709477 -892.602811752547 -0.000025043070 -892.602811518178 0.000000234369 -892.602811811111 -0.000000292933 -892.602811826180 -0.000000015069 -892.602811831144 -0.000000004964 -892.602811831364 -0.000000000219 -892.602811831413 -0.000000000049 -892.602811831383 0.000000000030 -892.602811831 9 8.645982761958e+02 -5.173056732605e+03 1.864274982986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478419. IVT= 195755 IEndB= 195755 NGot= 939524096 MDV= 514131801 LenX= 514131801 LenY= 514073279 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= 29161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.808639 -18.803416 -18.762463 -18.741995 -14.049570 -10.030062 -10.009476 -10.005419 -9.992356 -9.986502 -9.986274 -9.985422 -9.958500 -9.953438 -9.951615 -9.927798 -9.914680 -9.913781 -1.009018 -0.983575 -0.957086 -0.930940 -0.882019 -0.818004 -0.738929 -0.732383 -0.732237 -0.676997 -0.670887 -0.662771 -0.658895 -0.645208 -0.630622 -0.597349 -0.576523 -0.563291 -0.523436 -0.502883 -0.485956 -0.473660 -0.464906 -0.446168 -0.441959 -0.427536 -0.426098 -0.418900 -0.411891 -0.410259 -0.404054 -0.400560 -0.393788 -0.377763 -0.370159 -0.362976 -0.355822 -0.349591 -0.346244 -0.343349 -0.337155 -0.326002 -0.318738 -0.305188 -0.303195 -0.300336 -0.287400 -0.259261 -0.258946 -0.253569 -0.252313 -0.251184 -0.242518 -0.236167 -0.231180 -0.229444 -0.220057 -0.210969 -0.112342 -0.085469 -0.079957 -0.072768 -0.069927 -0.046939 -0.030739 0.012688 0.019599 0.025306 0.030795 0.037709 0.040009 0.041195 0.043560 0.044306 0.046082 0.057160 0.059477 0.090169 0.094280 0.114407 0.118447 0.125593 0.126716 0.141402 0.144327 0.146830 0.151907 0.157186 0.162087 0.165472 0.167827 0.171856 0.174741 0.176688 0.181553 0.190398 0.197806 0.201255 0.207996 0.214342 0.220906 0.227835 0.232022 0.238017 0.243357 0.253060 0.262790 0.274061 0.277934 0.280827 0.285811 0.298957 0.301857 0.307022 0.312562 0.324255 0.332312 0.337209 0.349977 0.353424 0.368537 0.376802 0.386995 0.390821 0.391745 0.399534 0.404469 0.408143 0.415204 0.422932 0.425041 0.441090 0.449205 0.461735 0.468101 0.469903 0.486081 0.498197 0.506116 0.516575 0.521087 0.527782 0.541189 0.552946 0.582016 0.599321 0.616276 0.642764 0.661166 0.663636 0.696599 0.702194 0.709086 0.741983 0.748817 0.761418 0.770630 0.795690 0.816470 0.821947 0.828109 0.831738 0.842154 0.854166 0.861018 0.875799 0.881824 0.893428 0.902672 0.933337 0.943724 0.956799 0.974945 0.985588 0.989182 1.003012 1.027926 1.038561 1.050229 1.058199 1.069202 1.084167 1.092851 1.107250 1.115115 1.133114 1.151113 1.159725 1.176889 1.185630 1.200106 1.257311 1.288106 1.289456 1.311666 1.358879 1.427636 1.524454 1.640705 1.684520 1.722627 1.734103 12.574055 13.685290 13.931300 22.251059 22.392188 22.456410 22.498772 22.502571 22.520360 22.541669 22.575905 22.604174 22.633316 22.652523 22.677022 22.766806 31.549273 41.497429 41.539669 41.540317 41.559333 29.116029 29.116963 29.117219 29.117405 22.045553 15.957549 15.958162 15.955910 15.955591 15.956076 15.955737 15.956475 15.958607 15.954064 15.958569 15.957097 15.955390 15.955331 2.490397 2.502979 2.415241 2.823070 2.011801 1.624435 1.403503 1.441366 1.507762 1.546315 1.234891 0.688810 0.950749 1.493784 1.372459 1.540926 1.469113 1.440879 1.638871 1.834088 1.328245 1.458904 1.433878 1.386862 1.244853 1.253221 1.230141 1.431815 1.637598 1.530926 1.308615 1.121665 1.152036 1.400270 1.304443 1.282029 1.310517 1.195375 1.512652 1.221869 1.612606 1.541146 1.602239 1.974330 1.615160 0.977683 1.131401 2.302800 1.086693 0.722014 0.925940 0.602087 1.364735 1.063531 2.232668 1.257659 1.878229 2.283136 1.252520 1.499426 1.561447 1.314717 1.285753 2.244052 2.138439 0.874545 0.585778 0.631254 0.597672 0.559302 0.774392 0.607265 0.551182 1.231666 0.647726 1.103766 0.545099 1.802126 1.213003 1.256784 1.193858 1.616078 1.201802 1.449682 1.567157 1.607132 1.492094 1.364838 1.122988 1.413588 1.082640 1.159798 1.685679 1.463106 1.288132 1.499461 1.405200 1.211171 1.648750 1.656355 1.403492 1.294313 1.461697 1.563649 1.221255 1.329119 1.613632 1.585595 1.749787 1.602882 1.660683 2.117090 1.784120 2.014429 1.495273 1.654692 1.896379 2.028946 1.485057 1.656899 2.365494 1.796126 1.844937 1.965799 2.265961 2.026323 2.372705 1.851075 1.825212 1.976836 1.774170 1.759490 1.578948 1.910004 1.969262 1.979013 1.757694 2.995171 2.003877 2.974920 2.467404 3.280371 1.793009 2.039588 2.289277 3.123601 1.871105 2.280528 2.236572 2.330967 2.326187 2.372153 2.248907 1.992662 1.654855 2.268291 1.889419 1.903148 2.073392 2.432489 2.476286 2.581504 2.659191 2.671371 2.697576 2.687342 2.777048 2.856136 2.688284 2.823291 2.411091 2.758730 2.807458 2.697738 2.787337 2.758989 2.749278 2.558678 2.585344 2.507362 2.661673 2.637358 2.565165 2.609331 2.755844 2.819377 2.579104 2.743153 2.696628 2.634035 1.975086 2.405018 2.518874 2.611369 2.523042 2.674216 2.919376 4.125266 5.029396 5.211255 5.353416 5.422943 2.815931 2.964198 3.015502 57.383860 57.404867 57.402737 57.379855 57.390946 57.372192 57.367132 57.384867 57.394446 57.371869 57.350763 57.377352 57.381101 80.070754 105.850149 105.841716 105.841542 105.843508 8.645982761958D+02 PT14851.800S 2017-11-21T17:48:24.000+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 27 28 29 30 31 32 33 34 35 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.193751 0.150929 0.166342 -0.273710 -0.234379 -0.256310 -0.212151 -0.278798 -0.501733 0.664576 0.208116 -0.509535 -0.728741 -0.639999 -0.558916 0.704078 -0.025830 -0.588209 0.222813 -0.547891 -0.509399 0.273215 0.256472 0.275915 0.264666 0.239864 0.276785 0.242095 0.271763 0.249362 0.249463 0.247678 0.235510 0.233063 0.239146 0.00000 -10.03006 -10.00948 -10.00542 -9.99236 -9.98650 -9.98627 -9.98542 -9.95850 -9.95344 -9.95161 -9.92780 -9.91468 -9.91378 -1.00902 -0.98358 -0.95709 -0.93094 -0.88202 -0.81800 -0.73893 -0.73238 -0.73224 -0.67700 -0.67089 -0.66277 -0.65890 -0.64521 -0.63062 -0.59735 -0.57652 -0.56329 -0.52344 -0.50288 -0.48596 -0.47366 -0.46491 -0.44617 -0.44196 -0.42754 -0.42610 -0.41890 -0.41189 -0.41026 -0.40405 -0.40056 -0.39379 -0.37776 -0.37016 -0.36298 -0.35582 -0.34959 -0.34624 -0.34335 -0.33715 -0.32600 -0.31874 -0.30519 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0.88182 0.89343 0.90267 0.93334 0.94372 0.95680 0.97494 0.98559 0.98918 1.00301 1.02793 1.03856 1.05023 1.05820 1.06920 1.08417 1.09285 1.10725 1.11512 1.13311 1.15111 1.15972 1.17689 1.18563 1.20011 1.25731 1.28811 1.28946 1.31167 1.35888 1.42764 1.52445 1.64071 1.68452 1.72263 1.73410 12.57406 13.68529 13.93130 22.25106 22.39219 22.45641 22.49877 22.50257 22.52036 22.54167 22.57591 22.60417 22.63332 22.65252 22.67702 22.76681 31.54927 41.49743 41.53967 41.54032 41.55933 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V -18.80864 -18.80342 -18.76246 -18.74200 -14.04957 -10.03006 -10.00948 -10.00542 -9.99236 -9.98650 -9.98627 -9.98542 -9.95850 -9.95344 -9.95161 -9.92780 -9.91468 -9.91378 -1.00902 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03781 0.96277 1.04186 1.07158 0.70457 0.78698 0.82527 0.31451 0.02887 0.03639 0.01377 1.03750 0.96393 1.02272 0.91260 0.88842 0.77003 0.60958 0.56515 0.02703 0.02188 0.02601 1.03689 0.96069 0.88340 0.90055 1.03817 0.57734 0.59783 0.76937 0.01857 0.01951 0.03242 1.13233 0.85940 0.94238 0.91257 1.19405 1.02121 1.21428 0.40827 0.21059 0.37716 1.13252 0.85919 0.97156 0.86843 1.19459 1.14027 1.04296 0.36622 0.32452 0.36779 1.13242 0.85926 0.95415 0.89060 1.06609 1.11703 1.22752 0.24947 0.32683 0.43987 1.13253 0.85917 0.97588 0.85626 1.20326 1.13274 1.04080 0.40714 0.27874 0.36526 1.15916 0.83103 0.80958 0.76265 0.94680 0.97066 1.17092 0.08619 0.12268 0.39724 1.17421 0.81413 0.72266 0.66337 0.87477 0.88700 0.93329 0.08756 0.12779 0.20960 1.17434 0.81393 0.75572 0.35259 0.83603 0.84438 0.89591 0.08492 -0.03357 -0.38276 1.17460 0.81407 0.78975 0.26242 0.82862 0.88441 0.74564 0.04538 0.09491 0.15169 1.17420 0.81417 0.72366 0.66633 0.87094 0.87034 0.95680 0.09165 0.09784 0.23753 1.17455 0.81376 0.73773 0.77793 0.85013 0.87969 0.79194 0.26548 0.23639 0.09927 1.17425 0.81433 0.73211 0.71789 0.95432 0.79666 0.93615 0.19601 0.11436 0.19152 1.17455 0.81380 0.74069 0.74315 0.85041 0.82470 0.84558 0.23997 0.21150 0.08046 1.17440 0.81394 0.76670 0.31495 0.84414 0.84426 0.85427 -0.02805 -0.00109 -0.19797 1.17438 0.81403 0.75783 0.51227 0.83209 0.84074 0.94710 0.07810 -0.01003 0.17946 1.17453 0.81390 0.73992 0.75244 0.80441 0.82213 0.90015 0.19426 0.21367 0.13797 1.17469 0.81395 0.80686 0.25950 0.77914 0.91453 0.72684 0.06331 0.06215 0.15446 1.17439 0.81430 0.74917 0.69728 0.91090 0.73576 0.97331 0.16960 0.08743 0.19960 1.17437 0.81434 0.75168 0.67186 0.90220 0.74799 0.97890 0.17598 0.08466 0.20313 0.50222 0.21948 0.51031 0.23313 0.49855 0.21483 0.50707 0.23449 0.51037 0.24923 0.50222 0.21725 0.51014 0.24667 0.51038 0.21194 0.51215 0.24087 0.51118 0.24749 0.51168 0.25180 0.50998 0.24862 0.51302 0.25175 0.51005 0.24964 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 31 32 33 34 35 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.175605 0.155137 0.165260 -0.272246 -0.268048 -0.263247 -0.251781 -0.256915 -0.494385 0.658521 0.208515 -0.503478 -0.626869 -0.627596 -0.524811 0.614449 -0.125965 -0.553383 0.244584 -0.511744 -0.505104 0.278305 0.256567 0.286626 0.258433 0.240398 0.280534 0.243184 0.277680 0.246976 0.241326 0.236524 0.241396 0.235239 0.240313 0.00000 -1.42438874e-01 -9.64704225e-01 -6.15449983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3620 -2.4520 -1.5643 2.9310 -163.5801 -160.7633 -160.3497 -8.8249 -1.5844 -2.4985 -2.0157 0.8010 1.2147 -8.8249 -1.5844 -2.4985 382.2122 -35.5402 50.1656 51.1843 -79.3531 -27.5746 87.0927 -0.7285 6.5877 -0.6531 -7605.3585 -3492.9591 -2896.0117 -697.7468 -113.6018 -371.2032 85.7063 -143.9388 89.8699 -1772.8235 -1854.8765 -1043.5027 149.6782 -142.1705 -109.1291 0 -892.6028118 7.495E-9 4.216E-5 -1.4986241,0.5955593,0.9030648,-6.5610696,-1.1779488,-1.857602 C01 [X(C13H14I3N1O4)] -0.1424389 -0.9647042 -0.61545 @ -0.000010467 -0.000003625 -0.000013690 0.000003768 0.000007507 -0.000010659 -0.000007053 -0.000004117 -0.000022821 0.000098664 -0.000067135 0.000019432 0.000064924 0.000045189 0.000029641 0.000120657 -0.000055563 -0.000060117 0.000081016 0.000060240 -0.000048728 0.000007555 0.000012744 -0.000048773 0.000006201 0.000021434 -0.000013655 0.000067611 0.000019681 0.000034657 -0.000109831 -0.000081833 -0.000001305 0.000039798 -0.000011433 -0.000014644 -0.000002811 -0.000001595 -0.000028402 0.000002635 0.000019369 0.000001188 -0.000020405 -0.000041104 -0.000011475 -0.000045561 -0.000003572 -0.000009057 0.000014995 0.000015253 -0.000004218 0.000031245 0.000028878 -0.000013934 -0.000146555 -0.000068036 0.000098870 -0.000123152 0.000100480 0.000001199 -0.000095694 0.000116792 0.000047549 0.000000819 -0.000003370 0.000019043 -0.000004372 -0.000004517 0.000005045 -0.000014720 -0.000000699 0.000010312 0.000002528 -0.000006321 0.000007428 -0.000009724 -0.000018610 -0.000003146 0.000005861 -0.000008964 -0.000006821 0.000001143 0.000009739 0.000005360 -0.000003503 0.000001568 -0.000001819 0.000016091 -0.000013670 0.000001316 0.000016326 -0.000007396 0.000008761 0.000003791 0.000012017 -0.000006922 0.000000544 -0.000036553 0.000009132 -0.000004524 -0.000000401 0.000010316 0.000012205 -0.000032377 0.000010937 614.8568100000002 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216980 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H14I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 614.8568100000002 0 1 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-633.inp" -scrdir="/scratch/" chk=000216980-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 000216980 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 35 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.001043 0.000158 0.109259 0.029041 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.605617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.5806402280 241 545 241 76 76 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 35 35 35 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 0 0 0 0 0 614.8568100000002 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.188142 0.000000 6.142472 6.111195 0.000000 3.229750 6.377635 3.261834 0.000000 4.488412 4.659515 8.550014 6.844038 0.000000 7.268535 7.026580 9.624431 8.501313 5.102726 0.000000 5.499473 6.696686 7.921319 6.467890 4.902015 2.327962 0.000000 3.291270 3.300433 6.423664 4.942617 2.326992 6.163049 5.283522 0.000000 4.070446 4.209676 6.932131 5.513184 2.458363 3.729646 2.900645 2.495667 0.000000 3.105287 3.111804 4.990461 3.763815 3.643807 6.521652 5.301067 1.433977 2.864364 0.000000 3.764501 3.882274 7.310240 5.727383 1.266135 4.927352 4.319202 1.406266 1.531184 2.492735 0.000000 5.341192 5.159916 8.280486 6.927116 2.814470 2.396467 2.478781 3.810592 1.537243 4.373779 2.533970 0.000000 2.141914 4.438505 4.431294 2.452180 4.486681 6.976830 5.332398 2.491179 3.479071 1.425093 3.365410 4.999325 0.000000 3.809355 3.817627 7.192377 5.680491 2.801439 7.417344 6.665971 1.481019 3.875258 2.491031 2.498122 5.023278 3.370535 0.000000 4.431065 2.145632 4.414958 4.232405 4.559979 6.913224 5.881193 2.489387 3.568915 1.423497 3.426611 4.951597 2.435931 3.351882 0.000000 3.082746 4.981920 3.100646 1.396800 5.846230 7.723768 5.915618 3.801732 4.513454 2.489872 4.667042 5.994217 1.422402 4.636050 2.836811 0.000000 4.964363 3.076558 3.084378 3.739923 5.894691 7.677544 6.433561 3.786202 4.586047 2.474395 4.704706 5.958914 2.823653 4.601346 1.410178 2.465074 0.000000 4.417297 4.410857 2.140834 2.448269 6.425091 8.044060 6.439784 4.283645 4.972038 2.850013 5.198004 6.407832 2.440311 5.116897 2.435157 1.420357 1.410150 0.000000 5.896558 6.235264 8.463688 7.144599 4.241918 1.396605 1.254307 5.012543 2.529216 5.285764 3.854520 1.516918 5.629821 6.331904 5.805316 6.394309 6.561888 6.819426 0.000000 3.749107 7.187104 3.806372 1.486964 7.298996 8.083177 5.884087 5.701282 5.639264 4.602433 6.185498 6.869881 3.322242 6.655585 5.093828 2.440780 4.595119 3.333503 6.769161 0.000000 8.148970 8.270740 10.211105 9.138491 6.495356 1.483724 2.735245 7.437709 4.949874 7.647262 6.256697 3.771703 7.926976 8.747240 8.013674 8.513522 8.610510 8.837780 2.440169 8.497172 0.000000 3.367985 4.974584 6.626951 4.837132 3.082573 3.992818 2.509594 2.866412 1.108246 2.966920 2.161536 2.168480 3.093921 4.238117 3.878239 4.053403 4.690472 4.752271 2.622278 4.793178 4.989210 0.000000 4.504635 3.500934 6.203445 5.289187 3.254924 4.031026 3.220646 2.687576 1.104914 2.617505 2.179428 2.188085 3.368699 4.129614 2.893033 4.160828 3.786621 4.323401 2.931028 5.452803 5.174740 1.769316 0.000000 5.381429 5.807031 9.078116 7.425747 2.424368 2.809895 3.053837 4.014712 2.168035 4.844442 2.619799 1.107759 5.425299 5.011556 5.617909 6.562328 6.726230 7.129274 2.146469 7.404710 4.152795 2.633720 3.078687 0.000000 6.206586 4.842815 8.650934 7.637975 3.103857 2.493508 3.279907 4.161160 2.203155 4.765133 2.950205 1.103121 5.618389 5.284153 5.090780 6.581926 6.136946 6.796760 2.152162 7.664813 3.953880 3.089048 2.480466 1.760253 0.000000 4.675727 3.271129 7.103366 6.059195 3.578793 8.019626 7.379137 2.136097 4.515746 2.796428 3.238220 5.659145 3.846417 1.104534 3.194523 4.918130 4.396349 5.118767 6.994358 7.150591 9.374651 5.000504 4.540945 5.762501 5.748508 0.000000 4.368960 4.392605 8.240127 6.613543 2.278397 7.276193 6.783236 2.090932 4.035244 3.390019 2.511962 4.903399 4.268959 1.101262 4.261767 5.607751 5.583317 6.138015 6.304458 7.486303 8.658011 4.495946 4.485578 4.680118 5.111150 1.801521 0.000000 3.268580 4.674907 7.099103 5.271373 3.528952 8.091798 7.091220 2.137132 4.485583 2.790617 3.207600 5.717875 3.216405 1.104991 3.813754 4.431281 4.865012 5.109947 6.916628 6.330192 9.352218 4.598774 4.796162 5.653017 6.128830 1.804604 1.800037 0.000000 6.055640 3.127629 3.142314 4.619884 6.685092 8.203763 7.125235 4.663729 5.366835 3.460921 5.532333 6.626891 3.915238 5.404846 2.176480 3.452268 1.091615 2.174745 7.198485 5.413857 9.106248 5.579163 4.451352 7.462671 6.660521 5.031566 6.358391 5.749318 0.000000 4.250834 8.208662 4.364342 2.064230 8.163909 8.988474 6.730515 6.596518 6.622562 5.546133 7.105675 7.825652 4.191395 7.438627 6.088601 3.320097 5.552294 4.220742 7.678844 1.099249 9.327411 5.720790 6.508666 8.290589 8.667945 7.958403 8.260808 6.988665 6.344163 0.000000 3.224165 7.099426 4.667298 2.141660 6.606893 7.207487 4.960862 5.288441 4.924954 4.385841 5.558014 6.051579 3.155112 6.334289 5.084891 2.731607 4.861141 3.795552 5.884024 1.105012 7.609215 3.973011 4.897656 6.520083 6.926169 6.962695 7.047909 6.062571 5.764297 1.807513 0.000000 4.649559 7.139257 3.274735 2.140163 7.746061 8.033232 5.892383 6.123716 5.844935 4.917853 6.566308 7.013510 3.825892 7.188078 5.133521 2.761891 4.427165 3.199007 6.796110 1.105159 8.358519 5.085278 5.477326 7.683610 7.719785 7.586387 8.045143 6.991973 5.082125 1.807655 1.815319 0.000000 7.984389 8.895722 10.499793 9.131048 6.674810 2.133346 2.731379 7.677618 5.224533 7.912509 6.484902 4.113481 8.036618 8.958042 8.440770 8.642536 9.038563 9.124622 2.734710 8.400390 1.102981 5.068056 5.609737 4.299463 4.528506 9.685998 8.845423 9.460603 9.629355 9.140938 7.441273 8.352829 0.000000 9.141166 8.849277 11.145006 10.183891 7.104459 2.058725 3.799811 8.214954 5.763146 8.504834 6.985492 4.453064 8.887531 9.474725 8.807534 9.505464 9.444908 9.767880 3.317188 9.573140 1.098815 5.930873 5.968566 4.752068 4.418399 10.060378 9.309948 10.145715 9.878396 10.416344 8.696871 9.410690 1.816373 0.000000 8.191176 8.155745 9.606700 8.781897 6.943858 2.133549 2.712627 7.560769 5.080477 7.565273 6.512804 4.143103 7.778258 8.949881 7.802970 8.190768 8.232473 8.409983 2.734881 8.061771 1.102964 5.054128 5.101048 4.743611 4.324245 9.520751 8.991629 9.536575 8.660301 8.897032 7.252176 7.795461 1.797484 1.816833 0.000000 C13H14I3NO4 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 0 0 0 0 0 614.8568100000002 AuxInfo=1/0/N:14,21,20,9,12,17,15,18,11,19,13,10,16,2,3,1,8,5,7,6,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:35IIIOO1OO1NCC3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s5s8s9;s9;s1s10;s8;s2s10;s4s13;s15;s3s16s17;s6s7s12;s4;s6;s9;s9;s12;s12;s14;s14;s14;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1156179 0.0816483 0.0685715 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= 11476 NPrTT= 56718 LenC2= 10246 LenP2D= 32298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.93D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -892.270489418268 -891.662758088161 0.607731330107 -892.226900020857 -0.564141932697 -892.260048180957 -0.033148160100 -892.592841730213 -0.332793549256 -892.594083441842 -0.001241711629 -892.601612343585 -0.007528901743 -892.602258907523 -0.000646563938 -892.602496374514 -0.000237466991 -892.602560821990 -0.000064447476 -892.602574006977 -0.000013184987 -892.602575551961 -0.000001544984 -892.602575791071 -0.000000239110 -892.602575811882 -0.000000020811 -892.602575814427 -0.000000002546 -892.602575814662 -0.000000000235 -892.602575814737 -0.000000000075 -892.602575814767 -0.000000000030 -892.602575815 18 8.645979040434e+02 -5.173056262565e+03 1.864275142479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 196147 IEndB= 196147 NGot= 402653184 MDV= 402532000 LenX= 402532000 LenY= 402473478 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652589 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.85D+02 7.24D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.67D+02 3.19D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.96D-01 1.11D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.60D-04 1.87D-03. 88 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.50D-08 2.99D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.85D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.65D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.939 -16.291 256.044 45.407 7.665 183.586 477.943 -45.674 473.321 118.164 32.017 289.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4825S 2017-11-21T18:15:29.000+01:00 -18.80865 -18.80342 -18.76248 -18.74200 -14.04958 -10.03007 -10.00949 -10.00543 -9.99237 -9.98651 -9.98629 -9.98543 -9.95850 -9.95344 -9.95161 -9.92780 -9.91468 -9.91378 -1.00902 -0.98358 -0.95709 -0.93094 -0.88202 -0.81800 -0.73893 -0.73238 -0.73223 -0.67700 -0.67088 -0.66276 -0.65889 -0.64521 -0.63062 -0.59735 -0.57652 -0.56329 -0.52344 -0.50288 -0.48596 -0.47366 -0.46491 -0.44617 -0.44196 -0.42754 -0.42610 -0.41890 -0.41189 -0.41026 -0.40405 -0.40056 -0.39379 -0.37776 -0.37017 -0.36297 -0.35582 -0.34959 -0.34624 -0.34335 -0.33716 -0.32600 -0.31874 -0.30519 -0.30319 -0.30034 -0.28739 -0.25926 -0.25891 -0.25352 -0.25227 -0.25118 -0.24249 -0.23617 -0.23119 -0.22943 -0.22006 -0.21097 -0.11234 -0.08548 -0.07995 -0.07276 -0.06992 -0.04694 -0.03074 0.01272 0.01960 0.02530 0.03087 0.03767 0.04003 0.04125 0.04359 0.04433 0.04609 0.05720 0.05956 0.09016 0.09426 0.11439 0.11844 0.12559 0.12672 0.14140 0.14432 0.14681 0.15191 0.15717 0.16208 0.16546 0.16782 0.17183 0.17473 0.17665 0.18152 0.19038 0.19780 0.20124 0.20798 0.21433 0.22086 0.22781 0.23202 0.23801 0.24329 0.25305 0.26274 0.27404 0.27789 0.28081 0.28580 0.29896 0.30183 0.30699 0.31252 0.32423 0.33231 0.33718 0.34998 0.35342 0.36848 0.37678 0.38695 0.39081 0.39172 0.39951 0.40441 0.40818 0.41517 0.42291 0.42502 0.44105 0.44925 0.46171 0.46805 0.46990 0.48607 0.49817 0.50611 0.51658 0.52108 0.52778 0.54116 0.55296 0.58200 0.59933 0.61623 0.64273 0.66119 0.66362 0.69659 0.70219 0.70909 0.74200 0.74885 0.76139 0.77066 0.79573 0.81649 0.82195 0.82811 0.83171 0.84216 0.85415 0.86101 0.87573 0.88183 0.89342 0.90268 0.93335 0.94377 0.95681 0.97495 0.98560 0.98919 1.00301 1.02793 1.03855 1.05023 1.05819 1.06920 1.08417 1.09285 1.10721 1.11511 1.13312 1.15113 1.15972 1.17689 1.18560 1.20023 1.25732 1.28811 1.28942 1.31167 1.35890 1.42762 1.52439 1.64070 1.68451 1.72263 1.73411 12.57406 13.68531 13.93126 22.25105 22.39218 22.45640 22.49877 22.50257 22.52036 22.54166 22.57590 22.60417 22.63331 22.65251 22.67702 22.76680 31.54927 41.49742 41.53967 41.54031 41.55933 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 31 32 33 34 35 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.175865 0.155191 0.165190 -0.272286 -0.267924 -0.263187 -0.251691 -0.256662 -0.494273 0.658319 0.207936 -0.503419 -0.627043 -0.627617 -0.524700 0.614957 -0.126253 -0.553532 0.244354 -0.511722 -0.505084 0.278313 0.256561 0.286616 0.258406 0.240392 0.280592 0.243189 0.277716 0.246981 0.241334 0.236523 0.241401 0.235229 0.240328 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 O O O O N C C C C C C C C C C C C C 0.175865 0.155191 0.165190 -0.272286 -0.267924 -0.263187 -0.251691 -0.256662 0.040601 0.658319 0.207936 0.041603 -0.627043 0.136555 -0.524700 0.614957 0.151463 -0.553532 0.244354 0.213116 0.211874 0.00000 4.95275389e-01 3.10471889e-02 1.04020724e+00 2.75938871e+02 -1.62909027e+01 2.56044107e+02 4.54068847e+01 7.66464903e+00 1.83585888e+02 -13.7826 -6.5798 -0.0004 -0.0002 -0.0002 4.1405 14.3933 15.9678 25.4291 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5035 15.8314 25.3163 39.7508 46.7914 52.0499 67.9326 78.8973 83.0567 89.6336 94.8411 96.1142 104.7005 111.2407 133.0893 135.3231 140.0192 163.4405 175.8376 180.9864 195.8939 222.0680 236.7345 247.6024 261.3575 300.4680 346.0571 367.5758 402.9282 407.2250 479.1687 487.1473 522.0394 543.4163 565.6772 580.6822 605.9786 637.6272 684.7461 689.7562 725.2135 763.8558 800.4802 811.8324 863.2314 871.0469 920.5699 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