Gaussian 09 GINC-KIMIK2021 CBGUSER 000170641 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2144999999998 0 1 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21206.inp" -scrdir="/scratch/" chk=000170641.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170641 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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 1 1 1 1 2 5 5 6 7 7 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19 20 20 21 21 21 2 3 4 10 19 20 21 15 8 18 10 11 13 12 14 15 16 22 17 23 16 24 18 25 18 28 20 26 27 29 30 31 32 33 1.6367 1.452 1.4531 1.7574 1.4194 1.4225 1.4207 1.2881 1.0855 1.3866 1.4044 1.4152 1.4045 1.3952 1.4044 1.4043 1.3916 1.0856 1.3952 1.0828 1.3952 1.0878 1.3952 1.0863 1.3917 1.087 1.5165 1.0947 1.0953 1.0954 1.0962 1.0934 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 20 10 10 11 1 1 9 9 9 14 10 10 16 9 9 17 11 11 16 6 6 11 12 12 14 13 13 18 7 7 15 2 2 2 20 20 26 5 5 5 19 19 29 5 5 5 31 31 32 1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 10 4 10 10 19 21 11 13 13 9 12 12 14 15 15 16 22 22 17 23 23 16 24 24 11 18 18 14 25 25 18 28 28 15 17 17 20 26 27 26 27 27 19 29 30 29 30 30 31 32 33 32 33 33 108.8456 107.6698 104.4125 121.17 106.2438 107.2779 119.13 111.4939 119.2819 121.4562 119.2619 122.8136 116.5156 120.6707 119.272 119.2869 121.4411 120.0507 122.4323 117.5167 120.6793 123.8543 115.3955 120.6803 122.3923 116.9275 121.3501 117.9648 120.6851 120.0445 120.0125 119.9431 120.0584 119.4233 120.5149 122.3437 117.6279 120.0284 109.0487 109.5911 108.6302 110.2218 110.0415 109.2824 109.0431 109.838 108.8867 109.9632 109.6991 109.3922 108.3512 110.5419 110.5346 108.6037 108.5757 110.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 8 8 7 7 18 18 6 6 -1 -2 179.985 estimate D2E/DX2|estimate D2E/DX2 180.0052 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 D70 D71 3 4 10 2 2 3 3 4 4 1 1 1 21 21 21 20 20 20 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 9 9 15 15 9 9 14 14 10 10 22 22 9 9 23 23 11 11 24 24 6 6 11 11 13 13 28 28 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 10 10 10 10 10 10 19 19 19 20 20 20 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 9 12 9 12 9 12 20 26 27 19 29 30 31 32 33 1 12 1 12 14 15 14 15 17 23 17 23 16 22 16 22 16 24 16 24 6 18 6 18 14 25 14 25 18 28 18 28 12 25 12 25 7 17 7 17 7 15 7 15 5 29 30 5 29 30 5 29 30 66.865 -66.1905 179.9993 -70.0818 110.0044 44.8953 -135.0185 175.8301 -4.0837 -179.9987 -59.2657 60.0672 179.0454 -60.3909 59.3773 179.7528 60.856 -61.3888 -179.9152 -0.0049 0.0821 179.9924 -0.0189 -179.9986 179.9838 0.0041 -179.9834 3.223 0.0139 -176.7798 179.9391 -0.2814 0.0233 179.8029 0.0247 -179.9639 -179.996 0.0154 -179.9861 -0.0171 0.0346 -179.9963 -0.0176 179.9314 -179.8078 0.1412 -0.019 -179.352 177.0337 -2.2993 -0.0065 -179.9556 179.9827 0.0337 -0.0088 179.9823 -179.9789 0.0121 179.9974 0.0059 -0.677 179.3315 -60.8723 178.6409 58.2915 178.782 58.2951 -62.0543 58.1864 -62.3005 177.3501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10190 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.58D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00487 0.00903 0.01011 0.01350 0.01607 0.01774 0.01975 0.02000 0.02022 0.02081 0.02087 0.02101 0.02103 0.02157 0.02168 0.02171 0.02180 0.02185 0.02240 0.04171 0.05256 0.05330 0.05500 0.05911 0.05986 0.09498 0.09972 0.10114 0.10617 0.11098 0.11415 0.12128 0.13377 0.13664 0.14508 0.15441 0.15609 0.15992 0.15999 0.16004 0.16074 0.16095 0.16143 0.17159 0.18080 0.20967 0.22118 0.22171 0.23023 0.23234 0.24104 0.24521 0.24651 0.25044 0.25217 0.25509 0.27074 0.28518 0.29721 0.31141 0.33263 0.34057 0.34119 0.34222 0.34273 0.34325 0.34482 0.34743 0.35069 0.35238 0.35315 0.35368 0.35811 0.37295 0.39135 0.41472 0.42033 0.42422 0.42925 0.43935 0.44992 0.45618 0.45947 0.46031 0.46685 0.46784 0.47801 0.54273 0.59564 0.71926 0.93875 1.67303 RFO step: Lambda=-3.17325425D-07. 1 2 3 0.00120522 0.00000146 0.00000000 0.00000086 0.00000020 0.00000020 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 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 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 D70 D71 3.58237 3.05216 3.06729 3.57697 2.78988 2.76533 2.76336 2.40677 2.22116 2.53162 2.68881 2.72553 2.74663 2.64056 2.68292 2.81234 2.67918 2.06758 2.60152 2.06385 2.65420 2.06842 2.82224 2.06742 2.73034 2.06789 2.88001 2.08964 2.09599 2.10592 2.10102 2.08105 2.09862 2.09835 1.80338 1.89409 1.80260 2.10907 1.93816 1.89008 1.98792 1.96480 2.01087 2.17039 2.10188 2.10935 1.99561 2.17822 2.10930 2.12156 2.05232 2.06594 2.09049 2.12674 2.10661 2.08748 2.08893 2.11290 2.05115 2.11913 2.15343 2.14296 1.98680 2.08891 2.08903 2.10524 2.10139 2.10702 2.07477 2.01480 2.12026 2.14813 1.93849 1.83831 1.91995 1.93888 1.92652 1.89956 1.87765 1.92930 1.93051 1.91088 1.92174 1.89386 1.85425 1.94550 1.94476 1.90888 1.90750 1.90208 2.97698 3.14257 2.50266 0.24386 -1.75953 -1.18510 1.95709 0.73751 -2.40349 3.09182 -0.04918 1.84494 -2.33760 -0.29323 3.01452 -1.18303 0.91498 -3.10895 1.09618 -1.03298 -3.12853 0.01240 0.02360 -3.11865 0.00433 -3.13395 3.13583 -0.00245 3.13320 -0.02843 0.00266 3.12423 3.11752 -0.02871 -0.02345 3.11351 -0.00940 3.13325 3.12901 -0.01153 3.13858 -0.00075 0.00020 -3.13913 0.01732 -3.12525 -3.11954 0.02107 0.00050 3.13795 -3.12105 0.01640 -0.00171 3.14087 3.13878 -0.00182 0.00575 -3.13538 -3.13809 0.00397 3.13809 -0.00399 0.00057 -3.14151 -1.29402 2.89182 0.81106 2.94917 0.85184 -1.22893 0.84034 -1.25700 2.94542 -0.00010 -0.00004 0.00007 0.00001 -0.00008 0.00000 0.00001 0.00006 -0.00011 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00009 0.00005 0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00007 0.00007 -0.00008 -0.00006 0.00013 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00010 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00005 0.00066 0.00001 0.00009 -0.00006 -0.00017 -0.00010 -0.00008 0.00007 -0.00010 0.00012 -0.00004 0.00004 0.00000 0.00006 0.00006 -0.00009 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00004 0.00003 0.00014 -0.00004 0.00004 0.00000 0.00003 0.00003 0.00012 0.00006 -0.00049 -0.00010 0.00026 0.00007 -0.00006 -0.00005 0.00006 -0.00009 0.00004 -0.00008 0.00011 -0.00003 -0.00006 -0.00007 0.00013 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00008 0.00006 0.00002 -0.00002 0.00000 -0.00011 -0.00004 0.00015 -0.00008 0.00003 0.00004 0.00003 0.00035 0.00030 0.00006 -0.00027 -0.00045 0.00021 0.00013 -0.00006 -0.00012 -0.00013 -0.00004 0.00004 0.00003 0.00000 -0.00004 0.00005 -0.00007 -0.00009 -0.00003 -0.00089 -0.00088 -0.00075 -0.00054 -0.00045 -0.00055 -0.00046 -0.00040 -0.00032 0.00037 0.00067 0.00049 -0.00157 -0.00151 -0.00151 0.00044 0.00046 0.00053 0.00002 -0.00008 0.00004 -0.00006 -0.00004 0.00000 -0.00007 -0.00003 0.00001 0.00016 0.00003 0.00019 0.00011 0.00010 0.00020 0.00019 0.00005 -0.00003 0.00001 -0.00007 -0.00004 -0.00004 0.00000 0.00000 -0.00019 -0.00013 -0.00018 -0.00012 0.00002 0.00007 -0.00013 -0.00008 0.00007 0.00001 0.00016 0.00010 0.00000 0.00010 0.00000 0.00010 0.00001 -0.00009 -0.00004 -0.00014 -0.00178 -0.00199 -0.00180 -0.00227 -0.00248 -0.00229 -0.00156 -0.00177 -0.00158 -0.00018 -0.00008 0.00001 -0.00013 -0.00026 -0.00007 0.00002 0.00003 -0.00006 0.00001 0.00005 0.00000 0.00002 -0.00006 -0.00001 -0.00008 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00010 0.00001 -0.00004 -0.00001 -0.00025 0.00010 0.00005 0.00002 0.00008 0.00001 0.00000 0.00002 -0.00047 0.00028 0.00002 -0.00026 0.00039 0.00006 -0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00003 -0.00007 0.00010 -0.00002 -0.00001 0.00002 -0.00008 -0.00001 0.00010 -0.00004 0.00001 0.00003 0.00003 -0.00006 0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00010 -0.00001 0.00011 0.00056 -0.00011 0.00020 -0.00063 0.00045 -0.00050 0.00028 -0.00011 0.00001 -0.00010 -0.00004 -0.00005 0.00004 0.00001 0.00003 0.00005 -0.00012 -0.00001 0.00002 0.00002 0.00092 0.00136 0.00117 0.00104 0.00101 0.00066 0.00064 0.00069 0.00067 -0.00152 -0.00204 -0.00259 -0.00028 -0.00029 -0.00041 0.00165 0.00156 0.00155 0.00020 0.00022 0.00015 0.00017 -0.00002 -0.00016 0.00002 -0.00011 0.00025 0.00025 0.00020 0.00019 -0.00037 -0.00017 -0.00039 -0.00019 0.00001 -0.00007 0.00014 0.00006 -0.00007 -0.00008 -0.00021 -0.00022 0.00036 0.00030 0.00016 0.00010 -0.00007 -0.00005 -0.00007 -0.00005 -0.00018 -0.00013 -0.00010 -0.00004 0.00022 0.00020 0.00023 0.00021 -0.00016 -0.00014 -0.00018 -0.00016 0.00055 0.00056 0.00071 0.00074 0.00075 0.00090 0.00149 0.00150 0.00165 0.00048 -0.00008 0.00010 -0.00018 -0.00043 -0.00017 -0.00006 0.00010 -0.00016 0.00013 0.00001 0.00005 0.00002 0.00000 0.00005 -0.00017 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00010 0.00001 0.00000 -0.00003 -0.00020 0.00013 0.00019 -0.00002 0.00012 0.00001 0.00003 0.00005 -0.00035 0.00034 -0.00047 -0.00036 0.00064 0.00013 -0.00008 -0.00003 0.00000 -0.00006 0.00007 -0.00011 0.00004 0.00007 -0.00007 -0.00008 0.00015 -0.00008 -0.00001 0.00009 0.00001 -0.00003 0.00003 0.00004 -0.00011 0.00007 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00017 0.00001 0.00016 -0.00017 0.00002 0.00015 0.00059 0.00024 0.00050 -0.00057 0.00017 -0.00095 0.00050 0.00002 -0.00005 -0.00021 -0.00017 -0.00009 0.00008 0.00004 0.00003 0.00000 -0.00007 -0.00008 -0.00007 -0.00002 0.00002 0.00048 0.00042 0.00050 0.00056 0.00011 0.00018 0.00029 0.00035 -0.00114 -0.00137 -0.00211 -0.00186 -0.00180 -0.00193 0.00209 0.00202 0.00207 0.00021 0.00014 0.00018 0.00011 -0.00007 -0.00016 -0.00004 -0.00014 0.00026 0.00041 0.00023 0.00038 -0.00026 -0.00007 -0.00019 -0.00001 0.00006 -0.00010 0.00015 -0.00001 -0.00011 -0.00012 -0.00020 -0.00021 0.00017 0.00017 -0.00002 -0.00002 -0.00005 0.00002 -0.00020 -0.00013 -0.00011 -0.00011 0.00006 0.00006 0.00022 0.00030 0.00023 0.00031 -0.00015 -0.00024 -0.00022 -0.00030 -0.00123 -0.00143 -0.00109 -0.00153 -0.00173 -0.00139 -0.00007 -0.00027 0.00007 3.58285 3.05208 3.06739 3.57679 2.78945 2.76516 2.76330 2.40686 2.22100 2.53175 2.68882 2.72558 2.74664 2.64057 2.68296 2.81217 2.67918 2.06757 2.60156 2.06387 2.65418 2.06843 2.82214 2.06743 2.73034 2.06787 2.87980 2.08977 2.09618 2.10590 2.10114 2.08106 2.09865 2.09840 1.80303 1.89443 1.80213 2.10872 1.93880 1.89022 1.98784 1.96477 2.01087 2.17033 2.10194 2.10924 1.99565 2.17830 2.10923 2.12148 2.05247 2.06586 2.09048 2.12683 2.10661 2.08745 2.08895 2.11295 2.05104 2.11920 2.15345 2.14291 1.98682 2.08895 2.08901 2.10523 2.10122 2.10703 2.07493 2.01463 2.12028 2.14828 1.93908 1.83855 1.92045 1.93831 1.92669 1.89861 1.87814 1.92933 1.93046 1.91067 1.92157 1.89377 1.85433 1.94554 1.94478 1.90888 1.90743 1.90201 2.97691 3.14256 2.50268 0.24434 -1.75911 -1.18460 1.95765 0.73762 -2.40331 3.09211 -0.04882 1.84379 -2.33897 -0.29534 3.01266 -1.18483 0.91305 -3.10686 1.09820 -1.03090 -3.12832 0.01254 0.02379 -3.11854 0.00427 -3.13411 3.13579 -0.00258 3.13345 -0.02802 0.00289 3.12461 3.11726 -0.02878 -0.02364 3.11351 -0.00934 3.13315 3.12916 -0.01154 3.13847 -0.00087 0.00000 -3.13935 0.01749 -3.12508 -3.11956 0.02105 0.00045 3.13797 -3.12125 0.01627 -0.00182 3.14076 3.13884 -0.00176 0.00596 -3.13508 -3.13786 0.00427 3.13795 -0.00422 0.00035 3.14137 -1.29525 2.89039 0.80997 2.94764 0.85010 -1.23032 0.84027 -1.25727 2.94549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000029 0.005243 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.388890e-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 1 1 1 1 2 5 5 6 7 7 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19 20 20 21 21 21 2 3 4 10 19 20 21 15 8 18 10 11 13 12 14 15 16 22 17 23 16 24 18 25 18 28 20 26 27 29 30 31 32 33 1.8957 1.6151 1.6231 1.8929 1.4763 1.4633 1.4623 1.2736 1.1754 1.3397 1.4229 1.4423 1.4535 1.3973 1.4197 1.4882 1.4178 1.0941 1.3767 1.0921 1.4045 1.0946 1.4935 1.094 1.4448 1.0943 1.524 1.1058 1.1091 1.1144 1.1118 1.1012 1.1105 1.1104 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 4 1 20 10 10 11 1 1 9 9 9 14 10 10 16 9 9 17 11 11 16 6 6 11 12 12 14 13 13 18 7 7 15 2 2 2 20 20 26 5 5 5 19 19 29 5 5 5 31 31 32 1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 10 4 10 10 19 21 11 13 13 9 12 12 14 15 15 16 22 22 17 23 23 16 24 24 11 18 18 14 25 25 18 28 28 15 17 17 20 26 27 26 27 27 19 29 30 29 30 30 31 32 33 32 33 33 103.3263 108.5234 103.2815 120.8411 111.0482 108.2937 113.8993 112.5749 115.2144 124.3541 120.4287 120.8571 114.3398 124.8031 120.8541 121.5565 117.5892 118.3698 119.7763 121.8534 120.6997 119.6037 119.6867 121.0605 117.5222 121.4173 123.3822 122.7823 113.8354 119.6857 119.6928 120.6215 120.4006 120.7235 118.8755 115.4396 121.4817 123.0786 111.0672 105.3276 110.005 111.0895 110.3814 108.837 107.5813 110.541 110.6101 109.4854 110.1076 108.51 106.2404 111.469 111.4263 109.3706 109.2917 108.9814 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 8 7 18 6 -1 170.5684 -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 D69 D70 3 4 10 2 2 3 3 4 4 1 1 1 21 21 21 20 20 20 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 9 9 15 15 9 9 14 14 10 10 22 22 9 9 23 23 11 11 24 24 6 6 11 11 13 13 28 28 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 10 10 10 10 10 10 19 19 19 20 20 20 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 9 12 9 12 9 12 20 26 27 19 29 30 31 32 33 1 12 1 12 14 15 14 15 17 23 17 23 16 22 16 22 16 24 16 24 6 18 6 18 14 25 14 25 18 28 18 28 12 25 12 25 7 17 7 17 7 15 7 15 5 29 30 5 29 30 5 29 143.3918 13.9722 -100.8134 -67.9014 112.1329 42.2561 -137.7097 177.1481 -2.8176 105.7071 -133.9348 -16.8011 172.7192 -67.7826 52.4242 -178.1299 62.8065 -59.1851 -179.2515 0.7104 1.3524 -178.6856 0.2482 -179.562 179.67 -0.1402 179.5189 -1.6286 0.1525 179.005 178.6207 -1.6447 -1.3435 178.3911 -0.5387 179.522 179.2789 -0.6604 179.8276 -0.043 0.0115 -179.8592 0.9924 -179.0638 -178.7365 1.2074 0.0285 179.7913 -178.823 0.9398 -0.0979 179.9588 179.839 -0.1043 0.3293 -179.6443 -179.7992 0.2272 179.7996 -0.2284 0.0324 180.0045 -74.142 165.6893 46.4701 168.9752 48.8066 -70.4126 48.148 -72.0207 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2144999999998 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636668 0.000000 1.452027 2.514431 0.000000 1.453053 2.496746 2.530572 0.000000 4.332804 2.797237 5.242798 4.615540 0.000000 6.385722 6.776391 6.581136 7.365447 8.587335 0.000000 6.714690 6.825146 6.463975 8.022574 8.588101 2.741295 0.000000 7.771225 7.832194 7.463859 9.095165 9.488809 3.455072 1.085539 0.000000 2.781367 3.345416 3.091767 3.909965 5.688220 3.620004 4.194653 5.279870 0.000000 1.757448 2.683127 2.573838 2.591698 5.133284 4.779914 5.599054 6.684245 1.404402 0.000000 4.080171 4.621042 4.448240 5.017685 6.703267 2.348128 3.715393 4.760307 1.415196 2.432966 0.000000 2.687865 3.632720 3.705234 2.816894 5.719519 5.012780 6.424840 7.498489 2.432696 1.395217 2.808497 0.000000 3.102277 3.348358 2.907959 4.489067 5.660765 4.076243 3.661441 4.692875 1.404501 2.450231 2.432803 3.723989 0.000000 4.544187 5.217586 5.174943 5.118983 7.150724 2.808789 4.886667 5.865179 2.432847 2.788790 1.404406 2.413948 3.712071 0.000000 5.213845 5.588897 5.348885 6.295779 7.538437 1.288121 2.437070 3.427538 2.432976 3.712200 1.404340 4.212768 2.788699 2.449914 0.000000 3.998458 4.815413 4.877170 4.202264 6.713999 4.202878 6.127932 7.148336 2.808470 2.414062 2.432777 1.391589 4.212897 1.395172 3.723758 0.000000 4.494634 4.600421 4.167094 5.883197 6.634717 3.571347 2.376771 3.352557 2.432846 3.723997 2.808327 4.865483 1.395170 4.212663 2.413872 5.060491 0.000000 5.382080 5.581959 5.236802 6.658704 7.509251 2.300319 1.386586 2.472125 2.808855 4.213185 2.432829 5.060752 2.414183 3.723865 1.395231 4.865552 1.391668 0.000000 2.637219 1.419359 3.147686 3.119859 2.393998 8.128090 7.927535 8.883767 4.700295 4.037403 6.012970 4.931159 4.486237 6.634105 6.916449 6.176031 5.649128 6.763352 0.000000 3.942993 2.391531 4.493038 4.465385 1.422543 8.586614 8.227088 9.106768 5.481400 5.029458 6.672882 5.894537 5.160529 7.336892 7.427450 6.998798 6.115369 7.186052 1.516516 0.000000 5.683876 4.100246 6.538361 6.023750 1.420660 9.273495 9.147342 9.959855 6.718385 6.331621 7.613285 6.901962 6.605061 8.084451 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231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74093 1.22753 0.97536 1.00548 1.16882 0.35425 1.80023 1.79828 1.79984 0.20804 0.20830 0.20792 0.75243 0.72636 0.74698 0.45067 0.36526 0.36672 1.13232 0.85935 0.93229 0.95462 1.10724 1.13123 1.21945 0.30910 0.34938 0.44265 1.13254 0.85905 0.95676 1.02066 1.20710 1.19151 1.01034 0.44535 0.42545 0.28441 1.13254 0.85903 0.95959 1.01411 1.13528 1.04116 1.23064 0.39631 0.32004 0.44800 1.13230 0.85947 0.94184 0.89016 1.34175 1.13302 0.97347 0.45618 0.36476 0.14978 1.13251 0.85920 0.96822 0.87709 1.07170 1.24793 1.05071 0.28929 0.44264 0.34705 1.15948 0.83042 0.89864 0.49183 1.02795 1.01401 0.99385 0.11457 0.17020 0.28130 1.16042 0.82943 0.95892 0.81476 0.94020 0.90985 0.85441 0.13579 0.14802 0.16047 1.17428 0.81365 0.75966 0.41731 0.90518 0.90173 0.83724 -0.32962 -0.02866 0.03012 1.17418 0.81374 0.74029 0.58812 0.86163 0.93365 0.88056 -0.03711 0.18700 0.15139 1.17421 0.81371 0.75716 0.39025 0.90605 0.90727 0.85936 -0.17052 0.02547 0.07644 1.17437 0.81397 0.75884 0.55308 0.94107 0.89162 0.79150 0.11772 0.13088 0.09394 1.17426 0.81400 0.74682 0.55662 0.92840 0.88047 0.84806 0.18752 0.09177 0.17748 1.17439 0.81394 0.76083 0.55135 0.93354 0.87267 0.80632 0.16592 0.10614 0.18211 1.17436 0.81365 0.78630 0.25891 0.89168 0.88806 0.80692 0.09133 0.19905 0.17559 1.17435 0.81410 0.75366 0.52617 0.89745 0.90813 0.82980 -0.03763 0.16684 0.18443 1.17433 0.81399 0.75136 0.55784 0.89356 0.91617 0.82834 0.09522 0.22919 0.18930 1.17411 0.81400 0.75812 0.24951 0.81934 0.88614 0.97512 0.01967 -0.01956 0.07662 1.17431 0.81417 0.74858 0.59924 0.76669 0.92177 0.94223 0.04961 0.09688 0.13113 1.17435 0.81417 0.74921 0.58129 0.96439 0.90398 0.75279 0.17801 0.11428 0.00595 1.17430 0.81433 0.75131 0.64337 0.94689 0.83507 0.88427 0.17331 0.12847 0.15657 0.51107 0.19151 0.51316 0.20478 0.51225 0.19464 0.51772 0.23034 0.51642 0.26238 0.51420 0.23743 0.51632 0.23013 0.51850 0.28770 0.51872 0.28165 0.51704 0.24182 0.51993 0.28083 0.51938 0.27789 1.2488 5.0100 -0.4884 5.1863 -131.0430 -111.7774 -133.9431 11.6620 -9.8101 9.0166 -5.4552 13.8105 -8.3553 11.6620 -9.8101 9.0166 39.7712 19.6748 -54.1107 -30.5236 99.7459 28.7270 -24.3533 20.2773 -34.6273 -8.1287 -6670.5607 -2126.9804 -1133.7321 247.8311 -183.3595 57.4409 115.9321 -115.0160 43.8995 -1390.1703 -1249.8655 -498.8007 -10.1910 -61.3723 37.9474 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 0 296.2144999999998 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895707 0.000000 1.615133 2.759318 0.000000 1.623140 2.860658 2.816238 0.000000 3.577758 3.004558 5.107328 3.634796 0.000000 6.599030 7.043475 6.962379 7.696548 6.735545 0.000000 6.846056 6.949467 6.703203 8.304427 7.635001 2.762038 0.000000 8.020784 8.083003 7.842571 9.477997 8.701103 3.333593 1.175388 0.000000 2.893120 3.542967 3.360950 4.175790 4.158836 3.731148 4.189345 5.350159 0.000000 1.892851 2.970741 2.896126 2.854160 3.355062 4.852950 5.609658 6.766454 1.422858 0.000000 4.199057 4.829047 4.743915 5.265225 4.732799 2.433657 3.706905 4.760613 1.442289 2.419339 0.000000 2.777698 3.902511 4.003456 2.991067 3.235509 5.105030 6.457020 7.560904 2.499319 1.397326 2.839229 0.000000 3.242037 3.497769 3.137426 4.798236 4.939839 4.230579 3.674250 4.836803 1.453452 2.543832 2.513190 3.841119 0.000000 4.667088 5.463479 5.493619 5.341465 4.652065 2.853171 4.878616 5.818216 2.489210 2.777404 1.419739 2.440320 3.815623 0.000000 5.450613 5.874464 5.744233 6.660834 5.926784 1.273607 2.396678 3.346713 2.557667 3.810999 1.488226 4.325905 2.957298 2.487480 0.000000 4.118377 5.093912 5.203372 4.395556 3.975336 4.257634 6.139187 7.139892 2.884322 2.417691 2.458877 1.417763 4.337551 1.404545 3.793496 0.000000 4.616484 4.702504 4.362871 6.173494 6.003395 3.746390 2.429802 3.551985 2.459840 3.784032 2.887384 4.958991 1.376663 4.307032 2.583293 5.164540 0.000000 5.539690 5.740954 5.502018 6.973861 6.431534 2.431517 1.339677 2.506587 2.849856 4.270836 2.498323 5.156487 2.448639 3.800777 1.493465 4.957164 1.444834 0.000000 2.835660 1.476341 3.989006 3.035738 2.410676 7.960995 8.134388 9.249995 4.640332 3.837416 5.756977 4.352903 4.838632 6.126040 6.888632 5.532185 6.017845 6.927659 0.000000 3.762615 2.473830 5.088445 3.988891 1.463347 7.527763 7.951645 9.008704 4.729747 4.077372 5.545463 4.356266 5.114640 5.765331 6.602299 5.243966 6.142626 6.803905 1.524033 0.000000 4.853468 4.266218 6.341071 4.989541 1.462308 6.465651 7.632679 8.596940 4.700113 4.179583 4.872265 3.866709 5.565397 4.605711 5.883748 4.112750 6.406043 6.550415 3.741833 2.433656 0.000000 2.829262 4.012408 4.195834 2.420361 3.160449 6.180664 7.528031 8.641990 3.473164 2.160578 3.932802 1.094117 4.703921 3.443873 5.419728 2.201006 5.913926 6.215871 4.176698 4.293979 3.965243 0.000000 2.790793 2.906813 2.376033 4.413002 4.989365 5.322622 4.564439 5.690830 2.207629 2.805103 3.496700 4.199938 1.092143 4.692752 4.049302 4.979477 2.139445 3.439919 4.357682 4.920507 5.840289 4.876519 0.000000 5.761593 6.507463 6.551306 6.396960 5.486497 2.474782 4.965867 5.741531 3.461549 3.871512 2.156361 3.443574 4.668462 1.094560 2.637895 2.184847 4.917332 4.112691 7.128441 6.641548 5.202828 4.368994 5.625424 0.000000 4.954116 5.947158 6.113355 4.934300 4.426956 4.910318 7.051010 7.991007 3.978337 3.411025 3.451776 2.177982 5.431579 2.176015 4.663181 1.094031 6.233683 5.932154 6.195825 5.814266 4.396654 2.537273 6.057618 2.532374 0.000000 3.625010 2.065289 4.481306 3.829055 3.379947 8.839999 8.760906 9.849695 5.518929 4.824283 6.694055 5.434827 5.493000 7.163674 7.734943 6.624025 6.595831 7.616349 1.105788 2.181340 4.593145 5.246991 4.868231 8.163997 7.301232 0.000000 2.741512 2.128418 4.019068 2.332569 2.573915 8.371620 8.775176 9.919006 4.963491 3.892363 6.056433 4.153336 5.360764 6.238269 7.327653 5.421880 6.639811 7.508051 1.109149 2.174924 4.002037 3.711515 4.892748 7.255787 5.960957 1.801385 0.000000 5.220475 5.120101 4.718449 6.829926 6.763211 4.620937 2.679230 3.605859 3.459553 4.689881 3.981487 5.943514 2.152194 5.401191 3.557754 6.237093 1.094282 2.193629 6.479093 6.703715 7.216645 6.846982 2.476680 5.991059 7.313120 6.902383 7.177824 0.000000 4.716424 3.419677 6.046188 4.685456 2.127834 8.501695 8.980782 10.010256 5.827520 5.121112 6.584501 5.251197 6.223399 6.699568 7.633076 6.096319 7.226201 7.864334 2.167401 1.114405 2.771711 5.045578 6.002076 7.524249 6.537944 2.449752 2.591930 7.757031 0.000000 4.155278 2.635416 5.294298 4.740237 2.126714 7.121956 7.304954 8.308392 4.590171 4.274155 5.350590 4.759728 4.768584 5.758882 6.201273 5.504453 5.611813 6.257381 2.173439 1.111810 2.651387 4.931438 4.632220 6.579515 6.178363 2.596410 3.091297 6.091516 1.806852 0.000000 5.038330 4.849941 6.547452 5.068699 2.061995 6.071256 7.606540 8.555568 4.627173 4.064627 4.558225 3.429823 5.715455 3.991512 5.625348 3.392191 6.545064 6.515859 4.467837 3.352309 1.101247 3.540836 6.123238 4.484637 3.482503 5.424167 4.546432 7.460740 3.743743 3.646708 0.000000 5.706844 4.965639 7.220980 5.663093 2.135504 7.479422 8.641005 9.571718 5.795972 5.221653 5.975373 4.850376 6.609546 5.656194 6.950188 5.100678 7.440528 7.599244 4.157959 2.743175 1.110542 4.792134 6.817844 6.187894 5.246665 4.852052 4.367863 8.204998 2.617301 3.036910 1.804804 0.000000 5.114454 4.341846 6.453042 5.569262 2.134865 5.906047 6.885638 7.792268 4.480592 4.299499 4.562061 4.243828 5.180486 4.509669 5.346478 4.359346 5.830558 5.905591 4.059205 2.714178 1.110397 4.589180 5.541079 5.037553 4.794505 4.826321 4.567795 6.591078 3.181996 2.452630 1.803805 1.807892 0.000000 0.4499011 0.1819725 0.1670568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10463 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1383.88280435895 -1383.95162272999 -0.068818371045 -1383.75519910544 0.196423624558 -1380.81907483769 2.936124267746 -1380.81916283177 -0.000087994080 -1381.80674768740 -0.987584855628 -1381.98688951324 -0.180141825848 -1365.29462109066 16.692268422585 -1383.30867075848 -18.014049667820 -1383.66574261008 -0.357071851595 -1384.29991930569 -0.634176695618 -1384.14792477332 0.151994532377 -1384.48343165787 -0.335506884556 -1384.60664000370 -0.123208345824 -1384.60936247516 -0.002722471461 -1384.61094542940 -0.001582954238 -1384.61110588446 -0.000160455069 -1384.61112684578 -0.000020961311 -1384.61113106803 -0.000004222257 -1384.61113170297 -0.000000634936 -1384.61113181384 -0.000000110874 -1384.61113182617 -0.000000012329 -1384.61113182785 -0.000000001679 -1384.61113182805 -0.000000000199 -1384.61113182805 -0.000000000001 -1384.61113182806 -0.000000000007 -1384.61113183 26 1.381927274103e+03 -6.891618964776e+03 2.305171886316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91307245e-01 1.97107298e+00 -1.92139056e-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 16 8 8 8 8 8 7 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 -0.056337639 0.013843066 -0.072351226 -0.006069907 0.058420898 -0.057836838 -0.039827488 0.052394075 0.167323989 0.107745877 -0.134736316 -0.013984543 0.000008970 -0.027131403 -0.007019668 -0.012142632 -0.007570928 -0.010602552 0.191343243 -0.165399862 -0.012391759 -0.176809667 0.142615148 0.005411723 0.010482465 -0.005156721 0.002404445 -0.021809143 -0.015485352 -0.036809225 0.031467221 -0.023687583 0.001967176 0.013754823 -0.003868018 0.001319594 -0.017559863 0.047128870 0.014683032 -0.003749783 -0.010446668 -0.008782045 -0.070472918 -0.011860914 -0.041077564 -0.010910228 -0.002553060 -0.004581393 0.039286818 0.005473908 0.020844622 -0.019793875 0.048879297 0.022538491 0.028926326 0.006026265 0.009110775 -0.011297560 -0.004040074 0.005311059 0.002818061 0.003548592 -0.011514019 0.008445517 0.000639082 0.003835062 0.005019598 -0.004522621 0.003028779 -0.007732386 0.006643077 0.000272944 0.000061814 -0.004336283 -0.002482922 0.001536396 0.004490260 0.008688907 0.007565579 -0.003995956 0.000068804 0.000924766 0.004568849 0.003294404 0.008409848 0.004790943 0.009336693 -0.007286164 0.009515354 0.004132174 0.000180309 -0.003688108 -0.004123416 0.009561829 0.008617887 0.001444546 -0.005740206 0.010884298 -0.001460046 0.191343243 0.046725489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1384.73392829768 -1384.73394147634 -0.000013178670 -1384.73393894193 0.000002534412 -1384.73394177955 -0.000002837618 -1384.73394189828 -0.000000118728 -1384.73394191963 -0.000000021348 -1384.73394193016 -0.000000010537 -1384.73394193144 -0.000000001277 -1384.73394193169 -0.000000000246 -1384.73394193170 -0.000000000018 -1384.73394193172 -0.000000000013 -1384.73394193 11 1.379119115681e+03 -6.890682181189e+03 2.306933304126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.314493 -18.801897 -18.788700 -18.784560 -18.776327 -18.765103 -14.177689 -14.144010 -10.014021 -9.999097 -9.978466 -9.968927 -9.959409 -9.958055 -9.954170 -9.952792 -9.949418 -9.947207 -9.940870 -9.940451 -9.934056 -7.905302 -5.925322 -5.923306 -5.922550 -1.074100 -1.000004 -0.962585 -0.946919 -0.916233 -0.902359 -0.844083 -0.825931 -0.762390 -0.739619 -0.703917 -0.698838 -0.654254 -0.645833 -0.616919 -0.599928 -0.562892 -0.559003 -0.543999 -0.511458 -0.487669 -0.481669 -0.476647 -0.460932 -0.455621 -0.449205 -0.440653 -0.430332 -0.429410 -0.420194 -0.416832 -0.414054 -0.404051 -0.395088 -0.390476 -0.381099 -0.375442 -0.372402 -0.357079 -0.351612 -0.350322 -0.341755 -0.324697 -0.317486 -0.283230 -0.274780 -0.271845 -0.267455 -0.265109 -0.259717 -0.253111 -0.242067 -0.230021 -0.218365 -0.213263 -0.146312 -0.133154 -0.127369 -0.101344 -0.062830 -0.055933 -0.024718 -0.008409 0.005445 0.028447 0.037808 0.073209 0.077517 0.082114 0.096072 0.098886 0.102664 0.109455 0.116716 0.123163 0.129478 0.141026 0.145277 0.153354 0.155474 0.162328 0.174655 0.179198 0.185794 0.190696 0.192081 0.201203 0.203366 0.208397 0.224085 0.232288 0.239671 0.245243 0.247785 0.270194 0.283764 0.289858 0.295117 0.299389 0.300616 0.307826 0.311239 0.316516 0.320234 0.326704 0.330242 0.341319 0.346969 0.348009 0.353754 0.362644 0.369961 0.374423 0.376491 0.384865 0.391408 0.401702 0.410889 0.413893 0.422135 0.438550 0.449456 0.453144 0.455452 0.472332 0.480299 0.491638 0.495579 0.500240 0.533158 0.542236 0.554071 0.558136 0.580392 0.585341 0.596095 0.606460 0.611157 0.635244 0.647630 0.657333 0.681335 0.704455 0.720651 0.729285 0.740053 0.746047 0.763585 0.778544 0.787383 0.798364 0.806327 0.818682 0.821146 0.842637 0.862240 0.894376 0.896005 0.903738 0.911931 0.923665 0.936885 0.946573 0.954159 0.963077 0.990120 0.995351 1.001771 1.008087 1.026990 1.049237 1.064169 1.087952 1.095110 1.103523 1.126918 1.161899 1.173602 1.207050 1.214821 1.224515 1.260759 1.265133 1.316825 1.324526 1.407401 1.426899 1.448868 1.458158 1.684794 1.691158 1.715201 5.060979 5.078682 5.148254 7.405272 22.220346 22.443342 22.453543 22.517442 22.537997 22.543405 22.578077 22.590838 22.608221 22.676979 22.684456 22.725369 22.759795 31.231943 31.474941 41.395769 41.412377 41.487405 41.507007 41.543925 191.649202 121.098111 29.118722 29.118284 29.118307 29.118517 29.117267 22.039913 22.048048 15.954897 15.954110 15.952146 15.953482 15.957973 15.958833 15.954613 15.952661 15.953969 15.958848 15.954769 15.954405 15.953697 18.407636 17.469127 17.476225 17.477512 2.433154 2.577790 2.572454 2.475416 2.687365 2.864772 1.845055 1.652813 1.633615 1.818275 1.762958 1.686415 2.179369 1.876517 1.694258 1.622072 1.615007 1.677174 1.883253 1.437538 1.503317 1.614333 1.563767 1.603476 1.570060 1.671148 1.779239 1.971921 1.335034 1.623607 1.544575 2.054902 1.472427 1.155274 1.879600 1.679456 1.248230 1.628634 1.493986 1.457985 1.471886 1.647959 1.903322 1.208072 2.042759 2.258494 1.432290 2.016424 1.700765 2.215268 2.316854 2.287483 2.367112 2.153049 1.669508 2.293293 2.005536 3.109426 1.990663 2.330354 2.128887 2.080797 2.888103 2.709636 2.050488 1.783878 1.732364 1.872094 1.439975 1.544151 1.564907 1.324014 2.048028 1.255500 1.444286 1.832396 1.355356 1.408878 1.468691 1.414743 1.132695 1.497845 1.512639 1.283940 1.689130 1.570706 1.257789 1.490195 1.323509 1.458170 1.505192 1.568466 1.426098 1.797557 1.761297 1.713721 1.591098 1.790823 1.794819 1.947421 1.830154 1.769990 1.830659 1.850309 1.643079 1.619051 1.984325 1.705708 1.917723 1.517370 2.071934 1.753956 2.141133 1.739798 1.935669 1.854754 1.947908 2.168140 1.870000 2.457986 2.001117 2.483035 1.812312 1.924456 2.111546 2.306786 1.742065 2.317958 2.053714 2.454169 1.736078 2.689184 2.513923 2.492980 2.133634 3.010357 2.343126 2.663218 2.917623 2.524258 2.720007 3.028591 2.472839 2.446766 2.431043 2.478981 2.525818 2.652700 2.612162 2.712590 2.599488 2.545110 2.754628 2.787327 2.647015 2.591730 2.954787 3.053479 2.830123 2.851057 2.880919 2.773044 2.883253 2.927190 2.923766 2.967636 2.910532 2.995498 2.565529 2.964909 2.863010 2.891563 2.690060 2.830423 2.901815 2.597510 3.138170 3.042470 2.771589 3.153404 2.841973 3.612387 3.009190 3.721950 3.624563 3.190660 4.450497 3.187473 4.171299 5.196187 5.048952 5.118472 13.867050 13.807893 13.875820 29.760559 57.413591 57.405635 57.406563 57.396215 57.402017 57.408823 57.405591 57.381667 57.398278 57.400387 57.403827 57.390909 57.381555 80.076407 80.059320 105.855260 105.855211 105.847390 105.846361 105.842796 495.436638 1.379119115681D+03 PT10678.100S Wed Sep 6 06:37:44 2017 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 S O O O O O N 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 1.096597 -0.437625 -0.533172 -0.536701 -0.242716 -0.286335 0.017762 0.087734 0.519113 -0.293451 0.260597 -0.266974 -0.405403 -0.367213 -0.085837 -0.217292 -0.449293 0.246940 -0.244626 -0.238414 -0.507890 0.297413 0.282064 0.293111 0.251945 0.221202 0.248367 0.253552 0.193804 0.199626 0.241142 0.199243 0.202729 0.00000 -18.76510 -14.17769 -14.14401 -10.01402 -9.99910 -9.97847 -9.96893 -9.95941 -9.95805 -9.95417 -9.95279 -9.94942 -9.94721 -9.94087 -9.94045 -9.93406 -7.90530 -5.92532 -5.92331 -5.92255 -1.07410 -1.00000 -0.96258 -0.94692 -0.91623 -0.90236 -0.84408 -0.82593 -0.76239 -0.73962 -0.70392 -0.69884 -0.65425 -0.64583 -0.61692 -0.59993 -0.56289 -0.55900 -0.54400 -0.51146 -0.48767 -0.48167 -0.47665 -0.46093 -0.45562 -0.44920 -0.44065 -0.43033 -0.42941 -0.42019 -0.41683 -0.41405 -0.40405 -0.39509 -0.39048 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74108 1.22729 0.97887 1.00389 1.15040 0.60594 1.79678 1.79582 1.79698 0.20879 0.20990 0.20853 0.69978 0.67312 0.70596 0.37837 0.47032 0.37311 1.13271 0.85904 0.96804 0.94868 1.06217 0.95279 1.28669 0.31847 0.37211 0.48360 1.13288 0.85885 0.98382 1.01776 1.12393 1.19353 0.93909 0.43777 0.47370 0.33301 1.13287 0.85886 0.98299 1.01668 0.99203 1.03394 1.23246 0.37190 0.40363 0.49007 1.13239 0.85941 0.94400 0.91378 1.31035 1.12142 0.97824 0.45231 0.38404 0.18900 1.13254 0.85915 0.97476 0.87020 1.15208 1.12997 1.08294 0.33977 0.39224 0.27894 1.15950 0.83055 0.89323 0.54480 1.03024 1.00213 0.96988 0.03123 0.24505 0.30466 1.16065 0.82936 0.97503 0.86707 0.95972 0.91274 0.73915 0.15881 0.20150 0.15958 1.17436 0.81373 0.75620 0.48033 0.87328 0.82635 0.90247 -0.23116 0.06385 -0.17112 1.17443 0.81370 0.74431 0.66564 0.85320 0.89128 0.82376 0.00845 0.19740 0.06367 1.17433 0.81377 0.75025 0.49486 0.86983 0.84374 0.89654 -0.07261 0.13783 -0.14096 1.17441 0.81399 0.76118 0.55328 0.92711 0.80555 0.87309 0.16607 0.18038 -0.01902 1.17431 0.81403 0.74900 0.56051 0.90073 0.81946 0.91185 0.14829 0.14119 0.12886 1.17441 0.81397 0.75918 0.56434 0.89750 0.79098 0.91441 0.14056 0.15623 0.16696 1.17452 0.81374 0.78312 0.35255 0.86799 0.79920 0.83815 0.17963 0.21793 0.13444 1.17439 0.81413 0.75357 0.54482 0.88210 0.83097 0.90020 0.03046 0.19579 0.12368 1.17437 0.81405 0.75243 0.56240 0.88819 0.84740 0.88097 0.14117 0.21516 0.12482 1.17422 0.81411 0.75273 0.35793 0.80370 0.88402 0.94648 0.03137 0.13099 -0.12621 1.17439 0.81415 0.74696 0.63423 0.73682 0.96946 0.89002 0.05561 0.17409 0.11726 1.17443 0.81422 0.75007 0.58317 0.92884 0.83796 0.82030 0.17778 0.10314 0.01895 1.17437 0.81434 0.74883 0.66215 0.94675 0.93312 0.74898 0.18921 0.19483 0.07850 0.50449 0.19276 0.50650 0.19983 0.50856 0.19678 0.51332 0.23435 0.50905 0.26502 0.50112 0.23414 0.51067 0.23117 0.51064 0.29798 0.51086 0.28339 0.51405 0.25167 0.51239 0.27906 0.51182 0.27988 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 S O O O O O N 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 0.975057 -0.384298 -0.494337 -0.515433 -0.284933 -0.212595 -0.011270 0.036383 0.511733 -0.235842 0.232426 -0.236033 -0.348229 -0.378536 -0.161255 -0.250098 -0.400948 0.230668 -0.312997 -0.208870 -0.491092 0.302747 0.293672 0.294665 0.252328 0.225931 0.264733 0.258151 0.191388 0.205748 0.234277 0.208553 0.208305 0.00000 5.86201180e-01 1.39620571e+00 -1.10541214e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4900 3.5488 -2.8097 4.7653 -129.2734 -125.0792 -136.4832 10.4404 -20.1171 11.9217 1.0052 5.1994 -6.2046 10.4404 -20.1171 11.9217 -29.1547 -4.0520 -114.3632 -41.5601 47.8356 13.0153 -36.3825 9.2778 -38.8354 -1.8213 -5682.8340 -1398.2023 -2064.6175 690.2856 -455.7171 406.6251 86.8353 -454.9468 142.5102 -1183.3099 -1293.9889 -539.4719 91.0683 -168.3698 151.3846 0 -1384.7339419 6.987E-9 4.53E-5 0.7473504,3.8656159,-4.6129663,7.7622136,-14.9565802,8.8634982 C01 [X(C13H12N2O5S1)] 0.5862012 1.3962057 -1.1054121 @ -0.000079973 0.000093459 -0.000010296 -0.000004186 -0.000049202 -0.000003524 0.000091539 0.000013917 0.000000425 0.000039084 -0.000079604 0.000000400 0.000062790 -0.000002330 -0.000046779 -0.000028179 0.000014571 -0.000046462 -0.000095544 0.000032532 -0.000013216 0.000099269 -0.000035056 0.000033966 -0.000001710 0.000032481 0.000024793 0.000009351 0.000002085 -0.000060674 -0.000057519 0.000026220 -0.000025455 0.000052956 -0.000006719 0.000007457 0.000007723 -0.000013943 0.000009243 0.000015599 -0.000001079 -0.000003628 0.000025811 0.000006298 0.000065463 -0.000033893 0.000014120 -0.000003460 -0.000032741 0.000019331 0.000001572 0.000052741 -0.000022706 0.000013417 -0.000254240 -0.000004334 -0.000084349 -0.000009981 -0.000106398 0.000072552 -0.000009322 -0.000000020 0.000018807 -0.000007698 0.000000620 -0.000006693 0.000022408 -0.000005422 0.000008259 -0.000012441 0.000014810 -0.000000908 -0.000008387 -0.000000376 -0.000009687 0.000089711 0.000007562 -0.000012191 0.000089230 -0.000010322 0.000035693 0.000014910 -0.000001363 0.000013538 0.000008079 -0.000003932 0.000029460 -0.000017041 0.000031727 0.000010503 -0.000027476 0.000008248 -0.000000258 0.000005958 0.000000555 -0.000017475 -0.000006830 0.000024271 -0.000000491 296.2144999999998 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170641 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2144999999998 0 1 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22584.inp" -scrdir="/scratch/" chk=000170641-Freq.chk nprocshared=4 mem=7GB #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 000170641 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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| 0.000242 0.000059 0.068810 0.017623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.826889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.8957931028 242 564 242 80 80 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 33 33 33 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 0 296.2144999999998 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895706 0.000000 1.615134 2.759318 0.000000 1.623140 2.860658 2.816238 0.000000 3.577757 3.004557 5.107328 3.634796 0.000000 6.599030 7.043475 6.962380 7.696548 6.735546 0.000000 6.846056 6.949467 6.703203 8.304428 7.635001 2.762039 0.000000 8.020784 8.083002 7.842571 9.477998 8.701104 3.333593 1.175387 0.000000 2.893121 3.542967 3.360951 4.175791 4.158836 3.731148 4.189345 5.350159 0.000000 1.892851 2.970740 2.896126 2.854160 3.355063 4.852950 5.609659 6.766454 1.422858 0.000000 4.199057 4.829047 4.743916 5.265226 4.732799 2.433656 3.706906 4.760613 1.442288 2.419339 0.000000 2.777699 3.902511 4.003456 2.991067 3.235509 5.105030 6.457021 7.560904 2.499319 1.397326 2.839229 0.000000 3.242037 3.497769 3.137426 4.798237 4.939840 4.230579 3.674250 4.836802 1.453453 2.543833 2.513191 3.841120 0.000000 4.667088 5.463478 5.493620 5.341466 4.652065 2.853171 4.878616 5.818216 2.489210 2.777404 1.419739 2.440320 3.815623 0.000000 5.450613 5.874464 5.744233 6.660835 5.926784 1.273607 2.396678 3.346712 2.557666 3.811000 1.488227 4.325905 2.957298 2.487480 0.000000 4.118377 5.093912 5.203372 4.395556 3.975337 4.257633 6.139188 7.139892 2.884321 2.417691 2.458876 1.417763 4.337551 1.404544 3.793496 0.000000 4.616484 4.702504 4.362871 6.173494 6.003395 3.746391 2.429802 3.551985 2.459840 3.784032 2.887385 4.958991 1.376662 4.307032 2.583293 5.164539 0.000000 5.539690 5.740953 5.502017 6.973861 6.431534 2.431518 1.339678 2.506587 2.849855 4.270836 2.498323 5.156487 2.448638 3.800777 1.493465 4.957164 1.444834 0.000000 2.835660 1.476340 3.989006 3.035738 2.410676 7.960995 8.134389 9.249995 4.640333 3.837416 5.756977 4.352903 4.838632 6.126040 6.888632 5.532185 6.017844 6.927658 0.000000 3.762614 2.473830 5.088445 3.988891 1.463346 7.527763 7.951646 9.008704 4.729747 4.077372 5.545463 4.356266 5.114640 5.765331 6.602299 5.243966 6.142626 6.803905 1.524034 0.000000 4.853468 4.266218 6.341072 4.989542 1.462309 6.465651 7.632679 8.596940 4.700114 4.179584 4.872265 3.866709 5.565397 4.605711 5.883748 4.112750 6.406043 6.550415 3.741834 2.433656 0.000000 2.829261 4.012407 4.195834 2.420361 3.160450 6.180664 7.528031 8.641989 3.473164 2.160577 3.932801 1.094117 4.703921 3.443873 5.419728 2.201006 5.913926 6.215871 4.176698 4.293980 3.965244 0.000000 2.790793 2.906813 2.376033 4.413002 4.989365 5.322622 4.564440 5.690830 2.207629 2.805103 3.496701 4.199939 1.092143 4.692752 4.049302 4.979476 2.139445 3.439919 4.357681 4.920507 5.840289 4.876519 0.000000 5.761593 6.507463 6.551307 6.396960 5.486498 2.474781 4.965868 5.741531 3.461549 3.871513 2.156360 3.443574 4.668462 1.094560 2.637895 2.184847 4.917332 4.112691 7.128441 6.641548 5.202829 4.368994 5.625424 0.000000 4.954116 5.947157 6.113355 4.934300 4.426957 4.910318 7.051010 7.991007 3.978336 3.411025 3.451775 2.177982 5.431579 2.176015 4.663181 1.094031 6.233682 5.932153 6.195825 5.814266 4.396655 2.537273 6.057618 2.532374 0.000000 3.625009 2.065289 4.481306 3.829055 3.379947 8.839999 8.760906 9.849695 5.518930 4.824283 6.694056 5.434827 5.493000 7.163674 7.734943 6.624025 6.595830 7.616348 1.105788 2.181340 4.593146 5.246992 4.868231 8.163998 7.301233 0.000000 2.741512 2.128418 4.019068 2.332570 2.573914 8.371620 8.775176 9.919005 4.963491 3.892363 6.056433 4.153336 5.360764 6.238269 7.327653 5.421879 6.639810 7.508051 1.109149 2.174924 4.002037 3.711515 4.892747 7.255787 5.960957 1.801385 0.000000 5.220475 5.120100 4.718448 6.829926 6.763211 4.620937 2.679230 3.605859 3.459553 4.689881 3.981487 5.943514 2.152193 5.401190 3.557754 6.237092 1.094282 2.193628 6.479093 6.703715 7.216644 6.846982 2.476679 5.991059 7.313119 6.902382 7.177823 0.000000 4.716424 3.419677 6.046188 4.685457 2.127834 8.501694 8.980783 10.010257 5.827520 5.121113 6.584501 5.251198 6.223400 6.699568 7.633076 6.096319 7.226201 7.864333 2.167402 1.114405 2.771712 5.045578 6.002076 7.524249 6.537945 2.449752 2.591930 7.757031 0.000000 4.155278 2.635415 5.294298 4.740237 2.126714 7.121956 7.304954 8.308392 4.590171 4.274155 5.350590 4.759728 4.768584 5.758882 6.201273 5.504452 5.611812 6.257381 2.173439 1.111810 2.651387 4.931438 4.632220 6.579516 6.178364 2.596410 3.091296 6.091516 1.806852 0.000000 5.038330 4.849940 6.547452 5.068699 2.061996 6.071256 7.606541 8.555568 4.627173 4.064628 4.558225 3.429823 5.715455 3.991512 5.625349 3.392192 6.545064 6.515859 4.467837 3.352308 1.101246 3.540836 6.123238 4.484638 3.482504 5.424167 4.546431 7.460739 3.743743 3.646708 0.000000 5.706844 4.965639 7.220981 5.663093 2.135504 7.479422 8.641005 9.571717 5.795972 5.221654 5.975373 4.850376 6.609546 5.656194 6.950188 5.100678 7.440528 7.599243 4.157959 2.743174 1.110542 4.792135 6.817844 6.187894 5.246666 4.852052 4.367863 8.204997 2.617300 3.036910 1.804804 0.000000 5.114454 4.341846 6.453042 5.569263 2.134865 5.906047 6.885638 7.792268 4.480592 4.299500 4.562061 4.243828 5.180486 4.509669 5.346478 4.359346 5.830557 5.905591 4.059205 2.714178 1.110397 4.589180 5.541079 5.037553 4.794505 4.826321 4.567794 6.591078 3.181996 2.452631 1.803805 1.807892 0.000000 C13H12N2O5S 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 0 296.2144999999998 AuxInfo=1/0/N:21,16,14,12,13,17,20,19,9,11,18,10,15,8,7,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.1,17.1,18.1/rA:33SOO1O1OO1N2N1C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s1s9;s9;s10;s9;s11;s6s11;s12s14;s13;s7s15s17;s2;s5s19;s5;s12;s13;s14;s16;s19;s19;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4499010 0.1819725 0.1670568 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= 11935 NPrTT= 61202 LenC2= 10463 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1383.98489747614 -1382.60334925605 1.381548220089 -1383.91991068599 -1.316561429941 -1380.18318925022 3.736721435771 -1384.61163715829 -4.428447908073 -1384.52181620604 0.089820952254 -1384.57692201428 -0.055105808245 -1384.72864556622 -0.151723551936 -1384.72991766683 -0.001272100608 -1384.73349048700 -0.003572820175 -1384.73387913141 -0.000388644407 -1384.73389592857 -0.000016797158 -1384.73391455735 -0.000018628781 -1384.73391736972 -0.000002812372 -1384.73390809901 0.000009270707 -1384.73390832587 -0.000000226860 -1384.73390819762 0.000000128252 -1384.73390862701 -0.000000429384 -1384.73390870515 -0.000000078145 -1384.73390871048 -0.000000005334 -1384.73390871131 -0.000000000826 -1384.73390871158 -0.000000000274 -1384.73390871164 -0.000000000052 -1384.73390871162 0.000000000020 -1384.73390871 24 1.379119328511e+03 -6.890682658101e+03 2.306933627775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467194. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.26D+03 2.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.37D+02 7.86D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.26D+00 2.92D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.09D-03 7.89D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.81D-06 9.66D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.98D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.307 6.108 190.019 -36.102 -32.051 154.779 738.055 64.341 452.819 -176.550 -124.031 364.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3018.500S Wed Sep 6 06:50:30 2017 -88.31448 -18.80188 -18.78870 -18.78455 -18.77634 -18.76510 -14.17769 -14.14401 -10.01402 -9.99909 -9.97845 -9.96892 -9.95941 -9.95806 -9.95417 -9.95279 -9.94941 -9.94722 -9.94087 -9.94045 -9.93406 -7.90530 -5.92532 -5.92330 -5.92254 -1.07410 -1.00000 -0.96258 -0.94692 -0.91623 -0.90236 -0.84408 -0.82593 -0.76239 -0.73962 -0.70391 -0.69884 -0.65425 -0.64583 -0.61692 -0.59993 -0.56289 -0.55900 -0.54400 -0.51146 -0.48767 -0.48167 -0.47664 -0.46093 -0.45562 -0.44920 -0.44065 -0.43033 -0.42941 -0.42019 -0.41683 -0.41405 -0.40405 -0.39508 -0.39048 -0.38110 -0.37544 -0.37240 -0.35708 -0.35161 -0.35032 -0.34175 -0.32469 -0.31748 -0.28324 -0.27478 -0.27184 -0.26745 -0.26510 -0.25971 -0.25311 -0.24206 -0.23002 -0.21837 -0.21326 -0.14631 -0.13315 -0.12736 -0.10134 -0.06282 -0.05593 -0.02472 -0.00841 0.00545 0.02845 0.03780 0.07321 0.07752 0.08211 0.09607 0.09888 0.10265 0.10946 0.11671 0.12317 0.12948 0.14103 0.14530 0.15335 0.15548 0.16237 0.17465 0.17919 0.18580 0.19070 0.19208 0.20121 0.20336 0.20843 0.22410 0.23229 0.23968 0.24526 0.24780 0.27020 0.28377 0.28988 0.29514 0.29943 0.30063 0.30781 0.31125 0.31650 0.32024 0.32670 0.33024 0.34130 0.34697 0.34802 0.35375 0.36262 0.36999 0.37443 0.37647 0.38490 0.39144 0.40174 0.41090 0.41390 0.42215 0.43857 0.44946 0.45317 0.45542 0.47235 0.48030 0.49166 0.49559 0.50027 0.53319 0.54227 0.55409 0.55816 0.58040 0.58535 0.59612 0.60646 0.61117 0.63527 0.64764 0.65736 0.68135 0.70448 0.72067 0.72930 0.74008 0.74607 0.76361 0.77857 0.78740 0.79835 0.80635 0.81869 0.82118 0.84266 0.86226 0.89437 0.89604 0.90376 0.91195 0.92367 0.93690 0.94657 0.95417 0.96309 0.99011 0.99535 1.00180 1.00807 1.02699 1.04924 1.06415 1.08796 1.09511 1.10352 1.12692 1.16187 1.17361 1.20706 1.21481 1.22452 1.26081 1.26514 1.31683 1.32452 1.40747 1.42691 1.44887 1.45818 1.68480 1.69116 1.71520 5.06099 5.07867 5.14827 7.40529 22.22035 22.44334 22.45354 22.51744 22.53800 22.54341 22.57808 22.59084 22.60823 22.67699 22.68446 22.72537 22.75980 31.23195 31.47494 41.39578 41.41238 41.48741 41.50700 41.54393 191.64921 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 S O O O O O N 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 0.975001 -0.384275 -0.494342 -0.515436 -0.284907 -0.212568 -0.011249 0.036363 0.512107 -0.235768 0.232531 -0.236201 -0.348251 -0.378577 -0.161394 -0.250134 -0.400946 0.230610 -0.313224 -0.208884 -0.491061 0.302819 0.293608 0.294682 0.252317 0.225961 0.264792 0.258131 0.191388 0.205737 0.234260 0.208582 0.208328 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 S O O O O O N N C C C C C C C C C C C C C 0.975001 -0.384275 -0.494342 -0.515436 -0.284907 -0.212568 -0.011249 0.036363 0.512107 -0.235768 0.232531 0.066619 -0.054643 -0.083896 -0.161394 0.002183 -0.142815 0.230610 0.177529 0.188241 0.160108 0.00000 1.65831859e-01 1.16633014e+00 1.45868943e+00 3.10306592e+02 6.10773556e+00 1.90018931e+02 -3.61023412e+01 -3.20512357e+01 1.54779443e+02 -10.5079 -4.6408 -0.0012 -0.0008 0.0010 4.6682 15.1939 33.4161 40.1168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3624 33.2258 40.0944 53.5748 70.0607 84.4476 95.1025 98.5546 123.9714 145.4922 173.3928 200.0558 207.5539 216.4123 225.7604 231.1126 259.7575 262.8739 276.1367 324.4869 347.2388 383.8325 394.7881 427.4159 435.8078 444.0720 457.2824 488.6288 495.2939 522.5809 538.3102 560.6789 575.2382 628.7519 680.3374 685.4011 746.2885 777.4671 789.7218 800.3388 824.8623 838.3004 844.9418 853.4220 934.6901 951.4301 959.8555 963.0968 972.2527 1001.6286 1008.9665 1062.8647 1068.0582 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