Gaussian 09 GINC-KIMIK2073 CBGUSER 000137307 EM64L-G09RevD.01 12-Jul-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 340.26859999999976 0 1 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23751.inp" -scrdir="/scratch/" chk=000137307.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137307 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 32 16 16 16 16 14 14 12 12 12 12 12 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 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 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 2 2 0 0 0 0 0 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 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 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 9 11 20 23 23 25 37 25 8 9 12 9 10 11 14 12 13 15 26 16 18 17 27 19 28 20 29 19 30 21 31 32 22 22 33 34 24 25 35 36 1.7364 1.7988 1.3611 1.4052 1.2243 1.3581 0.9809 1.2234 1.3872 1.3622 1.3583 1.3055 1.384 1.4044 1.3807 1.3858 1.4306 1.3835 1.0818 1.3976 1.3976 1.396 1.0837 1.3999 1.0847 1.395 1.0878 1.4083 1.087 1.3947 1.0876 1.0871 1.3949 1.3948 1.0861 1.0866 1.5068 1.5059 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 9 20 25 8 8 9 9 6 6 11 1 1 6 7 7 12 1 1 8 6 6 10 10 10 16 8 8 17 11 11 19 13 13 20 14 14 19 13 13 21 15 15 17 2 2 16 18 18 22 20 20 21 2 2 3 23 23 23 25 25 35 4 4 5 1 2 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 23 37 9 12 12 10 11 14 14 6 7 7 12 13 13 8 15 15 10 26 26 16 18 18 17 27 27 19 28 28 20 29 29 19 30 30 21 31 31 17 32 32 16 22 22 22 33 33 21 34 34 3 24 24 25 35 36 35 36 36 5 24 24 88.6581 114.1496 111.8867 116.1744 135.8192 108.0064 103.0972 110.0187 126.8869 123.0944 112.782 134.051 113.1669 112.0888 123.635 124.2762 112.3669 127.7309 119.9023 103.6406 122.9923 133.3656 120.2008 120.176 119.6232 116.8653 122.5121 120.6226 118.1361 121.5964 120.2675 120.1857 121.393 118.4163 120.9257 119.6847 119.3895 120.1881 121.1379 118.6736 121.0762 119.5582 119.3656 120.0256 119.9803 119.9942 120.004 120.0142 119.9817 120.0049 120.3797 119.6155 125.5429 110.4701 123.9862 114.5035 107.9671 107.833 108.0738 107.8685 110.6006 123.2082 111.5969 125.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 9 9 23 23 20 20 37 37 9 9 12 12 8 8 12 12 8 8 9 9 10 10 9 9 6 6 14 14 6 6 11 11 7 7 13 13 7 7 12 12 1 1 8 8 10 10 18 18 10 10 16 16 8 8 27 27 11 11 28 28 13 13 29 29 14 14 30 30 13 13 31 31 2 2 16 16 18 18 33 33 2 2 2 3 3 3 23 23 35 35 36 36 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 9 9 11 11 20 20 23 23 25 25 8 8 8 8 9 9 9 9 12 12 12 12 9 9 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 6 7 8 15 16 22 3 24 5 24 11 14 11 14 1 7 1 7 10 26 10 26 1 6 12 13 1 15 1 15 17 27 17 27 6 26 6 26 16 18 16 18 19 28 19 28 20 29 20 29 21 31 21 31 19 30 19 30 17 32 17 32 2 22 2 22 15 32 15 32 22 33 22 33 21 34 21 34 20 34 20 34 25 35 36 25 35 36 4 5 4 5 4 5 -0.0074 179.8734 0.003 -179.9926 -90.0389 90.0067 -0.3311 -179.9973 0.2226 179.6273 -0.008 179.9672 179.9937 -0.031 0.0106 -179.8962 -179.9907 0.1025 179.9177 -0.4735 -0.0807 179.5282 -179.9534 -0.0729 0.0188 -179.9714 0.002 179.998 -179.9744 0.0216 -179.9687 0.0039 0.0035 179.9762 0.0396 -179.5091 -179.9702 0.4811 -149.9874 29.9917 30.0235 -149.9973 179.974 -0.015 -0.0213 179.9897 179.9743 0.8028 -0.005 -179.1765 -179.9709 0.2618 0.0084 -179.7589 -0.0281 179.9868 179.9987 0.0136 -0.0029 -179.9944 179.9863 -0.0052 -179.9639 -0.0096 -0.768 179.1863 0.0285 -179.9799 -179.9863 0.0052 0.0028 -179.9531 179.7757 -0.1801 179.9751 -0.0141 0.0207 -179.9684 -0.0174 179.9719 179.9385 -0.0722 177.0899 -62.4967 57.0335 -2.5826 117.8309 -122.639 -177.7998 1.5907 61.8459 -118.7635 -57.7632 121.6274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 15931 NPrTT= 82370 LenC2= 12270 LenP2D= 38175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.46D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00232 0.00364 0.00534 0.01549 0.01702 0.01838 0.01877 0.01984 0.01994 0.02027 0.02034 0.02062 0.02073 0.02099 0.02125 0.02145 0.02153 0.02158 0.02169 0.02171 0.02192 0.02208 0.02230 0.02234 0.02252 0.02298 0.02432 0.02763 0.03756 0.04413 0.04626 0.05741 0.06922 0.09911 0.14286 0.14699 0.15709 0.15881 0.15999 0.16000 0.16001 0.16004 0.16019 0.16050 0.16277 0.19370 0.21607 0.21997 0.22018 0.22616 0.23032 0.23792 0.24000 0.24477 0.24721 0.24889 0.24918 0.25038 0.25096 0.25564 0.25742 0.26086 0.28151 0.28551 0.29120 0.32828 0.34170 0.34515 0.34835 0.35104 0.35154 0.35169 0.35238 0.35267 0.35434 0.35549 0.35785 0.36380 0.37514 0.38746 0.41632 0.41831 0.42188 0.42422 0.42813 0.44017 0.45050 0.45687 0.46114 0.46225 0.46475 0.46637 0.47041 0.47331 0.47733 0.49266 0.49538 0.51132 0.52199 0.52533 0.64454 0.74657 0.93644 0.93960 RFO step: Lambda=-4.38734583D-08. 1 2 0.00088773 0.00000075 0.00000060 0.00000002 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 R36 R37 R38 R39 R40 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 A60 A61 A62 A63 A64 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.41482 3.47430 2.71299 2.63893 2.35765 2.64725 1.88193 2.35355 2.66197 2.66170 2.64721 2.51064 2.69276 2.69611 2.66305 2.65742 2.77954 2.65430 2.05088 2.68781 2.68301 2.66806 2.06822 2.67507 2.06771 2.66096 2.05986 2.67864 2.06875 2.66576 2.06646 2.06855 2.66891 2.66517 2.06919 2.06660 2.87585 2.88025 2.08413 2.08507 1.53988 2.19109 1.90888 2.01860 2.40719 1.85740 1.82397 1.94276 2.23339 2.10703 1.95621 2.35544 1.97154 1.92816 2.10677 2.24826 1.96732 2.20714 2.10872 1.84371 2.13948 2.29999 2.10482 2.08760 2.09076 2.06606 2.10681 2.11032 2.06694 2.11222 2.10402 2.07295 2.11575 2.09448 2.10998 2.08355 2.08965 2.09732 2.06658 2.11928 2.10763 2.08368 2.09187 2.18093 1.97247 2.12978 2.10489 2.09308 2.08522 2.07066 2.08296 2.12955 2.20378 1.89430 2.18503 1.95826 1.93232 1.89770 1.89539 1.89048 1.88800 2.14558 1.91322 2.22409 -0.00089 3.14032 0.00008 -3.14070 -0.03607 3.10955 -0.05900 3.09460 -0.01086 3.10605 -0.00149 3.13926 -3.14106 -0.00031 0.00156 -3.13974 -3.14145 0.00044 3.13929 0.00068 -0.00040 -3.13901 -3.14149 -0.00028 0.00002 3.13973 0.00075 3.14158 -3.14007 0.00076 -3.14110 -0.00021 -0.00042 3.14046 0.00025 3.13847 -3.13928 -0.00105 3.12480 -0.01738 -0.01904 3.12196 3.14014 -0.00112 -0.00058 3.14134 3.13812 -0.00648 -0.00288 3.13570 -3.13788 0.00209 0.00313 -3.14009 -0.00008 3.14136 -3.14096 0.00048 0.00008 -3.14127 3.14134 0.00000 -3.13651 0.00072 0.00806 -3.13791 0.00025 -3.14159 -3.14119 0.00016 -0.00117 3.13844 -3.14109 -0.00148 3.13893 0.00198 0.00122 -3.13572 -0.00099 3.13582 -3.14061 -0.00380 -1.28015 0.84052 2.91235 1.87328 -2.28923 -0.21740 2.93500 -0.23268 0.79331 -2.37438 -1.25329 1.86221 0.00001 0.00000 -0.00004 0.00005 -0.00003 0.00004 -0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00011 -0.00008 -0.00002 -0.00001 -0.00007 0.00005 0.00000 -0.00095 -0.00101 -0.00123 -0.00078 -0.00083 -0.00105 0.00188 0.00206 0.00196 0.00213 0.00229 0.00247 3.41484 3.47431 2.71289 2.63904 2.35762 2.64735 1.88192 2.35351 2.66197 2.66170 2.64721 2.51062 2.69277 2.69611 2.66305 2.65742 2.77954 2.65430 2.05089 2.68781 2.68301 2.66806 2.06822 2.67507 2.06771 2.66099 2.05986 2.67864 2.06875 2.66577 2.06646 2.06855 2.66894 2.66515 2.06919 2.06660 2.87582 2.88022 2.08414 2.08509 1.53989 2.19114 1.90888 2.01861 2.40718 1.85740 1.82395 1.94277 2.23339 2.10703 1.95620 2.35544 1.97155 1.92817 2.10676 2.24825 1.96732 2.20714 2.10872 1.84370 2.13949 2.29999 2.10481 2.08760 2.09078 2.06606 2.10680 2.11032 2.06694 2.11222 2.10403 2.07297 2.11574 2.09448 2.10998 2.08355 2.08965 2.09731 2.06660 2.11927 2.10763 2.08368 2.09187 2.18095 1.97250 2.12974 2.10488 2.09308 2.08522 2.07069 2.08294 2.12954 2.20370 1.89431 2.18511 1.95854 1.93218 1.89790 1.89528 1.89045 1.88778 2.14557 1.91306 2.22426 -0.00085 3.14045 0.00010 -3.14068 -0.03448 3.11100 -0.05918 3.09459 -0.01080 3.10628 -0.00138 3.13931 -3.14135 -0.00066 0.00147 -3.13990 -3.14125 0.00056 3.13961 0.00120 -0.00046 -3.13887 3.14149 -0.00039 0.00008 3.13978 0.00067 3.14150 -3.14009 0.00074 -3.14103 -0.00015 -0.00042 3.14046 0.00025 3.13824 -3.13925 -0.00126 3.12490 -0.01729 -0.01897 3.12203 3.14017 -0.00112 -0.00055 3.14134 3.13805 -0.00638 -0.00295 3.13580 -3.13789 0.00210 0.00311 -3.14008 -0.00006 3.14137 -3.14094 0.00049 0.00007 -3.14129 3.14136 0.00000 -3.13654 0.00083 0.00786 -3.13795 0.00024 -3.14158 -3.14119 0.00017 -0.00111 3.13843 -3.14105 -0.00151 3.13898 0.00209 0.00115 -3.13574 -0.00101 3.13575 -3.14056 -0.00380 -1.28110 0.83952 2.91112 1.87250 -2.29006 -0.21845 2.93689 -0.23062 0.79526 -2.37225 -1.25100 1.86467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.005585 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 9 11 20 23 23 25 37 25 8 9 12 9 10 11 14 12 13 15 26 16 18 17 27 19 28 20 29 19 30 21 31 32 22 22 33 34 24 25 35 36 1.807 1.8385 1.4357 1.3965 1.2476 1.4009 0.9959 1.2454 1.4087 1.4085 1.4008 1.3286 1.4249 1.4267 1.4092 1.4062 1.4709 1.4046 1.0853 1.4223 1.4198 1.4119 1.0945 1.4156 1.0942 1.4081 1.09 1.4175 1.0947 1.4107 1.0935 1.0946 1.4123 1.4103 1.095 1.0936 1.5218 1.5242 1.1029 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A60 A61 A62 A63 A64 9 20 25 8 8 9 9 6 6 11 1 1 6 7 7 12 1 1 8 6 6 10 10 10 16 8 8 17 11 11 19 13 13 20 14 14 19 13 13 21 15 15 17 2 2 16 18 18 22 20 20 21 2 2 3 23 23 23 25 25 35 4 4 5 1 2 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 23 37 9 12 12 10 11 14 14 6 7 7 12 13 13 8 15 15 10 26 26 16 18 18 17 27 27 19 28 28 20 29 29 19 30 30 21 31 31 17 32 32 16 22 22 22 33 33 21 34 34 3 24 24 25 35 36 35 36 36 5 24 24 88.2289 125.5404 109.3708 115.6571 137.9217 106.4212 104.5059 111.3122 127.9637 120.7241 112.0825 134.9569 112.9607 110.4753 120.7088 128.8159 112.7193 126.46 120.8207 105.637 122.583 131.7797 120.5975 119.6105 119.7919 118.3767 120.7111 120.9122 118.4269 121.0214 120.5517 118.7713 121.2238 120.0046 120.8932 119.3789 119.7279 120.1677 118.4065 121.4258 120.7585 119.3862 119.8554 124.958 113.0141 122.0275 120.6011 119.9245 119.4743 118.6402 119.3451 122.0142 126.2675 108.5356 125.193 112.1999 110.7138 108.7304 108.598 108.3165 108.1743 122.9324 109.6193 127.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 9 9 23 23 20 20 37 37 9 9 12 12 8 8 12 12 8 8 9 9 10 10 9 9 6 6 14 14 6 6 11 11 7 7 13 13 7 7 12 12 1 1 8 8 10 10 18 18 10 10 16 16 8 8 27 27 11 11 28 28 13 13 29 29 14 14 30 30 13 13 31 31 2 2 16 16 18 18 33 33 2 2 2 3 3 3 23 23 35 35 36 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 9 9 11 11 20 20 23 23 25 25 8 8 8 8 9 9 9 9 12 12 12 12 9 9 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 6 7 8 15 16 22 3 24 5 24 11 14 11 14 1 7 1 7 10 26 10 26 1 6 12 13 1 15 1 15 17 27 17 27 6 26 6 26 16 18 16 18 19 28 19 28 20 29 20 29 21 31 21 31 19 30 19 30 17 32 17 32 2 22 2 22 15 32 15 32 22 33 22 33 21 34 21 34 20 34 20 34 25 35 36 25 35 36 4 5 4 5 4 -0.0508 179.927 0.0045 -179.949 -2.0667 178.1639 -3.3805 177.3072 -0.6221 177.9634 -0.0852 179.8663 -179.9693 -0.0179 0.0893 -179.8936 -179.9916 0.0255 179.8683 0.0392 -0.0228 -179.852 180.0062 -0.0162 0.0009 179.8934 0.0428 179.9992 -179.9127 0.0437 -179.9715 -0.0121 -0.0241 179.9353 0.0142 179.8211 -179.8672 -0.0603 179.0381 -0.9956 -1.0912 178.8752 179.917 -0.0643 -0.033 179.9857 179.8013 -0.3711 -0.165 179.6626 -179.7874 0.1197 0.1793 -179.9136 -0.0045 179.987 -179.9638 0.0276 0.0044 -179.9815 179.9858 -0.0001 -179.7087 0.041 0.4615 -179.7888 0.0145 -179.9997 -179.9769 0.0089 -0.0669 179.8194 -179.9712 -0.0848 179.8472 0.1136 0.07 -179.6635 -0.0569 179.6692 -179.9437 -0.2176 -73.3473 48.1584 166.8654 107.3312 -131.163 -12.4561 168.1633 -13.3318 45.4531 -136.042 -71.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 340.26859999999976 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74105 1.22732 0.97833 1.00559 1.09553 0.85197 1.79276 1.79415 1.80976 0.21080 0.21072 0.20852 0.63924 0.65658 0.85201 0.31802 0.38654 0.86568 1.13226 0.85936 0.94306 0.89595 1.15079 1.13265 1.18815 0.30931 0.29372 0.37063 1.13255 0.85908 0.98325 0.84701 1.15489 1.15979 1.06371 0.36557 0.37925 0.19783 1.13228 0.85945 0.95082 0.86594 1.11986 1.14511 1.21539 0.33077 0.35883 0.41711 1.13252 0.85915 0.98049 0.83851 1.17566 1.14726 1.06468 0.39653 0.38828 0.19746 1.15910 0.83095 0.83931 0.64957 1.02397 1.00638 1.11979 0.11563 0.05845 0.39999 1.15969 0.83034 0.88124 0.74277 0.90335 1.14221 0.90774 -0.12448 0.26837 0.27415 1.17423 0.81400 0.76707 0.19188 0.85520 0.92794 0.85646 -0.13565 -0.27711 0.17601 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0.92318 0.91032 0.79238 -0.05265 0.16074 0.20879 1.17433 0.81403 0.75264 0.53047 0.94667 0.89044 0.80464 0.17437 0.08999 0.19751 1.17459 0.81402 0.80246 0.24860 0.82078 0.78955 0.84684 0.11278 0.11271 0.06691 1.17411 0.81414 0.72824 0.65667 0.90904 0.91124 0.92459 0.15298 0.15626 0.16439 1.17456 0.81406 0.80680 0.19266 0.79005 0.80440 0.87604 0.12222 0.14478 0.09233 0.51207 0.21225 0.51733 0.22441 0.51766 0.22701 0.51765 0.23934 0.51830 0.24256 0.51596 0.21497 0.51797 0.24138 0.51983 0.24631 0.51684 0.23952 0.50362 0.21568 0.50328 0.21439 0.47571 0.13893 -1.0370 4.0622 2.0130 4.6507 -111.2588 -136.1928 -161.9401 -8.6140 10.2055 7.3695 25.2051 0.2711 -25.4762 -8.6140 10.2055 7.3695 117.4500 73.8343 1.4940 81.1015 119.7601 32.1486 12.1991 -5.7342 -17.7179 16.1539 -12538.1822 -2903.7681 -405.9507 168.9492 13.9861 -143.4118 46.6334 21.4672 1.8464 -2531.5288 -2993.9824 -655.8481 0.5518 -23.3518 -70.6500 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 0 0 340.26859999999976 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.012230 0.000000 8.660667 2.359641 0.000000 12.829677 4.157258 4.676442 0.000000 10.988886 3.222503 3.629368 2.326065 0.000000 2.676387 6.867180 6.136261 10.483036 8.701462 0.000000 2.902275 6.290066 6.385838 10.240797 8.498264 2.282324 0.000000 2.727971 8.073958 7.060012 11.504642 9.713951 1.408656 3.556732 0.000000 1.807047 7.206707 6.912778 11.039769 9.243330 1.408512 1.328572 2.384616 0.000000 3.980152 5.033277 4.965195 8.927476 7.220180 2.236479 1.424949 3.642084 2.178067 0.000000 1.838521 9.208164 8.381694 12.772852 10.938653 2.341095 3.866087 1.426720 2.537758 4.423943 0.000000 3.908845 5.483940 4.774039 9.098758 7.369830 1.400843 2.325917 2.622205 2.249854 1.406244 3.734463 0.000000 5.343716 3.790992 4.289759 7.805274 6.211392 3.680568 2.516861 5.072474 3.577869 1.470868 5.894586 2.594995 0.000000 4.075957 8.424219 7.039622 11.527041 9.795133 2.532301 4.808243 1.409223 3.740751 4.597820 2.464925 3.319775 5.912631 0.000000 2.902112 10.501428 9.513942 13.952140 12.112078 3.661952 5.261382 2.462089 3.933176 5.810510 1.404593 5.019137 7.281033 2.866351 0.000000 6.490528 2.522008 2.912181 6.484611 4.982357 4.416765 3.813188 5.701233 4.684733 2.513206 6.746952 3.079066 1.422328 6.256125 8.076774 0.000000 4.637734 9.820224 8.353253 12.822310 11.089922 3.770849 5.979245 2.422917 4.785492 5.936333 2.809201 4.707880 7.290947 1.411875 2.462825 7.667858 0.000000 5.779781 4.235697 5.336899 8.236161 6.739657 4.691797 2.900167 6.098544 4.193150 2.498588 6.694129 3.841183 1.419789 7.096104 8.098670 2.458762 8.430415 0.000000 4.180102 10.766161 9.489627 13.964299 12.170369 4.206328 6.167028 2.809517 4.863095 6.442454 2.422766 5.402639 7.881296 2.461243 1.415586 8.469253 1.417475 8.867947 0.000000 7.753596 1.435651 2.974124 5.524275 4.265117 5.806328 4.952768 7.106463 5.963266 3.790406 8.124915 4.484516 2.435937 7.651910 9.468278 1.408122 9.063710 2.805507 9.877332 0.000000 7.185339 3.683708 5.355164 7.485564 6.212700 6.024952 4.310799 7.433136 5.600344 3.794135 8.089469 5.042204 2.453314 8.351574 9.493802 2.835420 9.716111 1.410659 10.223664 2.427586 0.000000 8.076811 2.375116 4.349519 6.107891 4.996392 6.508296 5.177594 7.883740 6.368331 4.312894 8.735861 5.317091 2.842131 8.608598 10.123117 2.467147 10.012199 2.450428 10.691719 1.412326 1.410347 0.000000 9.335018 1.396460 1.247613 3.737447 2.899857 6.945769 6.824583 7.995847 7.541960 5.450004 9.254843 5.548254 4.470516 8.110605 10.457526 3.054532 9.458589 5.237647 10.537644 2.518317 4.928746 3.710944 0.000000 10.854275 2.370074 2.461919 2.391512 2.486311 8.447178 8.327528 9.459579 9.061359 6.963165 10.743412 7.053254 5.930282 9.489831 11.920859 4.531805 10.804524 6.566584 11.937593 3.766160 6.045715 4.697913 1.521836 0.000000 11.454843 3.022181 3.438360 1.400866 1.245446 9.102834 8.904877 10.125720 9.671797 7.580147 11.386966 7.724841 6.510210 10.174619 12.568729 5.180524 11.481965 7.038670 12.601320 4.334953 6.424566 5.086033 2.528215 1.524162 0.000000 4.843422 5.168690 4.038506 8.502555 6.828383 2.185780 3.391603 3.030979 3.288395 2.277946 4.349355 1.085282 3.069827 3.262337 5.492095 3.048368 4.668080 4.454035 5.608751 4.418088 5.480552 5.480991 4.972791 6.428787 7.137232 0.000000 4.905409 7.762926 6.183357 10.657541 8.992716 2.839796 5.068590 2.181540 4.212893 4.542597 3.460062 3.151340 5.689926 1.094457 3.960806 5.786707 2.186065 6.988684 3.456289 7.140307 8.140309 8.220431 7.311235 8.630909 9.329430 2.740945 0.000000 3.108488 11.388379 10.513400 14.921766 13.056789 4.521485 5.814883 3.459100 4.517561 6.554880 2.180415 5.913655 8.019013 3.960523 1.094183 8.921441 3.455337 8.707376 2.185358 10.292140 10.116356 10.850430 11.418825 12.898632 13.533719 6.479065 5.054980 0.000000 6.559927 2.785553 2.215922 6.379355 4.862919 4.184563 4.174491 5.315874 4.775691 2.756370 6.513125 2.783827 2.195122 5.644564 7.763186 1.090029 7.045927 3.454746 7.982175 2.169349 3.925289 3.447768 2.781458 4.298290 5.036867 2.384807 5.032913 8.688799 0.000000 5.731720 10.270712 8.606949 13.019457 11.350454 4.686020 6.943539 3.416207 5.800127 6.762287 3.903881 5.453171 8.046820 2.169875 3.449901 8.271400 1.094735 9.259064 2.178684 9.639511 10.495182 10.679735 9.770580 11.036404 11.715256 5.224479 2.511227 4.353863 7.543417 0.000000 5.197956 5.329151 6.347405 9.310685 7.765089 4.634517 2.502937 5.996697 3.826997 2.685530 6.363297 4.090844 2.165363 7.145628 7.751666 3.439230 8.401599 1.093526 8.665303 3.898817 2.189601 3.448648 6.314179 7.657897 8.111690 4.900006 7.205257 8.243256 4.347895 9.312212 0.000000 5.070752 11.827417 10.483543 14.951724 13.161890 5.300145 7.227110 3.904111 5.912288 7.535873 3.415158 6.491793 8.975896 3.448365 2.173201 9.552904 2.179972 9.954317 1.094632 10.960840 11.314348 11.785628 11.557919 12.935626 13.596942 6.661360 4.355791 2.508932 9.042051 2.505256 9.728962 0.000000 7.721128 4.544453 6.385706 8.106790 6.942914 6.862724 4.945265 8.267413 6.270083 4.671652 8.800474 5.990822 3.444997 9.267307 10.201298 3.930385 10.605140 2.174859 11.023000 3.421165 1.094966 2.169725 5.862464 6.857775 7.151185 6.508073 9.123279 10.744626 5.020238 11.427174 2.527100 12.104925 0.000000 9.152093 2.536398 4.812355 5.671842 4.871191 7.596697 6.250225 8.966859 7.455952 5.406212 9.829382 6.386627 3.935375 9.660318 11.216142 3.445726 11.067844 3.452572 11.772963 2.168975 2.195524 1.093597 3.930156 4.586706 4.847942 6.491196 9.231254 11.942986 4.332164 11.708852 4.371021 12.866202 2.528990 0.000000 11.338653 2.558319 3.226486 2.530541 3.239001 9.024362 8.716754 10.097464 9.538498 7.403932 11.339782 7.628872 6.261899 10.205867 12.553704 4.924936 11.539981 6.727867 12.634421 3.960782 6.041252 4.655554 2.172468 1.102875 2.147466 7.087700 9.384223 13.505627 4.859488 11.812035 7.815357 13.647998 6.746826 4.354656 0.000000 11.254993 3.304892 2.604955 2.730742 3.094580 8.740858 8.881100 9.633732 9.493126 7.478836 10.974169 7.377604 6.594539 9.506988 12.075985 5.173618 10.759738 7.375430 11.967276 4.619784 6.978172 5.671375 2.147515 1.103373 2.144182 6.627439 8.574727 13.091356 4.734781 10.886189 8.454893 12.922868 7.839506 5.634854 1.786862 0.000000 13.297410 4.807220 5.386219 0.995877 2.410613 10.991047 10.719857 12.008281 11.524875 9.437229 13.258830 9.626954 8.317902 12.037362 14.433009 7.048136 13.320684 8.699181 14.451133 6.090192 7.925685 6.591101 4.480213 3.266584 1.969681 9.051290 11.179717 15.392571 6.974155 13.516339 9.748851 15.432464 8.495512 6.121553 3.480063 3.610359 0.000000 0.4278679 0.0765203 0.0665243 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= 263 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 82370 LenC2= 12180 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1499.55257650732 -1499.01548406951 0.537092437810 -1499.83100877636 -0.815524706854 -1499.84698534865 -0.015976572285 -1499.99416683968 -0.147181491028 -1500.07587742187 -0.081710582198 -1500.08034376117 -0.004466339294 -1500.08080939785 -0.000465636683 -1500.08103831332 -0.000228915466 -1500.08104924198 -0.000010928663 -1500.08118432930 -0.000135087319 -1500.08119163648 -0.000007307187 -1500.08118856206 0.000003074425 -1500.08119244155 -0.000003879488 -1500.08119262265 -0.000000181102 -1500.08119262831 -0.000000005657 -1500.08119262871 -0.000000000402 -1500.08119262872 -0.000000000016 -1500.08119262874 -0.000000000018 -1500.08119263 19 1.495870967895e+03 -7.663515310468e+03 2.595200017637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07994550e-01 1.59818465e+00 7.91959529e-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 36 37 16 8 8 8 8 7 7 6 6 6 6 6 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 -0.033038714 -0.018640067 0.001835512 0.032576577 0.026490221 0.019753067 -0.018224803 -0.010136749 -0.019140473 0.016417737 0.006360377 0.029745353 0.001196691 0.012687049 -0.036140964 -0.013332697 0.030934404 -0.000534296 0.009088886 -0.028879306 -0.001905973 0.008672051 -0.008992091 0.000001493 -0.012314975 -0.013586932 0.000740159 0.019268223 0.006504100 -0.000130653 -0.005399892 -0.001076313 0.000137640 0.017729573 0.012734488 0.001342984 0.005110233 -0.007236513 0.000606443 -0.000393150 0.013814558 -0.000477729 -0.013024415 -0.000381406 0.000373509 0.008232520 0.009270822 0.005488924 -0.005225124 0.009566013 -0.000283111 -0.000775788 -0.015216247 -0.005789435 -0.004016396 0.008516832 -0.000259975 -0.037057305 -0.030457919 -0.014668166 -0.000199648 -0.005060018 -0.001517075 0.014218840 -0.006465466 -0.000111612 0.017748841 0.016134550 0.000891628 0.000594877 -0.002906365 0.007467294 -0.015479493 -0.015354498 0.000125944 0.002631398 -0.000177743 -0.001489865 0.006797410 0.001593949 -0.000365343 -0.005687855 -0.003204722 0.000295091 -0.002541560 0.004205685 0.002652009 0.000086103 0.005358666 -0.000254480 -0.006636248 0.000522826 -0.000075207 -0.004527560 0.002571951 -0.000000194 0.001913380 -0.005071386 -0.002385586 0.006669041 0.000095998 0.000879790 0.002044639 -0.000074305 0.010835165 0.002672427 -0.000773608 0.010836353 0.004206178 0.006329165 -0.008478219 0.037057305 0.012088481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1500.12062208379 -1500.12063741682 -0.000015333022 -1500.12068525974 -0.000047842922 -1500.12067923481 0.000006024925 -1500.12068898551 -0.000009750699 -1500.12069135381 -0.000002368301 -1500.12069143296 -0.000000079146 -1500.12069143428 -0.000000001324 -1500.12069143467 -0.000000000390 -1500.12069143478 -0.000000000106 -1500.12069143478 -0.000000000004 -1500.12069143 11 1.494010220479e+03 -7.599486106877e+03 2.564343296363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.135680 -18.829971 -18.826814 -18.784412 -18.780480 -14.086583 -14.001927 -10.059836 -10.054008 -9.993500 -9.980299 -9.977206 -9.965229 -9.946545 -9.945412 -9.943420 -9.935487 -9.935140 -9.929304 -9.928111 -9.925642 -9.912005 -9.911474 -9.910259 -9.902204 -7.736612 -5.759187 -5.754981 -5.746094 -1.035377 -1.028293 -0.970591 -0.958680 -0.955334 -0.857418 -0.800235 -0.788494 -0.768179 -0.741820 -0.713310 -0.707342 -0.684640 -0.680205 -0.661782 -0.617305 -0.601837 -0.577405 -0.576080 -0.561434 -0.540494 -0.529696 -0.513531 -0.485843 -0.474959 -0.465466 -0.458881 -0.449779 -0.444903 -0.431842 -0.431666 -0.425777 -0.424898 -0.419482 -0.409429 -0.407549 -0.401325 -0.393090 -0.387666 -0.379971 -0.363655 -0.358794 -0.355829 -0.353437 -0.345257 -0.339384 -0.338056 -0.325388 -0.318002 -0.312520 -0.309395 -0.301544 -0.292362 -0.284094 -0.252815 -0.250928 -0.243448 -0.240504 -0.235179 -0.222466 -0.209403 -0.191469 -0.075708 -0.074488 -0.066451 -0.059241 -0.047733 -0.032910 -0.028807 -0.008392 0.014637 0.024488 0.031258 0.052603 0.077892 0.083474 0.090540 0.099686 0.106358 0.112208 0.116111 0.122626 0.125641 0.132491 0.137565 0.140013 0.143248 0.148792 0.149974 0.157268 0.167790 0.173501 0.181323 0.194264 0.199629 0.212544 0.216352 0.219412 0.227725 0.236359 0.236517 0.244148 0.247728 0.258466 0.262229 0.263506 0.268001 0.276935 0.285108 0.290370 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0.50020 0.77688 0.96593 0.88029 0.07127 0.15997 0.25158 1.17435 0.81379 0.75475 0.47428 0.90233 0.92210 0.78075 -0.15458 -0.24756 0.19173 1.17434 0.81412 0.74986 0.53391 0.94553 0.89470 0.78906 0.14628 0.05867 0.23829 1.17436 0.81411 0.75180 0.55004 0.92973 0.91466 0.77614 0.12115 0.04043 0.21896 1.17428 0.81391 0.74353 0.59840 0.89554 0.95787 0.79028 0.06276 0.18092 0.24337 1.17441 0.81416 0.75622 0.52623 0.90329 0.93751 0.76290 -0.04757 0.13818 0.23991 1.17436 0.81399 0.75129 0.57863 0.94331 0.91513 0.75787 0.11340 0.15218 0.22507 1.17441 0.81418 0.75535 0.53042 0.93536 0.90171 0.76775 0.09910 0.02637 0.23665 1.17445 0.81392 0.77166 0.32608 0.81686 0.87223 0.83920 -0.05099 -0.12462 0.19435 1.17440 0.81411 0.75389 0.52994 0.91537 0.93330 0.75930 -0.06877 0.14307 0.24242 1.17435 0.81408 0.75028 0.56417 0.94903 0.89439 0.78191 0.16393 0.08821 0.23617 1.17464 0.81401 0.80539 0.25276 0.91572 0.78066 0.73392 0.02446 0.09162 0.15357 1.17418 0.81412 0.72784 0.69477 0.87607 0.95955 0.88387 0.11129 0.20417 0.12914 1.17469 0.81404 0.81234 0.21912 0.79253 0.71525 0.90998 0.06627 0.17966 0.10321 0.51010 0.21618 0.51281 0.23590 0.51325 0.23697 0.50863 0.20682 0.51438 0.25072 0.51099 0.20623 0.51440 0.24879 0.51557 0.25290 0.51153 0.23075 0.50015 0.22187 0.50027 0.22345 0.47129 0.14489 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 36 37 S O O O O N N C C C C C 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 0.304070 -0.279216 -0.217450 -0.409837 -0.208807 -0.248929 -0.042917 0.626788 -0.228053 0.089603 -0.349136 -0.341010 0.388044 -0.344763 -0.291384 -0.460853 -0.205250 -0.425234 -0.241307 0.366867 -0.197045 -0.416524 0.253244 -0.575002 0.212914 0.273723 0.251293 0.249783 0.284550 0.234908 0.282790 0.236812 0.231527 0.257724 0.277981 0.276277 0.383818 0.00000 -5.20724726e-03 1.05515064e+00 -4.87537047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0132 2.6819 -1.2392 2.9544 -101.2169 -141.5682 -157.7301 -11.1302 1.9393 -3.1251 32.2882 -8.0631 -24.2251 -11.1302 1.9393 -3.1251 147.9777 25.8934 -52.5876 41.6236 101.2542 17.7567 61.3390 5.3366 -13.3467 11.4728 -12913.9121 -2715.0013 -473.5995 91.2087 240.2813 -192.9991 64.5135 -385.5639 141.9699 -2878.3597 -2791.2159 -600.7321 93.6839 -29.8498 62.2940 0 -1500.1206914 3.873E-9 1.759E-5 24.0054527,-5.9947175,-18.0107352,-8.2750073,1.4417893,-2.3234326 C01 [X(C18H12N2O4S1)] -0.0052072 1.0551506 -0.487537 @ -0.000004114 -0.000003743 -0.000000069 -0.000050876 -0.000064100 0.000000760 0.000010460 -0.000040974 -0.000003459 0.000040124 0.000010308 -0.000008001 0.000038289 -0.000002588 -0.000013433 -0.000005008 0.000001762 0.000025505 -0.000002495 0.000003830 0.000011343 0.000001822 -0.000008415 -0.000012869 0.000011130 0.000000032 -0.000001009 -0.000005189 -0.000006729 -0.000006748 0.000000125 0.000001991 -0.000001641 0.000003935 0.000001787 -0.000016100 0.000001254 0.000009623 -0.000000400 -0.000000101 0.000003550 0.000000480 -0.000002983 -0.000000613 0.000002126 0.000000151 -0.000005722 -0.000003888 -0.000000170 0.000000273 -0.000001116 -0.000002020 0.000000890 0.000003131 -0.000000993 0.000000345 -0.000000145 0.000048920 0.000010245 -0.000004042 0.000003511 -0.000001786 0.000002133 -0.000012621 -0.000005570 -0.000000115 -0.000008374 0.000081832 -0.000019981 -0.000028542 -0.000003528 0.000051591 -0.000066715 0.000021647 0.000026194 0.000000841 0.000001573 0.000008636 0.000000289 -0.000001766 -0.000001367 -0.000000022 -0.000000901 0.000000917 -0.000001223 0.000005689 -0.000003370 -0.000000269 -0.000000616 -0.000001243 0.000000983 0.000000065 0.000001716 -0.000000726 -0.000001100 -0.000000574 0.000000911 0.000000507 0.000003033 0.000001124 -0.000000002 0.000001105 0.000000785 0.000005776 -0.000013875 0.000027894 -0.000006561 -0.000017859 -0.000000108 -0.000007010 -0.000007364 340.26859999999976 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000137307 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000137307-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 000137307 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 32 16 16 16 16 14 14 12 12 12 12 12 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 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 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 2 2 0 0 0 0 0 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 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| 0.000088 0.000027 0.127363 0.028371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.0119039684 282 660 282 91 91 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 37 37 37 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 0 0 340.26859999999976 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.012229 0.000000 8.660667 2.359641 0.000000 12.829677 4.157259 4.676442 0.000000 10.988886 3.222503 3.629368 2.326065 0.000000 2.676387 6.867180 6.136261 10.483036 8.701462 0.000000 2.902275 6.290065 6.385838 10.240797 8.498263 2.282323 0.000000 2.727971 8.073958 7.060012 11.504643 9.713951 1.408656 3.556732 0.000000 1.807046 7.206707 6.912779 11.039770 9.243330 1.408511 1.328573 2.384615 0.000000 3.980152 5.033276 4.965195 8.927476 7.220180 2.236478 1.424949 3.642084 2.178067 0.000000 1.838521 9.208164 8.381693 12.772852 10.938653 2.341095 3.866087 1.426719 2.537758 4.423943 0.000000 3.908844 5.483941 4.774039 9.098759 7.369830 1.400842 2.325916 2.622205 2.249853 1.406244 3.734462 0.000000 5.343716 3.790991 4.289759 7.805273 6.211391 3.680568 2.516861 5.072474 3.577870 1.470868 5.894586 2.594995 0.000000 4.075957 8.424219 7.039623 11.527042 9.795133 2.532302 4.808243 1.409223 3.740751 4.597821 2.464924 3.319776 5.912631 0.000000 2.902112 10.501428 9.513942 13.952140 12.112078 3.661952 5.261382 2.462089 3.933176 5.810511 1.404594 5.019137 7.281034 2.866351 0.000000 6.490528 2.522007 2.912181 6.484611 4.982357 4.416765 3.813188 5.701234 4.684734 2.513206 6.746952 3.079066 1.422328 6.256126 8.076774 0.000000 4.637735 9.820224 8.353253 12.822310 11.089922 3.770850 5.979245 2.422917 4.785491 5.936333 2.809201 4.707879 7.290946 1.411875 2.462825 7.667858 0.000000 5.779781 4.235696 5.336899 8.236161 6.739656 4.691797 2.900167 6.098544 4.193150 2.498588 6.694129 3.841182 1.419790 7.096104 8.098670 2.458762 8.430415 0.000000 4.180102 10.766161 9.489628 13.964299 12.170369 4.206329 6.167029 2.809517 4.863095 6.442454 2.422766 5.402639 7.881297 2.461243 1.415586 8.469254 1.417476 8.867947 0.000000 7.753596 1.435650 2.974124 5.524275 4.265117 5.806328 4.952768 7.106463 5.963266 3.790406 8.124915 4.484517 2.435937 7.651911 9.468278 1.408122 9.063710 2.805507 9.877332 0.000000 7.185339 3.683707 5.355164 7.485565 6.212700 6.024951 4.310798 7.433136 5.600345 3.794135 8.089469 5.042204 2.453314 8.351575 9.493802 2.835420 9.716111 1.410659 10.223665 2.427587 0.000000 8.076811 2.375115 4.349519 6.107891 4.996392 6.508296 5.177594 7.883740 6.368331 4.312894 8.735861 5.317092 2.842132 8.608598 10.123117 2.467147 10.012199 2.450428 10.691719 1.412325 1.410348 0.000000 9.335018 1.396460 1.247613 3.737447 2.899857 6.945769 6.824582 7.995847 7.541961 5.450004 9.254842 5.548254 4.470515 8.110605 10.457527 3.054532 9.458589 5.237646 10.537645 2.518316 4.928746 3.710943 0.000000 10.854275 2.370075 2.461918 2.391512 2.486311 8.447178 8.327528 9.459580 9.061360 6.963165 10.743411 7.053255 5.930282 9.489832 11.920860 4.531805 10.804524 6.566583 11.937593 3.766159 6.045715 4.697913 1.521836 0.000000 11.454843 3.022181 3.438360 1.400866 1.245446 9.102834 8.904877 10.125720 9.671797 7.580147 11.386965 7.724841 6.510210 10.174620 12.568729 5.180524 11.481965 7.038669 12.601321 4.334953 6.424566 5.086033 2.528215 1.524162 0.000000 4.843422 5.168690 4.038507 8.502555 6.828383 2.185779 3.391603 3.030978 3.288395 2.277946 4.349354 1.085282 3.069827 3.262337 5.492095 3.048368 4.668079 4.454035 5.608751 4.418088 5.480552 5.480991 4.972791 6.428787 7.137232 0.000000 4.905409 7.762926 6.183357 10.657541 8.992715 2.839796 5.068590 2.181541 4.212893 4.542597 3.460062 3.151340 5.689926 1.094458 3.960807 5.786707 2.186065 6.988684 3.456290 7.140307 8.140309 8.220431 7.311235 8.630909 9.329430 2.740945 0.000000 3.108489 11.388379 10.513400 14.921766 13.056789 4.521485 5.814884 3.459100 4.517561 6.554881 2.180415 5.913655 8.019013 3.960523 1.094183 8.921442 3.455337 8.707376 2.185359 10.292141 10.116357 10.850431 11.418825 12.898633 13.533719 6.479065 5.054980 0.000000 6.559927 2.785553 2.215923 6.379355 4.862919 4.184563 4.174490 5.315875 4.775691 2.756370 6.513125 2.783828 2.195121 5.644565 7.763187 1.090029 7.045927 3.454745 7.982176 2.169349 3.925289 3.447767 2.781458 4.298290 5.036868 2.384808 5.032913 8.688799 0.000000 5.731720 10.270712 8.606949 13.019457 11.350454 4.686020 6.943539 3.416207 5.800126 6.762287 3.903881 5.453171 8.046820 2.169874 3.449901 8.271400 1.094735 9.259064 2.178683 9.639512 10.495182 10.679735 9.770580 11.036404 11.715256 5.224479 2.511227 4.353863 7.543417 0.000000 5.197956 5.329150 6.347405 9.310685 7.765089 4.634516 2.502937 5.996698 3.826997 2.685530 6.363297 4.090844 2.165363 7.145629 7.751667 3.439230 8.401599 1.093526 8.665304 3.898817 2.189601 3.448649 6.314179 7.657897 8.111690 4.900006 7.205257 8.243256 4.347894 9.312212 0.000000 5.070753 11.827418 10.483544 14.951725 13.161890 5.300146 7.227111 3.904111 5.912288 7.535874 3.415159 6.491793 8.975897 3.448365 2.173201 9.552905 2.179973 9.954318 1.094632 10.960840 11.314348 11.785629 11.557920 12.935626 13.596942 6.661360 4.355791 2.508932 9.042052 2.505256 9.728963 0.000000 7.721128 4.544453 6.385707 8.106790 6.942914 6.862724 4.945265 8.267414 6.270084 4.671653 8.800475 5.990823 3.444997 9.267308 10.201298 3.930386 10.605140 2.174859 11.023000 3.421166 1.094967 2.169725 5.862465 6.857775 7.151186 6.508073 9.123280 10.744626 5.020238 11.427175 2.527100 12.104926 0.000000 9.152093 2.536397 4.812355 5.671842 4.871191 7.596696 6.250225 8.966859 7.455952 5.406211 9.829382 6.386627 3.935374 9.660318 11.216142 3.445725 11.067844 3.452572 11.772963 2.168975 2.195524 1.093596 3.930156 4.586706 4.847942 6.491196 9.231253 11.942986 4.332163 11.708852 4.371020 12.866202 2.528990 0.000000 11.338653 2.558320 3.226485 2.530541 3.239001 9.024362 8.716754 10.097464 9.538498 7.403932 11.339781 7.628872 6.261898 10.205867 12.553704 4.924936 11.539981 6.727867 12.634421 3.960781 6.041252 4.655554 2.172467 1.102875 2.147466 7.087701 9.384222 13.505627 4.859488 11.812035 7.815357 13.647998 6.746826 4.354656 0.000000 11.254993 3.304893 2.604954 2.730742 3.094579 8.740858 8.881100 9.633733 9.493126 7.478836 10.974169 7.377604 6.594539 9.506988 12.075986 5.173618 10.759738 7.375429 11.967276 4.619783 6.978172 5.671374 2.147515 1.103373 2.144182 6.627439 8.574727 13.091357 4.734781 10.886189 8.454893 12.922868 7.839506 5.634853 1.786862 0.000000 13.297410 4.807220 5.386219 0.995877 2.410613 10.991047 10.719856 12.008281 11.524875 9.437229 13.258830 9.626954 8.317901 12.037363 14.433009 7.048136 13.320684 8.699180 14.451133 6.090191 7.925685 6.591101 4.480213 3.266584 1.969681 9.051290 11.179716 15.392571 6.974155 13.516339 9.748850 15.432464 8.495512 6.121553 3.480063 3.610359 0.000000 C18H12N2O4S 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 0 0 340.26859999999976 AuxInfo=1/0/N:17,19,21,18,22,14,15,16,24,12,13,20,10,8,11,25,23,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:37SOO1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s6s7;s7;s1s8;s6s10;s10;s8;s11;s13;s14;s13;s15s17;s2s16;s18;s20s21;s2s3;s23;s4s5s24;s12;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278679 0.0765203 0.0665243 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= 15931 NPrTT= 82370 LenC2= 12180 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1499.62117612948 -1499.31234293222 0.308833197262 -1499.93071225739 -0.618369325172 -1499.89197903775 0.038733219637 -1500.05073457502 -0.158755537271 -1500.11673561377 -0.066001038747 -1500.12008568687 -0.003350073099 -1500.12041294732 -0.000327260450 -1500.12054278663 -0.000129839314 -1500.12054969384 -0.000006907207 -1500.12065878333 -0.000109089487 -1500.12066404670 -0.000005263376 -1500.12065923892 0.000004807779 -1500.12066559010 -0.000006351177 -1500.12066583088 -0.000000240776 -1500.12066583587 -0.000000004989 -1500.12066583625 -0.000000000381 -1500.12066583625 -0.000000000001 -1500.12066583632 -0.000000000073 -1500.12066584 19 1.494010418239e+03 -7.599486732337e+03 2.564343744294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. 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= 640000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 8.17D+02 1.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.59D+02 3.30D+00. 111 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.54D+00 1.29D-01. 111 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.64D-03 4.29D-03. 102 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 6.58D-07 6.09D-05. 24 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.69D-11 7.65D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.45D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 573 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.849 -43.637 271.150 12.024 13.456 108.325 662.415 -84.438 595.266 37.470 43.355 181.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4537.100S 2017-07-12T03:35:52.000+02:00 -88.13567 -18.82997 -18.82681 -18.78441 -18.78047 -14.08658 -14.00192 -10.05983 -10.05400 -9.99350 -9.98030 -9.97720 -9.96523 -9.94654 -9.94542 -9.94342 -9.93548 -9.93513 -9.92930 -9.92811 -9.92564 -9.91200 -9.91147 -9.91025 -9.90220 -7.73661 -5.75918 -5.75497 -5.74609 -1.03538 -1.02829 -0.97059 -0.95868 -0.95533 -0.85742 -0.80024 -0.78849 -0.76818 -0.74182 -0.71331 -0.70734 -0.68464 -0.68020 -0.66178 -0.61730 -0.60184 -0.57740 -0.57608 -0.56143 -0.54049 -0.52970 -0.51353 -0.48584 -0.47496 -0.46547 -0.45888 -0.44978 -0.44490 -0.43184 -0.43167 -0.42578 -0.42490 -0.41948 -0.40943 -0.40755 -0.40132 -0.39309 -0.38766 -0.37997 -0.36365 -0.35879 -0.35583 -0.35344 -0.34526 -0.33938 -0.33805 -0.32539 -0.31800 -0.31252 -0.30939 -0.30154 -0.29236 -0.28409 -0.25281 -0.25093 -0.24344 -0.24050 -0.23518 -0.22246 -0.20940 -0.19147 -0.07571 -0.07448 -0.06645 -0.05924 -0.04773 -0.03291 -0.02881 -0.00839 0.01464 0.02449 0.03126 0.05261 0.07789 0.08347 0.09054 0.09968 0.10636 0.11221 0.11611 0.12263 0.12564 0.13250 0.13756 0.14002 0.14325 0.14880 0.14998 0.15727 0.16779 0.17349 0.18133 0.19426 0.19962 0.21254 0.21635 0.21942 0.22776 0.23636 0.23652 0.24415 0.24774 0.25847 0.26224 0.26354 0.26801 0.27695 0.28510 0.29038 0.29519 0.29993 0.30713 0.31013 0.31601 0.31907 0.32466 0.32868 0.33113 0.33623 0.34631 0.34926 0.35006 0.35297 0.36062 0.36215 0.36797 0.37213 0.37364 0.37690 0.38523 0.38799 0.38972 0.39486 0.39828 0.40101 0.40533 0.41849 0.42181 0.43312 0.43713 0.43869 0.44912 0.46073 0.46830 0.47293 0.48122 0.48624 0.49063 0.49527 0.51009 0.51422 0.52770 0.53442 0.54828 0.57211 0.58783 0.59302 0.59540 0.59849 0.59957 0.60640 0.61824 0.61915 0.63018 0.64109 0.64979 0.65138 0.66116 0.66840 0.67204 0.68885 0.69484 0.70683 0.71043 0.71868 0.73922 0.76008 0.77986 0.79119 0.79478 0.83065 0.84319 0.87493 0.88033 0.88839 0.89240 0.89626 0.90562 0.91702 0.92484 0.92766 0.95363 0.96391 0.97153 0.98484 0.99499 1.00929 1.01355 1.02099 1.04474 1.09314 1.10050 1.11375 1.12157 1.13509 1.15884 1.17067 1.18785 1.19738 1.21173 1.25408 1.27127 1.29814 1.35922 1.40273 1.43524 1.45162 1.46328 1.51899 1.54568 1.62815 1.68998 1.73015 5.07914 5.10465 5.19965 7.51815 22.25244 22.31617 22.33697 22.43586 22.45382 22.51235 22.51295 22.54985 22.55368 22.60626 22.61070 22.62809 22.65162 22.65555 22.70576 22.73017 22.75121 22.78845 31.47608 31.55842 41.43043 41.49229 41.51480 41.51999 191.79870 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 36 37 S O O O O N N C C C C C 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 0.304055 -0.279243 -0.217531 -0.409837 -0.208832 -0.248882 -0.042962 0.626780 -0.228027 0.089670 -0.349140 -0.341016 0.388061 -0.344820 -0.291381 -0.460883 -0.205232 -0.425302 -0.241315 0.366871 -0.197063 -0.416545 0.253429 -0.575040 0.212966 0.273742 0.251301 0.249783 0.284558 0.234903 0.282813 0.236815 0.231525 0.257727 0.277970 0.276274 0.383809 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 22 23 24 25 S O O O O N N C C C C C C C C C C C C C C C C C C 0.304055 -0.279243 -0.217531 -0.026029 -0.208832 -0.248882 -0.042962 0.626780 -0.228027 0.089670 -0.349140 -0.067274 0.388061 -0.093519 -0.041597 -0.176324 0.029671 -0.142489 -0.004499 0.366871 0.034462 -0.158819 0.253429 -0.020796 0.212966 0.00000 1.74226390e-02 -1.09719815e+00 -3.83245420e-01 3.94849363e+02 -4.36367991e+01 2.71150092e+02 1.20237354e+01 1.34558309e+01 1.08325368e+02 -5.3241 -3.5605 -2.0737 0.0012 0.0014 0.0018 4.8181 19.3801 22.6459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7384 19.1947 22.6383 39.2423 44.6823 48.6425 69.4331 116.6200 126.1207 141.4916 162.0348 208.0809 218.5984 221.9990 261.3131 267.1235 298.0715 329.1584 331.7141 372.9483 401.7453 428.9114 447.5770 454.2917 475.6438 484.8236 515.3381 525.7505 530.8442 533.2161 574.0738 579.3233 626.1486 641.4963 644.2415 655.3713 674.8323 684.2568 695.6643 709.9106 720.9572 731.7441 752.1548 756.9352 800.2391 813.8862 856.3828 869.1663 904.2579 913.0687 927.1376 935.0864 939.3217 950.9005 967.7655 981.0789 986.5150 995.9322 1018.7983 1045.3734 1052.3526 1061.8828 1086.6523 1109.5186 1132.8715 1135.8353 1150.1712 1172.8495 1175.2650 1200.6087 1226.4226 1239.4214 1252.5211 1278.4189 1297.1171 1307.1190 1336.3239 1379.8102 1384.8368 1399.1318 1424.9591 1431.6047 1444.7586 1452.7480 1458.3058 1484.3797 1546.0161 1587.7928 1591.6755 1604.6273 1611.5756 1648.5189 1678.4776 3037.9356 3103.9185 3141.8275 3143.8552 3151.9317 3163.1361 3169.7978 3176.4460 3179.0368 3205.4577 3251.6723 3514.3921 6.7076 7.7926 9.4722 8.6034 5.9005 5.7547 8.5925 5.9436 6.7761 6.5676 4.5526 8.0541 6.3105 5.1625 4.9958 6.0417 4.5585 6.7578 7.2775 7.2607 6.4040 3.1238 3.2154 6.1563 2.7182 7.2534 9.6960 4.3945 4.2331 4.1278 4.8641 5.6437 5.1708 1.4503 3.1072 6.5269 6.8039 3.5301 1.9932 6.6002 3.4108 8.4637 2.2518 1.3723 7.1494 1.5334 1.3611 4.7025 7.4138 1.5366 1.3932 5.2267 1.3818 2.8858 6.7817 1.3226 6.0903 1.3508 3.0289 2.7474 2.4418 2.0862 1.5705 2.4450 1.9732 1.9801 2.7803 1.1209 1.1172 2.8296 1.6945 2.9645 1.6733 1.9976 1.7270 1.6881 2.0709 8.0006 9.0579 2.9277 1.0973 3.5284 3.0138 4.2164 2.9046 4.9603 6.3774 6.8779 6.6115 7.1916 6.5830 10.7536 8.7958 1.0595 1.1015 1.0857 1.0877 1.0900 1.0955 1.0924 1.1008 1.0986 1.0923 1.0996 1.0641 0.0001 0.0017 0.0029 0.0078 0.0069 0.0080 0.0244 0.0476 0.0635 0.0775 0.0704 0.2055 0.1777 0.1499 0.2010 0.2540 0.2386 0.4314 0.4718 0.5950 0.6090 0.3386 0.3795 0.7486 0.3623 1.0045 1.5171 0.7157 0.7028 0.6915 0.9445 1.1160 1.1944 0.3516 0.7598 1.6517 1.8256 0.9738 0.5683 1.9598 1.0445 2.6701 0.7506 0.4632 2.6975 0.5985 0.5881 2.0931 3.5717 0.7548 0.7056 2.6926 0.7183 1.5374 3.7422 0.7500 3.4922 0.7894 1.8523 1.7690 1.5933 1.3860 1.0926 1.7733 1.4920 1.5051 2.1671 0.9084 0.9092 2.4031 1.5017 2.6831 1.5466 1.9236 1.7120 1.6994 2.1789 8.9745 10.2347 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