Gaussian 09 GINC-KIMIK2025 CBGUSER 000244366 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.56499999999977 0 1 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13656.inp" -scrdir="/scratch/" chk=000244366.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244366 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 35 35 35 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 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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 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 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 14 15 23 6 7 8 17 18 9 11 14 24 25 15 26 27 10 28 12 16 13 29 13 17 30 31 32 33 34 35 36 37 38 19 20 21 39 22 40 23 41 23 42 1.7918 1.7914 1.727 1.3972 1.48 1.4797 1.3002 1.426 1.4177 1.4198 1.5299 1.1184 1.1179 1.5302 1.1182 1.1179 1.3956 1.0856 1.4156 1.4967 1.3864 1.0851 1.4099 1.4682 1.0966 1.1087 1.1062 1.1086 1.106 1.0984 1.0995 1.1003 1.1044 1.409 1.4113 1.3962 1.0881 1.3932 1.0904 1.3959 1.09 1.3988 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 7 17 4 4 9 4 4 4 14 14 24 4 4 4 15 15 26 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 31 2 2 2 8 8 33 10 10 10 35 35 36 5 5 12 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 3 3 21 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 18 9 11 11 14 24 25 24 25 25 15 26 27 26 27 27 10 28 28 12 16 16 13 29 29 13 17 17 12 30 30 7 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 12 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 121.6988 121.8276 116.4668 121.9925 120.6447 120.6075 118.7477 111.9918 109.6618 109.48 109.4256 110.6561 105.4137 111.8298 109.7616 109.5713 109.4287 110.624 105.426 120.8632 120.1885 118.9439 120.2575 118.6452 121.0961 119.8141 120.9793 119.2051 118.4788 121.438 120.0832 121.836 119.3757 118.7883 109.9953 107.3564 107.239 112.1854 111.4429 108.4137 109.9983 107.3486 107.226 112.1223 111.4394 108.5007 112.8069 111.5815 111.2634 106.6219 106.5364 107.7113 120.2914 124.2569 115.4506 122.0209 117.464 120.3114 119.8494 120.1999 119.9398 119.8074 119.6144 120.5766 118.9285 120.5093 120.5622 118.9905 120.5737 120.4355 118.9846 118.9054 122.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 9 9 16 16 9 9 9 12 12 12 6 6 29 29 10 10 17 17 10 10 13 13 5 5 20 20 5 5 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 11 9 11 14 24 25 14 24 25 15 26 27 15 26 27 12 38 19 20 10 28 10 28 13 29 13 29 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 12 16 12 16 13 17 13 17 35 36 37 35 36 37 12 30 12 30 11 30 11 30 5 38 5 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 3 22 3 22 3 21 3 21 179.0507 -1.0707 0.0303 179.9088 -82.5892 39.0916 154.2908 96.4811 -141.8381 -26.6389 -83.8949 37.7508 153.0722 97.0361 -141.3182 -25.9968 -178.2118 2.2004 57.2024 -127.971 179.8088 -0.9619 -0.072 179.1573 -179.7136 -0.1637 0.1673 179.7172 -79.0514 40.3693 162.1497 159.1323 -81.447 40.3333 43.4015 162.8222 -75.3974 -79.2189 40.1533 161.9987 158.9439 -81.6839 40.1615 43.2148 162.5869 -75.5676 -0.3278 179.2803 -179.5665 0.0416 0.6209 -179.4481 -178.9774 0.9535 0.1749 120.1778 -119.492 179.7796 -60.2175 60.1127 0.1399 -179.8597 -179.418 0.5823 -0.5326 179.4671 179.5355 -0.4648 -166.363 13.2597 13.5668 -166.8104 174.7141 -4.0802 0.0317 -178.7626 -175.3312 4.2089 -0.4118 179.1283 0.4346 -179.5709 179.2321 -0.7735 0.3133 -179.8909 -179.2223 0.5735 179.5655 -0.5419 -0.429 179.4637 -179.9422 0.165 0.2616 -179.6311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 17766 NPrTT= 87273 LenC2= 13455 LenP2D= 40823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.54D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00366 0.00647 0.00758 0.00829 0.00924 0.01056 0.01274 0.01521 0.01694 0.01817 0.01873 0.01879 0.01952 0.01976 0.01992 0.02046 0.02049 0.02069 0.02089 0.02114 0.02127 0.02135 0.02138 0.02142 0.02150 0.02636 0.02840 0.03420 0.04367 0.04745 0.05206 0.05400 0.05430 0.05477 0.05648 0.05727 0.07118 0.07219 0.09641 0.09677 0.13064 0.13419 0.14687 0.15470 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16027 0.16071 0.16087 0.16111 0.19059 0.21576 0.21953 0.22068 0.22300 0.22330 0.22446 0.22592 0.23387 0.23694 0.23810 0.24643 0.24886 0.24998 0.25000 0.25002 0.25120 0.25375 0.26179 0.26791 0.29404 0.29690 0.30296 0.31342 0.31748 0.31819 0.31947 0.31976 0.32767 0.32795 0.32954 0.33005 0.33033 0.33223 0.33663 0.33764 0.33890 0.34060 0.34771 0.34783 0.34806 0.34862 0.34992 0.35058 0.35413 0.35740 0.36725 0.40303 0.40928 0.41184 0.41496 0.41768 0.43084 0.43704 0.44594 0.45185 0.45328 0.46164 0.47036 0.48289 0.48833 0.67487 RFO step: Lambda=-2.83711011D-07. 1 2 0.00105108 0.00000070 0.00000051 0.00000010 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 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 3.58026 3.57934 3.45215 2.65182 2.78138 2.78036 2.49008 2.67595 2.70578 2.71100 2.90130 2.09524 2.08298 2.90163 2.09571 2.08318 2.66325 2.06753 2.70860 2.87645 2.64078 2.06617 2.69209 2.76574 2.06936 2.07714 2.08099 2.07695 2.08109 2.08452 2.09046 2.08982 2.09550 2.69780 2.69077 2.66593 2.07099 2.66228 2.06774 2.66151 2.06762 2.66456 2.06688 2.11361 2.11716 2.05241 2.11507 2.12060 2.11833 2.04425 1.99919 1.92066 1.89477 1.88350 1.91251 1.84723 1.99895 1.92054 1.89541 1.88411 1.91313 1.84559 2.13992 2.09660 2.04665 2.08395 2.07260 2.12664 2.10315 2.11106 2.06897 2.06225 2.12725 2.09369 2.13282 2.10265 2.04771 1.93244 1.83362 1.83635 1.97197 1.94489 1.93663 1.93311 1.83329 1.83592 1.97059 1.94547 1.93756 1.93446 1.95201 1.95006 1.87645 1.87602 1.87104 2.13351 2.11203 2.03740 2.15926 2.05327 2.06930 2.10834 2.09280 2.08132 2.11253 2.06544 2.10518 2.07633 2.10658 2.10023 2.07450 2.10712 2.10152 2.07974 2.07855 2.12474 3.12377 -0.01723 -0.01285 3.12933 -1.36634 0.75910 2.77328 1.77046 -2.38729 -0.37311 -1.37296 0.75301 2.76552 1.77343 -2.38378 -0.37127 -3.06158 0.10468 0.63251 -2.56610 -3.13624 -0.00083 0.00478 3.14019 -3.14051 -0.00224 0.00165 3.13992 -1.17433 0.87693 3.07135 2.96324 -1.26868 0.92574 0.95963 3.01089 -1.07788 -1.19058 0.85982 3.05486 2.94685 -1.28593 0.90911 0.94453 2.99492 -1.09322 -0.00759 3.13448 3.14002 -0.00110 0.00387 -3.13683 -3.13821 0.00427 -0.00585 2.08789 -2.09773 3.13624 -1.05321 1.04436 -0.00525 3.14011 3.13959 0.00176 0.00243 3.14038 -3.14003 -0.00209 -3.09155 0.02637 0.05095 -3.11431 3.10869 0.00830 0.02461 -3.07578 -3.12648 0.02434 -0.03888 3.11193 0.00395 -3.12644 3.10461 -0.02578 0.02408 -3.12679 -3.12695 0.00537 3.14062 -0.01959 -0.01213 3.11084 3.12872 0.00573 -0.00364 -3.12662 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00006 0.00011 0.00004 0.00003 0.00008 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00012 -0.00002 -0.00009 0.00003 -0.00005 0.00013 -0.00008 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 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0.00008 0.00164 0.00025 0.00151 0.00012 0.00019 0.00034 0.00020 0.00035 -0.00014 -0.00011 -0.00014 -0.00011 -0.00012 0.00017 -0.00027 0.00003 0.00001 0.00020 -0.00002 0.00017 0.00017 -0.00001 -0.00012 -0.00030 -0.00011 0.00006 -0.00030 -0.00013 -0.00008 -0.00009 -0.00017 0.00023 -0.00008 -0.00015 0.00012 0.00012 0.00004 0.00016 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00004 -0.00012 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00012 0.00000 0.00000 0.00004 0.00007 0.00003 0.00039 -0.00018 -0.00021 0.00008 -0.00022 0.00044 -0.00022 -0.00013 0.00022 -0.00009 0.00023 -0.00016 -0.00006 -0.00025 0.00016 -0.00004 0.00022 -0.00009 0.00003 0.00015 -0.00004 -0.00012 -0.00004 0.00000 0.00004 0.00011 0.00006 -0.00016 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00005 -0.00009 0.00006 0.00009 -0.00009 0.00002 0.00002 -0.00013 0.00003 0.00013 -0.00013 0.00007 0.00005 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-0.00023 0.00008 0.00012 -0.00013 -0.00010 3.58018 3.57925 3.45198 2.65205 2.78130 2.78022 2.49020 2.67607 2.70582 2.71116 2.90132 2.09520 2.08300 2.90159 2.09571 2.08319 2.66325 2.06754 2.70857 2.87646 2.64079 2.06610 2.69205 2.76561 2.06935 2.07715 2.08097 2.07696 2.08106 2.08452 2.09045 2.08982 2.09554 2.69784 2.69079 2.66590 2.07098 2.66216 2.06775 2.66151 2.06766 2.66463 2.06691 2.11400 2.11698 2.05220 2.11515 2.12038 2.11877 2.04403 1.99906 1.92088 1.89468 1.88373 1.91235 1.84717 1.99869 1.92070 1.89538 1.88433 1.91304 1.84561 2.14007 2.09657 2.04653 2.08391 2.07260 2.12668 2.10326 2.11112 2.06880 2.06227 2.12724 2.09367 2.13280 2.10273 2.04766 1.93235 1.83368 1.83644 1.97188 1.94491 1.93666 1.93298 1.83332 1.83605 1.97046 1.94554 1.93761 1.93435 1.95201 1.95002 1.87651 1.87614 1.87102 2.13355 2.11203 2.03732 2.15953 2.05311 2.06919 2.10836 2.09297 2.08112 2.11259 2.06531 2.10524 2.07641 2.10656 2.10016 2.07458 2.10710 2.10147 2.07980 2.07864 2.12460 3.12343 -0.01769 -0.01311 3.12896 -1.36551 0.76031 2.77448 1.77121 -2.38616 -0.37199 -1.37269 0.75351 2.76612 1.77379 -2.38320 -0.37059 -3.06225 0.10614 0.63163 -2.56683 -3.13631 -0.00100 0.00482 3.14013 -3.14044 -0.00227 0.00161 3.13978 -1.17383 0.87739 3.07178 2.96337 -1.26860 0.92579 0.95979 3.01101 -1.07779 -1.19048 0.85979 3.05484 2.94676 -1.28616 0.90890 0.94433 2.99459 -1.09353 -0.00765 3.13450 3.14005 -0.00099 0.00395 -3.13684 -3.13822 0.00419 -0.00548 2.08825 -2.09742 3.13668 -1.05278 1.04474 -0.00520 3.14009 3.13974 0.00184 0.00237 3.14038 -3.14002 -0.00201 -3.09006 0.02582 0.05236 -3.11495 3.10891 0.00879 0.02467 -3.07546 -3.12661 0.02419 -0.03885 3.11195 0.00390 -3.12629 3.10430 -0.02589 0.02396 -3.12669 -3.12705 0.00549 3.14062 -0.01962 -0.01233 3.11061 3.12880 0.00585 -0.00377 -3.12672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000026 0.004974 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.857975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 14 15 23 6 7 8 17 18 9 11 14 24 25 15 26 27 10 28 12 16 13 29 13 17 30 31 32 33 34 35 36 37 38 19 20 21 39 22 40 23 41 23 42 1.8946 1.8941 1.8268 1.4033 1.4718 1.4713 1.3177 1.4161 1.4318 1.4346 1.5353 1.1088 1.1023 1.5355 1.109 1.1024 1.4093 1.0941 1.4333 1.5221 1.3974 1.0934 1.4246 1.4636 1.0951 1.0992 1.1012 1.0991 1.1013 1.1031 1.1062 1.1059 1.1089 1.4276 1.4239 1.4108 1.0959 1.4088 1.0942 1.4084 1.0941 1.41 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 = -0.0001|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 7 17 4 4 9 4 4 4 14 14 24 4 4 4 15 15 26 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 31 2 2 2 8 8 33 10 10 10 35 35 36 5 5 12 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 3 3 21 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 18 9 11 11 14 24 25 24 25 25 15 26 27 26 27 27 10 28 28 12 16 16 13 29 29 13 17 17 12 30 30 7 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 12 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 121.1008 121.3044 117.5942 121.1848 121.5017 121.3715 117.1268 114.5452 110.0459 108.5623 107.9166 109.5788 105.8386 114.5314 110.0389 108.5992 107.9516 109.6145 105.7444 122.6082 120.1264 117.2644 119.4016 118.7511 121.8473 120.5019 120.9549 118.543 118.1583 121.8823 119.9594 122.2017 120.4728 117.3252 110.7207 105.0585 105.2152 112.9857 111.4341 110.9609 110.7592 105.0396 105.1903 112.9064 111.4671 111.0142 110.8366 111.8417 111.7299 107.5129 107.4881 107.2027 122.2413 121.0103 116.7342 123.7163 117.6436 118.562 120.7987 119.9088 119.251 121.0389 118.3409 120.6182 118.9647 120.698 120.3341 118.8604 120.7294 120.4081 119.1604 119.0924 121.7388 -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 = -0.0001|-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 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 D95 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 9 9 16 16 9 9 9 12 12 12 6 6 29 29 10 10 17 17 10 10 13 13 5 5 20 20 5 5 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 11 9 11 14 24 25 14 24 25 15 26 27 15 26 27 12 38 19 20 10 28 10 28 13 29 13 29 1 31 32 1 31 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.954469 0.000000 14.626004 14.921565 0.000000 3.333660 3.332849 12.355346 0.000000 8.803545 9.182911 5.921891 6.443895 0.000000 4.385532 4.399564 10.975024 1.397201 5.074950 0.000000 2.725016 3.500101 13.012084 1.480001 7.123411 2.513107 0.000000 3.492894 2.724947 13.358556 1.479707 7.512076 2.514419 2.516343 0.000000 5.359786 4.934930 10.545656 2.445716 4.832819 1.417745 3.813195 2.900431 0.000000 6.541686 6.204178 9.219120 3.722781 3.680632 2.446985 4.960064 4.295902 1.395606 0.000000 4.918593 5.378731 10.119852 2.447088 4.228642 1.419840 2.898123 3.815666 2.441770 2.816944 0.000000 6.913827 6.930189 8.192077 4.233377 2.402410 2.836191 5.168146 5.167697 2.437712 1.415559 2.443720 0.000000 6.174797 6.547316 8.737702 3.706926 2.845799 2.428031 4.284489 4.942426 2.791288 2.427913 1.386374 1.409854 0.000000 1.791794 4.807440 13.214245 2.495333 7.398236 3.279966 1.529873 3.398247 4.534269 5.571748 3.419059 5.659091 4.699907 0.000000 4.802636 1.791385 13.746786 2.492953 8.033043 3.290505 3.401314 1.530163 3.433698 4.721709 4.547907 5.668838 5.566801 4.622379 0.000000 7.667492 7.055731 9.098801 4.932868 4.234379 3.804046 6.284731 5.170267 2.488048 1.496671 4.313313 2.536191 3.812937 6.897417 5.420250 0.000000 8.300291 8.318485 6.762041 5.701343 1.300154 4.304181 6.596620 6.606184 3.789844 2.515414 3.777736 1.468174 2.493659 7.019749 7.039712 2.954533 0.000000 10.201940 10.531818 4.499697 7.858617 1.425992 6.481634 8.544363 8.892317 6.142975 4.894331 5.647875 3.735429 4.262817 8.800507 9.360741 5.148345 2.385035 0.000000 11.198839 10.974991 3.990530 8.595055 2.479813 7.216997 9.335970 9.564684 6.777007 5.485620 6.460257 4.454226 5.094474 9.770799 9.830500 5.545221 3.067012 1.409010 0.000000 10.707702 11.571804 3.989576 8.698008 2.425179 7.353232 9.302404 9.764215 7.081445 5.877327 6.457969 4.724239 5.117408 9.347425 10.387745 6.125752 3.483140 1.411294 2.446279 0.000000 12.534666 12.358773 2.695796 9.985157 3.744804 8.605267 10.707564 10.952459 8.146675 6.831982 7.824833 5.828012 6.451461 11.100784 11.212621 6.773084 4.411741 2.427520 1.396171 2.816204 0.000000 12.095309 12.888877 2.697133 10.070988 3.706369 8.716754 10.676367 11.123440 8.397409 7.145706 7.820941 6.033297 6.467538 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2.592409 1.108892 2.637570 2.759375 3.924130 4.058667 4.923649 4.955485 7.242087 8.306346 6.703523 8.061277 4.801802 5.600653 3.772276 7.091894 8.663646 6.526884 7.992751 3.685464 2.393951 2.411029 0.000000 10.836385 10.054113 4.966176 8.212813 2.769491 6.840457 9.115334 8.986107 6.145506 4.812120 6.326123 4.085577 5.037391 9.667445 9.044681 4.613120 2.796711 2.190742 1.095919 3.447540 2.168453 3.928902 3.419879 8.759260 10.020172 8.789266 10.033569 6.825516 7.104089 4.952848 8.975161 10.401370 8.111285 9.742505 5.621852 3.935901 4.563332 2.373450 0.000000 10.127559 11.266027 4.978002 8.563177 2.616743 7.276237 8.963246 9.741743 7.222021 6.161725 6.180132 4.844988 4.895951 8.861235 10.397788 6.716918 3.828158 2.168869 3.436417 1.094203 3.925143 2.179977 3.426676 8.554883 10.044351 9.611205 10.542062 8.200812 6.491000 4.128213 7.898082 9.328513 9.782715 11.280875 7.793417 6.732361 6.369710 4.379831 4.343893 0.000000 13.185998 12.535444 2.924513 10.685612 4.684034 9.301369 11.541823 11.476290 8.611114 7.246627 8.695711 6.481715 7.348404 12.004652 11.539059 6.895756 5.081691 3.462317 2.182515 3.925015 1.094139 3.449396 2.176533 11.144587 12.473177 11.240319 12.518362 9.267227 9.395982 7.071447 11.242539 12.692241 10.591868 12.211168 7.861154 6.195538 6.642323 4.619390 2.504996 5.018923 0.000000 12.626853 13.545691 2.925671 10.974969 4.609563 9.643607 11.440856 12.094231 9.425222 8.219404 8.608048 7.000510 7.269465 11.383569 12.644997 8.460745 5.727921 3.459248 3.927345 2.180778 3.449407 1.093746 2.178449 11.004136 12.511672 11.909933 12.946887 10.337099 8.960225 6.538375 10.420375 11.847625 11.937453 13.487260 9.547319 8.270626 8.001426 5.917201 5.022474 2.525003 4.346872 0.000000 0.4642488 0.0541088 0.0510802 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= 257 258 259 259 259 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 87273 LenC2= 13416 LenP2D= 40575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2185.28754599431 -2185.38332463739 -0.095778643076 -2185.53953184680 -0.156207209409 -2184.54264457229 0.996887274503 -2185.48751985996 -0.944875287665 -2185.62042494558 -0.132905085616 -2185.62313434253 -0.002709396956 -2185.62336442538 -0.000230082849 -2185.62346974065 -0.000105315267 -2185.62347563535 -0.000005894698 -2185.62367336903 -0.000197733682 -2185.62367355440 -0.000000185376 -2185.62367355123 0.000000003170 -2185.62367404118 -0.000000489949 -2185.62367407364 -0.000000032462 -2185.62367407593 -0.000000002282 -2185.62367407610 -0.000000000174 -2185.62367407609 0.000000000013 -2185.62367407619 -0.000000000106 -2185.62367408 19 2.178533407545e+03 -9.333338436966e+03 2.878178613732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31889968e+00 4.76717413e-01 5.56738953e-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 38 39 40 41 42 17 17 17 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 1 1 1 1 1 1 1 0.027794776 -0.012235812 0.022600475 0.023899228 0.008286502 -0.028205886 -0.046855899 0.000714145 -0.000888888 0.016228247 -0.001594860 -0.001489834 -0.015846430 -0.007082766 -0.001791900 0.015054780 -0.000751685 -0.001387402 -0.005367463 0.008650977 -0.006241176 -0.005172201 -0.007547397 0.006634401 0.000397306 -0.001732614 -0.002318057 0.002215032 0.004006309 0.003690650 0.000547435 -0.001250448 -0.001688341 -0.009777605 0.001310934 -0.000543186 -0.005784581 -0.006069022 -0.009653288 -0.025660384 -0.001607779 -0.022452753 -0.019750072 0.004836755 0.027444458 -0.004083678 0.004918784 0.010403063 0.015861130 0.004199407 0.001686322 0.020742614 -0.002623540 -0.002486712 0.003668265 0.004197731 0.000893354 0.003629479 -0.004354590 -0.001136967 -0.001476835 0.006643776 -0.000481914 -0.001917296 -0.006672009 0.002340314 0.021750316 0.000039932 0.000369128 0.003695943 -0.001513676 0.006000852 -0.008403831 -0.004212895 0.003078085 0.002599603 0.000862251 -0.006495127 -0.008149489 0.005426874 -0.001268877 0.001185850 0.002922251 0.003688939 0.001038080 -0.002813442 -0.003809032 -0.001308520 0.001230962 0.002142383 0.003274102 0.003953512 -0.002700724 0.000672464 0.001808916 0.001341340 0.002996199 -0.004373553 0.001996878 0.000133939 -0.001722760 -0.001305213 0.004185013 0.000305658 0.000121356 -0.003653693 0.003288587 0.000077115 -0.003617482 -0.001104338 0.002110275 -0.006201363 -0.000768717 0.001234986 0.003315119 0.003460164 -0.001225784 0.002244793 -0.001309789 -0.000365153 -0.002132103 0.002095318 -0.000463467 -0.001970787 -0.001818054 0.000545306 0.046855899 0.009283101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2185.64384711745 -2185.64388935207 -0.000042234616 -2185.64388859961 0.000000752463 -2185.64388963614 -0.000001036531 -2185.64388965572 -0.000000019580 -2185.64388967597 -0.000000020254 -2185.64388967725 -0.000000001277 -2185.64388967727 -0.000000000025 -2185.64388967733 -0.000000000061 -2185.64388968 9 2.177605444955e+03 -9.291864293739e+03 2.857948028654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.698751 -100.698058 -100.697173 -14.045458 -13.996034 -9.971667 -9.970678 -9.965982 -9.962674 -9.962138 -9.961890 -9.944438 -9.942845 -9.930446 -9.919203 -9.917432 -9.915016 -9.911400 -9.911235 -9.910894 -9.910732 -9.909797 -9.904302 -9.177426 -9.176733 -9.176198 -7.003079 -7.002374 -7.001880 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0.209275 0.222083 0.227325 0.235314 0.236819 0.246184 0.250481 0.254618 0.262559 0.267153 0.278870 0.279790 0.284276 0.292177 0.297860 0.301512 0.305921 0.309793 0.320794 0.324386 0.325921 0.327914 0.331603 0.341395 0.348570 0.354719 0.356982 0.365676 0.368670 0.371211 0.377798 0.381670 0.386581 0.391507 0.393379 0.396659 0.408427 0.410653 0.415636 0.419461 0.420903 0.424055 0.435680 0.436576 0.442737 0.454753 0.461499 0.470057 0.481798 0.487486 0.498708 0.502474 0.516604 0.520034 0.539455 0.548164 0.570733 0.579453 0.585154 0.588918 0.609121 0.612931 0.615743 0.624421 0.634842 0.636667 0.652972 0.664029 0.679430 0.689511 0.693824 0.698417 0.714193 0.726573 0.734670 0.742134 0.751779 0.765670 0.773269 0.784693 0.790671 0.823258 0.855363 0.864599 0.878512 0.886993 0.894076 0.900172 0.911155 0.937840 0.955531 0.959407 0.961488 0.968852 0.972290 1.006987 1.017477 1.036984 1.052799 1.066083 1.067637 1.081529 1.091766 1.097429 1.104101 1.116546 1.122188 1.131476 1.135900 1.159737 1.161196 1.176453 1.186097 1.207316 1.213333 1.241412 1.297606 1.310821 1.367887 1.380977 1.424996 1.441831 1.477400 1.537231 1.551752 5.880445 5.895099 5.895739 5.902469 5.911038 5.911244 5.915592 5.929487 5.931031 8.624408 8.680277 8.809355 22.271951 22.335491 22.463475 22.472964 22.516252 22.547355 22.564478 22.572505 22.589109 22.608956 22.618462 22.620176 22.629185 22.680462 22.696107 22.753809 22.765318 22.804357 31.540205 31.572361 217.494613 217.556655 217.710522 137.017140 137.017141 137.016907 22.046873 22.045470 15.957754 15.957744 15.956890 15.957988 15.957998 15.956723 15.953957 15.956040 15.955275 15.954934 15.955029 15.954902 15.953094 15.953877 15.953313 15.954691 15.953874 15.955633 21.398307 21.398306 21.398075 20.479877 20.479890 20.479165 20.497105 20.497785 20.497094 20.497778 20.497474 20.497482 1.794572 1.882603 1.947620 1.745351 2.231594 2.303277 2.241282 1.711787 1.988545 1.765196 1.616578 1.985336 1.948031 1.565260 1.662243 1.747689 1.591107 1.581180 1.441629 1.532757 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0.48777 -0.00509 -0.20652 0.02991 0.01807 0.03054 0.02219 -0.25484 1.88388 0.50788 -0.59243 -1.33644 -1.41451 -1.34769 -0.52663 -2.05533 0.29491 0.11193 0.09903 2.60498 0.20392 0.11622 -0.01246 -0.00007 -0.00092 -0.00045 -0.00031 -0.08826 -0.00761 -0.04696 -0.00132 0.00147 -0.00264 -0.00154 -0.25678 -0.07101 0.02571 0.00032 0.00187 -0.10068 0.00975 0.13061 0.00105 -0.01713 -0.00057 -0.01805 -0.02269 -0.01552 -0.00648 0.01532 0.00822 -0.07476 0.02040 0.00046 -0.04084 -0.00062 -0.00034 -0.05243 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97393 1.01239 1.08152 0.92711 1.79470 1.80161 1.79112 0.22843 0.22775 0.22864 0.81572 0.90442 0.77085 0.82103 0.97052 0.74507 0.74383 1.22404 0.97394 1.01239 1.08163 0.92711 1.79810 1.80206 1.78725 0.22817 0.22773 0.22891 0.85890 0.91005 0.72205 0.88896 0.97899 0.66711 0.74383 1.22403 0.97452 1.01050 1.08665 0.92836 1.78194 1.80317 1.80250 0.22893 0.22735 0.22793 0.65836 0.92780 0.91364 0.57101 0.97306 0.98393 1.15909 0.83118 0.80761 0.72488 0.94127 1.11596 1.03637 0.02690 0.32269 0.16786 1.15966 0.83039 0.87385 0.76372 0.94751 0.98454 1.00978 -0.01419 0.25932 0.27082 1.17442 0.81405 0.76830 0.31421 0.83319 0.83917 0.89142 -0.10513 0.06083 -0.07525 1.17430 0.81426 0.73424 0.62282 0.94410 0.84612 0.85499 0.23711 0.04497 0.14487 1.17430 0.81426 0.73414 0.62288 0.90167 0.85841 0.88522 0.19143 0.05718 0.17931 1.17428 0.81397 0.74173 0.55879 0.91932 0.85354 0.87253 0.16173 0.27194 0.22797 1.17443 0.81381 0.75530 0.42690 0.92135 0.79559 0.84629 -0.11232 0.07354 -0.04211 1.17429 0.81406 0.74328 0.54700 0.91947 0.84863 0.87552 0.04546 0.23252 0.17381 1.17429 0.81388 0.74664 0.47118 0.89924 0.84848 0.88059 -0.11300 0.05979 -0.09608 1.17440 0.81390 0.75327 0.58495 0.93659 0.79948 0.86842 0.11745 0.19871 0.17706 1.17448 0.81409 0.73541 0.77262 0.86545 0.90713 0.80828 0.20171 0.12115 0.15614 1.17448 0.81409 0.73528 0.77304 0.91382 0.91411 0.75315 0.23171 0.12485 0.12331 1.17418 0.81428 0.72190 0.74269 0.93317 0.90868 0.89172 0.25433 0.20807 0.18719 1.17444 0.81392 0.76585 0.57019 0.92400 0.79193 0.85795 0.04759 0.21827 0.24415 1.17440 0.81408 0.76702 0.36728 0.85292 0.92327 0.79902 -0.06447 -0.08192 0.18703 1.17437 0.81408 0.75249 0.52983 0.91606 0.92101 0.77845 0.05467 0.13960 0.25754 1.17440 0.81405 0.75490 0.55087 0.91331 0.92504 0.76959 0.04160 0.18913 0.23203 1.17438 0.81408 0.75282 0.52591 0.91536 0.92117 0.77916 0.00731 0.08794 0.22687 1.17439 0.81411 0.75415 0.51342 0.92385 0.91330 0.77921 0.03078 0.06322 0.22566 1.17450 0.81401 0.74991 0.64791 0.74261 0.94527 0.84404 -0.04323 0.00327 0.23779 0.51067 0.24900 0.51017 0.21459 0.51074 0.25010 0.51001 0.21257 0.51956 0.25578 0.51868 0.25547 0.51091 0.21346 0.50991 0.19752 0.50922 0.22461 0.51018 0.19719 0.50930 0.22565 0.51262 0.25753 0.50798 0.26004 0.50753 0.25358 0.51675 0.25596 0.51448 0.24189 0.51226 0.23163 0.51178 0.23685 0.51181 0.23414 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 38 39 40 41 42 Cl Cl Cl 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 H H H H H H H -0.062667 -0.061214 -0.067509 -0.133804 -0.085404 0.484790 -0.417780 -0.418810 -0.595791 0.347204 -0.374043 0.314984 -0.424224 -0.556452 -0.557831 -0.836219 -0.408298 0.261372 -0.338104 -0.364924 -0.204995 -0.192068 -0.116080 0.240340 0.275241 0.239159 0.277421 0.224660 0.225852 0.275630 0.292570 0.266172 0.292629 0.265043 0.229842 0.231975 0.238899 0.227293 0.243629 0.256102 0.251363 0.254048 0.00000 1.64612603e+00 4.32325856e-01 5.29881383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1840 1.0989 1.3468 4.5307 -187.2374 -153.6097 -152.2191 -0.1243 -0.4436 16.2114 -22.8820 10.7457 12.1363 -0.1243 -0.4436 16.2114 59.0627 25.9749 7.3371 -102.9063 18.3755 22.5438 -1.1299 4.3311 -1.2715 45.2396 -25012.2594 -2182.8978 -904.4967 30.8723 174.1904 -15.0572 -64.2287 22.8409 -122.0059 -4113.3420 -3811.8108 -495.2788 305.4084 35.9108 -47.7164 0 -2185.6438897 7.876E-9 3.395E-5 -17.0122188,7.989165,9.0230538,-0.0923877,-0.3298095,12.0527596 C01 [X(C18H19Cl3N2)] 1.646126 0.4323259 0.5298814 @ 0.000002134 0.000007777 -0.000000273 -0.000004230 -0.000013652 0.000003167 -0.000004696 -0.000003131 0.000000682 0.000135719 0.000011667 -0.000022542 -0.000037720 -0.000122586 -0.000004801 0.000011753 -0.000009841 0.000009083 -0.000023965 0.000063143 -0.000004211 -0.000045703 -0.000047856 0.000015612 -0.000042943 -0.000009117 -0.000026154 -0.000008577 -0.000011087 0.000025999 -0.000078649 -0.000001478 0.000003976 -0.000030335 -0.000014501 0.000018216 -0.000002607 -0.000016580 -0.000018635 0.000017365 -0.000046946 0.000005780 0.000026060 0.000031923 -0.000003430 -0.000005666 0.000020857 0.000044423 0.000148348 0.000157959 -0.000053240 0.000012245 -0.000005096 -0.000037231 -0.000033297 0.000000184 0.000034477 -0.000075072 0.000008707 0.000008546 0.000026275 -0.000020000 0.000002649 0.000089588 0.000006796 -0.000025050 -0.000020583 0.000026303 0.000005639 0.000029834 0.000017944 0.000011746 0.000019500 -0.000006969 0.000014076 0.000010264 -0.000013825 0.000002611 0.000003026 0.000011135 -0.000019879 -0.000012116 0.000000256 0.000005996 -0.000035224 0.000015814 0.000016484 -0.000008507 0.000006205 0.000005498 -0.000008961 0.000013450 -0.000001367 0.000001494 0.000010093 0.000007113 -0.000012388 -0.000014284 -0.000003072 -0.000005712 -0.000009514 -0.000006385 0.000007713 -0.000005547 -0.000020502 -0.000003921 -0.000013035 -0.000001533 -0.000004482 -0.000004837 -0.000015829 -0.000004718 -0.000035869 0.000041167 -0.000025221 0.000010671 -0.000015800 0.000002963 0.000001825 -0.000002458 -0.000004222 0.000008324 -0.000002576 -0.000004765 -0.000005285 0.000002030 350.56499999999977 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244366 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.56499999999977 0 1 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23277.inp" -scrdir="/scratch/" chk=000244366-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 000244366 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 35 35 35 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 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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 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| 0.000299 0.000070 0.134517 0.026634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2070.6669509687 292 664 292 96 96 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 42 42 42 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 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457122 0.000000 14.656025 14.769241 0.000000 3.322064 3.332917 12.564222 0.000000 8.693515 8.990999 6.064699 6.530023 0.000000 4.277111 4.298753 11.172390 1.403283 5.154751 0.000000 2.829304 3.565016 13.238940 1.471842 7.188582 2.503854 0.000000 3.551643 2.829666 13.520798 1.471306 7.584867 2.505887 2.517386 0.000000 5.235458 4.830465 10.673676 2.473689 4.890379 1.431834 3.825375 2.916188 0.000000 6.391464 6.071013 9.326141 3.772910 3.739034 2.492239 4.996005 4.325041 1.409331 0.000000 4.806709 5.262599 10.330301 2.474531 4.278293 1.434599 2.910682 3.828160 2.445692 2.846850 0.000000 6.751984 6.782258 8.325604 4.288200 2.436398 2.884927 5.206570 5.203534 2.454392 1.433332 2.470641 0.000000 6.026920 6.398320 8.934760 3.746036 2.881066 2.458863 4.308096 4.964602 2.797635 2.451753 1.397439 1.424591 0.000000 1.894592 4.989479 13.434508 2.530000 7.438223 3.278268 1.535302 3.487624 4.568604 5.609077 3.382391 5.665119 4.669292 0.000000 4.980303 1.894106 13.807320 2.529506 8.044063 3.283964 3.489066 1.535477 3.393903 4.687628 4.576761 5.668498 5.583665 4.762468 0.000000 7.519893 6.923163 9.169168 4.994650 4.326497 3.865345 6.335874 5.206520 2.523267 1.522150 4.368355 2.583371 3.867601 6.967379 5.360120 0.000000 8.107355 8.147707 6.884880 5.751366 1.317694 4.348097 6.628297 6.640147 3.808339 2.532282 3.796822 1.463565 2.500780 7.008936 7.034024 3.009949 0.000000 10.078036 10.294965 4.650584 7.926375 1.416051 6.541642 8.601038 8.939206 6.169195 4.913721 5.690359 3.742760 4.292979 8.838769 9.333262 5.189252 2.381988 0.000000 11.045585 10.710340 4.110601 8.634978 2.507500 7.241264 9.439909 9.515037 6.665450 5.326840 6.563199 4.396805 5.196318 9.842676 9.715375 5.266633 2.979639 1.427614 0.000000 10.676358 11.381815 4.108469 8.839856 2.429750 7.492477 9.370625 9.941666 7.265922 6.078228 6.498018 4.829110 5.133710 9.419333 10.465504 6.435843 3.586033 1.423893 2.451393 0.000000 12.404158 12.091067 2.797878 10.043785 3.785351 8.649076 10.831868 10.919431 8.057690 6.702173 7.944565 5.796302 6.566488 11.199698 11.102468 6.523209 4.361708 2.467943 1.410751 2.831158 0.000000 12.071545 12.692640 2.798250 10.219505 3.733590 8.859479 10.770889 11.291907 8.559679 7.312099 7.890231 6.129613 6.516519 10.826520 11.765472 7.497037 4.795301 2.465951 2.833653 1.408819 2.461937 0.000000 12.851611 12.996710 1.826801 10.741004 4.238188 9.350894 11.415986 11.714340 8.885942 7.558430 8.506379 6.513721 7.110120 11.624268 12.033521 7.513703 5.084144 2.823785 2.428630 2.427052 1.408410 1.410023 0.000000 3.797179 3.804009 12.798685 2.124710 6.828841 2.711540 1.108752 3.344077 4.101310 5.091739 2.664334 5.061168 3.994477 2.152634 4.017609 6.515318 6.408738 8.216053 9.059471 8.959532 10.429526 10.343758 10.991967 0.000000 2.955893 2.956965 14.255656 2.101004 8.214595 3.371732 1.102266 2.554572 4.557804 5.827298 3.945944 6.169864 5.337412 2.169411 3.294819 7.074805 7.607907 9.622041 10.404311 10.430225 11.802509 11.825292 12.434073 1.763927 0.000000 3.782056 3.796316 13.283502 2.124344 7.460906 2.712714 3.343309 1.109000 2.669773 4.000866 4.104044 5.052076 5.054034 4.014468 2.153428 4.668237 6.423860 8.770707 9.314885 9.779947 10.697859 11.102482 11.497356 4.203280 3.540166 0.000000 2.948515 2.949504 14.490167 2.101092 8.502822 3.372292 2.554699 1.102374 3.949693 5.353745 4.557557 6.165781 5.796908 3.293121 2.170102 6.247120 7.614570 9.879712 10.523568 10.816444 11.929572 12.186932 12.675420 3.540967 2.242442 1.763113 0.000000 5.333855 4.575028 11.448216 2.725723 5.841812 2.195385 4.192783 2.568958 1.094089 2.143819 3.447584 3.430450 3.891433 5.001211 2.868141 2.667367 4.672932 7.054554 7.430413 8.194878 8.795010 9.448119 9.693269 4.651756 4.720765 2.070972 3.609123 0.000000 4.569438 5.370479 10.857957 2.739927 4.897464 2.206159 2.577527 4.206730 3.451743 3.939726 1.093369 3.445071 2.146724 2.869587 5.018274 5.461495 4.647403 6.282350 7.254620 6.934768 8.597345 8.328980 9.051767 2.077311 3.617922 4.664495 4.732759 4.376670 0.000000 6.657458 7.230861 8.386861 4.639457 2.513195 3.455312 4.955865 5.946524 3.892453 3.432386 2.168888 2.158893 1.095056 5.162804 6.576599 4.737741 2.674485 3.848226 4.917644 4.479355 6.206668 5.865459 6.585748 4.481032 6.001076 6.091509 6.715607 4.986044 2.475262 0.000000 2.424820 5.716699 12.544593 2.778339 6.615943 3.052574 2.209828 3.905373 4.269549 5.104862 2.880592 5.001633 3.991218 1.099177 5.238842 6.482863 6.259082 7.993403 9.065885 8.496991 10.394847 9.898420 10.746944 2.611046 3.103787 4.216691 3.936623 4.856280 2.426676 4.413167 0.000000 2.428426 5.480238 14.005132 3.475530 8.088101 4.227951 2.192142 4.414873 5.580722 6.575995 4.118544 6.498404 5.367409 1.101213 5.572986 7.979690 7.791328 9.467580 10.525417 9.954859 11.857473 11.351496 12.212942 2.460954 2.538598 5.040130 4.096370 6.051168 3.369149 5.695061 1.812974 0.000000 5.701298 2.424043 12.945853 2.770222 7.329840 3.053902 3.896237 2.208933 2.895221 4.011727 4.272677 5.005475 5.075339 5.230678 1.099077 4.608737 6.289410 8.560507 8.837975 9.759285 10.207125 11.016508 11.197296 4.206719 3.927621 2.617455 3.102846 2.435085 4.863623 6.073871 5.543143 6.071590 0.000000 5.475276 2.427661 14.554805 3.474838 8.894673 4.228153 4.420540 2.192749 4.120884 5.367083 5.584491 6.489311 6.541141 5.576559 1.101264 5.800017 7.810406 10.148121 10.459037 11.312605 11.827113 12.588822 12.802761 5.047062 4.106146 2.456518 2.545543 3.359105 6.066477 7.567249 6.082036 6.391950 1.813514 0.000000 7.380945 6.553015 10.199637 4.920600 5.411618 4.032232 6.354390 4.814519 2.600490 2.174448 4.849319 3.491276 4.626027 7.052561 4.855163 1.103082 4.095446 6.291768 6.327456 7.533119 7.554045 8.587148 8.575786 6.674992 6.962939 4.160846 5.825935 2.271586 5.926050 5.591582 6.694503 8.106695 4.166993 5.111692 0.000000 8.438361 7.279388 8.675200 5.686260 4.269417 4.529781 6.991803 5.926002 3.264338 2.189426 4.901498 2.921616 4.253382 7.747840 5.851153 1.106221 3.007596 4.944399 4.750902 6.292741 5.954622 7.245093 7.080113 7.039320 7.705649 5.502366 7.005860 3.437964 5.973221 5.009186 7.290274 8.717042 4.957312 6.296424 1.781828 0.000000 7.869387 7.882921 8.732072 5.684039 4.240101 4.527270 6.981696 5.931523 3.266196 2.187776 4.895611 2.916437 4.247510 7.413270 6.263223 1.105884 3.002620 4.954490 5.067366 6.088519 6.232859 7.083480 7.125247 7.204066 7.784071 5.278107 6.911192 3.443030 5.966541 5.002034 6.806725 8.431009 5.599560 6.666743 1.781274 1.780541 0.000000 8.759903 8.586485 6.667084 6.346185 2.114601 4.963425 7.374951 7.044651 4.130843 2.729043 4.664832 2.198141 3.478106 7.813007 7.330702 2.592409 1.108892 2.637569 2.759374 3.924130 4.058667 4.923649 4.955485 7.242087 8.306346 6.703523 8.061277 4.801802 5.600653 3.772276 7.091894 8.663646 6.526884 7.992751 3.685464 2.393951 2.411029 0.000000 10.836385 10.054113 4.966176 8.212812 2.769491 6.840457 9.115335 8.986107 6.145506 4.812121 6.326123 4.085577 5.037390 9.667445 9.044682 4.613120 2.796712 2.190742 1.095918 3.447540 2.168453 3.928901 3.419878 8.759260 10.020172 8.789267 10.033570 6.825516 7.104088 4.952848 8.975161 10.401370 8.111285 9.742505 5.621852 3.935902 4.563333 2.373450 0.000000 10.127560 11.266028 4.978002 8.563177 2.616743 7.276237 8.963246 9.741743 7.222021 6.161725 6.180132 4.844988 4.895951 8.861235 10.397788 6.716918 3.828158 2.168870 3.436417 1.094203 3.925144 2.179977 3.426676 8.554883 10.044352 9.611205 10.542063 8.200812 6.491000 4.128214 7.898082 9.328513 9.782715 11.280875 7.793417 6.732361 6.369711 4.379832 4.343893 0.000000 13.185998 12.535444 2.924513 10.685612 4.684033 9.301369 11.541824 11.476290 8.611114 7.246628 8.695711 6.481715 7.348403 12.004652 11.539059 6.895757 5.081691 3.462317 2.182515 3.925015 1.094139 3.449396 2.176533 11.144587 12.473178 11.240319 12.518363 9.267227 9.395982 7.071448 11.242539 12.692242 10.591868 12.211169 7.861154 6.195538 6.642323 4.619390 2.504996 5.018924 0.000000 12.626853 13.545690 2.925671 10.974968 4.609563 9.643607 11.440855 12.094230 9.425221 8.219404 8.608047 7.000510 7.269465 11.383568 12.644996 8.460744 5.727920 3.459247 3.927345 2.180777 3.449407 1.093746 2.178449 11.004135 12.511671 11.909932 12.946886 10.337098 8.960224 6.538375 10.420375 11.847625 11.937452 13.487260 9.547319 8.270626 8.001427 5.917201 5.022473 2.525003 4.346872 0.000000 C18H19Cl3N2 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 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:16,13,21,22,19,20,11,14,15,7,8,9,17,10,12,23,18,6,1,2,3,5,4/E:(3,4)(5,6)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:42ClClClNN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4642488 0.0541088 0.0510802 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= 17766 NPrTT= 87273 LenC2= 13416 LenP2D= 40575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2185.32760292325 -2185.40788283129 -0.080279908046 -2185.55431646768 -0.146433636391 -2184.61078056414 0.943535903542 -2185.51713419644 -0.906353632302 -2185.63997054144 -0.122836344997 -2185.64310076041 -0.003130218971 -2185.64338633096 -0.000285570548 -2185.64356763340 -0.000181302439 -2185.64357537510 -0.000007741700 -2185.64385898692 -0.000283611825 -2185.64385867209 0.000000314833 -2185.64385926988 -0.000000597785 -2185.64385960122 -0.000000331349 -2185.64385964158 -0.000000040358 -2185.64385964383 -0.000000002250 -2185.64385964401 -0.000000000178 -2185.64385964404 -0.000000000031 -2185.64385964402 0.000000000026 -2185.64385964 19 2.177605871914e+03 -9.291866173254e+03 2.857949490727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589389. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.82D+03 3.81D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.63D+02 3.73D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.17D+00 1.90D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.41D-03 5.70D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 92 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.94D-07 4.33D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 10 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.30D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 5.92D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.822 4.992 199.579 -4.897 -25.419 156.489 942.151 19.992 370.153 -17.945 -71.049 287.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4309.800S 2018-01-24T16:13:45.000+01:00 -100.69871 -100.69804 -100.69717 -14.04544 -13.99603 -9.97167 -9.97068 -9.96598 -9.96268 -9.96214 -9.96189 -9.94444 -9.94284 -9.93043 -9.91920 -9.91743 -9.91501 -9.91138 -9.91123 -9.91088 -9.91073 -9.90978 -9.90430 -9.17739 -9.17672 -9.17619 -7.00304 -7.00236 -7.00187 -6.98971 -6.98929 -6.98905 -6.98863 -6.98826 -6.98794 -0.89404 -0.85530 -0.80180 -0.78914 -0.78600 -0.77352 -0.75034 -0.71696 -0.70898 -0.69750 -0.68737 -0.66982 -0.65028 -0.63240 -0.60509 -0.58897 -0.56889 -0.55622 -0.55077 -0.52578 -0.50765 -0.48693 -0.48218 -0.46622 -0.44477 -0.43799 -0.43242 -0.42794 -0.41749 -0.41181 -0.40747 -0.39976 -0.39477 -0.38800 -0.38672 -0.38481 -0.37894 -0.37303 -0.37181 -0.35662 -0.35074 -0.34841 -0.34332 -0.33628 -0.33293 -0.32777 -0.32277 -0.30997 -0.30488 -0.28669 -0.26853 -0.26786 -0.26383 -0.26353 -0.26293 -0.25238 -0.23601 -0.23033 -0.22585 -0.19517 -0.17745 -0.08879 -0.04963 -0.04602 -0.04044 -0.03581 -0.02673 -0.00946 0.01049 0.06057 0.07491 0.07686 0.08075 0.08605 0.09499 0.09818 0.10117 0.10316 0.10487 0.11396 0.11880 0.12294 0.13423 0.13872 0.13931 0.14689 0.15109 0.15440 0.15703 0.16229 0.16401 0.16738 0.17349 0.18293 0.19044 0.19589 0.20818 0.20929 0.22207 0.22736 0.23534 0.23682 0.24621 0.25049 0.25463 0.26259 0.26719 0.27887 0.27980 0.28431 0.29217 0.29790 0.30150 0.30593 0.30980 0.32077 0.32441 0.32593 0.32791 0.33161 0.34140 0.34857 0.35473 0.35698 0.36568 0.36870 0.37122 0.37780 0.38167 0.38660 0.39150 0.39340 0.39667 0.40854 0.41066 0.41569 0.41955 0.42095 0.42405 0.43570 0.43657 0.44272 0.45477 0.46147 0.47007 0.48177 0.48747 0.49868 0.50248 0.51661 0.52004 0.53949 0.54819 0.57074 0.57946 0.58516 0.58895 0.60912 0.61298 0.61572 0.62442 0.63485 0.63668 0.65299 0.66401 0.67942 0.68954 0.69384 0.69844 0.71418 0.72657 0.73466 0.74213 0.75178 0.76569 0.77329 0.78468 0.79070 0.82326 0.85536 0.86461 0.87851 0.88697 0.89407 0.90017 0.91114 0.93784 0.95553 0.95942 0.96154 0.96886 0.97230 1.00701 1.01752 1.03697 1.05284 1.06608 1.06764 1.08156 1.09177 1.09742 1.10411 1.11652 1.12218 1.13145 1.13589 1.15974 1.16120 1.17645 1.18610 1.20732 1.21338 1.24140 1.29765 1.31082 1.36788 1.38097 1.42503 1.44182 1.47744 1.53722 1.55182 5.88044 5.89516 5.89573 5.90249 5.91105 5.91127 5.91560 5.92952 5.93107 8.62444 8.68030 8.80936 22.27196 22.33550 22.46347 22.47296 22.51626 22.54736 22.56448 22.57250 22.58912 22.60895 22.61847 22.62018 22.62919 22.68047 22.69612 22.75382 22.76532 22.80437 31.54022 31.57236 217.49464 217.55668 217.71053 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 38 39 40 41 42 Cl Cl Cl 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 H H H H H H H -0.062599 -0.061157 -0.067482 -0.133873 -0.085447 0.484438 -0.417984 -0.418812 -0.595753 0.347470 -0.373884 0.315132 -0.424382 -0.556627 -0.557985 -0.836362 -0.408289 0.261479 -0.338166 -0.364899 -0.204889 -0.192137 -0.116144 0.240450 0.275305 0.239215 0.277451 0.224668 0.225851 0.275633 0.292623 0.266203 0.292689 0.265081 0.229871 0.231984 0.238909 0.227309 0.243626 0.256093 0.251326 0.254067 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 Cl Cl Cl N N C C C C C C C C C C C C C C C C C C -0.062599 -0.061157 -0.067482 -0.133873 -0.085447 0.484438 0.097771 0.097854 -0.371085 0.347470 -0.148033 0.315132 -0.148749 0.002199 -0.000216 -0.135597 -0.180980 0.261479 -0.094541 -0.108807 0.046437 0.061930 -0.116144 0.00000 -1.64542809e+00 -5.18099126e-01 4.48861653e-01 5.46822364e+02 4.99169321e+00 1.99578960e+02 -4.89733701e+00 -2.54188942e+01 1.56488553e+02 -8.9630 0.0010 0.0012 0.0017 0.3004 3.0682 16.3198 22.7005 30.0811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2641 22.6072 30.0752 31.8134 42.6330 60.8414 73.3139 85.1307 91.4293 110.9907 135.1545 154.3188 156.5437 175.1501 194.3234 197.1478 224.2646 247.2477 280.2058 283.4586 324.9197 373.6904 375.6994 381.1291 392.4710 413.2137 442.3506 459.8823 469.0445 503.4053 511.0290 530.7615 546.0866 554.4858 599.1522 601.8594 608.0611 624.8347 647.2216 680.9100 706.7839 742.7997 787.8221 809.1593 820.7004 825.6497 827.1381 857.7729 861.1380 870.7153 919.4509 926.2147 936.6778 950.6600 957.5339 966.4813 987.9062 991.6179 997.6089 1007.8342 1039.8722 1042.1302 1054.9713 1068.5906 1102.5033 1104.4610 1164.3050 1166.1999 1170.2470 1180.1570 1195.1381 1197.4899 1238.5953 1260.9644 1275.1064 1284.8331 1295.6653 1303.1906 1307.0369 1345.8011 1352.1747 1354.3254 1363.2645 1381.0416 1394.8738 1399.6295 1403.0563 1438.9102 1441.6501 1445.5503 1465.4114 1471.3133 1472.4284 1483.3484 1495.6027 1518.3669 1548.0410 1565.2643 1572.3151 1602.8310 1629.5101 2970.5033 2979.1228 2979.3293 2983.9143 3056.4996 3056.7521 3056.7860 3075.5508 3081.8882 3083.9326 3136.1988 3143.4839 3145.2706 3145.7974 3151.1955 3155.0170 3165.8729 3166.5056 3176.2382 12.5773 5.1608 9.0720 7.2185 9.6519 5.1420 6.1604 6.4691 5.6878 3.9254 4.2904 1.5333 3.1254 3.2257 3.4335 3.3344 5.4247 4.0900 5.0520 3.7065 4.4914 4.9046 5.3561 3.2110 2.8586 2.9689 3.3219 3.1551 3.2934 3.3016 3.4979 2.9711 3.3050 3.7810 3.4258 4.4224 3.8785 7.0371 5.7129 5.3045 3.4304 3.0955 3.9502 1.4226 1.5689 2.5862 1.6637 1.4773 3.5763 1.8137 1.9413 2.5825 1.3505 2.2077 1.3644 1.5196 1.4701 3.3489 1.6348 1.8480 2.4148 1.6960 1.6038 2.7295 1.3616 2.3484 1.1718 1.3259 1.5049 1.7527 1.8285 1.7592 1.4036 1.5217 1.7593 1.2919 1.4888 1.3318 1.1830 2.7642 1.5757 1.4556 2.7590 1.8502 1.3958 2.8010 2.5286 1.3872 1.1188 1.6219 1.5508 1.5149 1.0580 1.3536 1.2050 2.5041 7.2633 7.4071 5.8828 6.1883 6.4400 1.0786 1.0534 1.0585 1.0684 1.0583 1.0586 1.0969 1.0935 1.0932 1.0985 1.0885 1.0945 1.1071 1.1036 1.0913 1.0884 1.0959 1.0955 1.0976 0.0020 0.0016 0.0048 0.0043 0.0103 0.0112 0.0195 0.0276 0.0280 0.0285 0.0462 0.0215 0.0451 0.0583 0.0764 0.0764 0.1607 0.1473 0.2337 0.1755 0.2794 0.4035 0.4454 0.2748 0.2594 0.2987 0.3830 0.3932 0.4269 0.4930 0.5382 0.4931 0.5807 0.6849 0.7246 0.9438 0.8449 1.6187 1.4100 1.4490 1.0097 1.0063 1.4445 0.5488 0.6226 1.0387 0.6706 0.6404 1.5625 0.8102 0.9669 1.3053 0.6981 1.1755 0.7371 0.8363 0.8454 1.9402 0.9586 1.1059 1.5385 1.0852 1.0517 1.8364 0.9751 1.6878 0.9359 1.0625 1.2143 1.4383 1.5388 1.4863 1.2687 1.4255 1.6853 1.2565 1.4726 1.3326 1.1908 2.9497 1.6974 1.5730 3.0210 2.0791 1.6001 3.2329 2.9327 1.6923 1.3701 1.9969 1.9622 1.9321 1.3515 1.7549 1.5880 3.4014 10.2553 10.6923 8.5687 9.3669 10.0752 5.6077 5.5081 5.5359 5.6049 5.8250 5.8276 6.0385 6.0941 6.1176 6.1553 6.3078 6.3724 6.4526 6.4346 6.3847 6.3830 6.4716 6.4715 6.5239 0.1103 0.2012 0.2897 0.9855 0.2682 0.2543 4.2852 2.0121 4.3420 3.3663 3.4966 0.3612 4.1716 1.2474 2.3420 0.3965 2.7755 5.4549 2.2177 2.6033 7.7150 12.2993 8.4192 1.3898 6.7601 1.6172 1.1014 10.8107 19.8100 8.6350 19.6757 13.3950 14.1429 0.7749 7.2169 12.2157 24.1459 0.3358 13.2083 19.6537 2.1273 2.9379 20.7043 13.6503 10.7546 19.0047 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