Gaussian 09 GINC-KIMIK2022 CBGUSER 000238641 EM64L-G09RevD.01 11-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 236.13939999999985 0 1 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-895.inp" -scrdir="/scratch/" chk=000238641.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 000238641 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 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 12 30 12 6 6 7 13 27 18 8 9 12 10 19 20 11 21 22 11 23 24 25 26 14 15 16 28 17 29 18 31 18 32 1.3706 0.9981 1.2066 1.2236 1.2229 1.4784 1.3937 1.0209 1.4608 1.5541 1.5518 1.5514 1.535 1.1045 1.1087 1.5348 1.1076 1.1071 1.5366 1.1032 1.1053 1.1033 1.1058 1.4254 1.4173 1.3832 1.0874 1.3853 1.0921 1.4102 1.0968 1.4093 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 13 3 3 4 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 1 1 2 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 13 27 27 4 18 18 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 2 7 7 14 15 15 16 28 28 17 29 29 18 31 31 18 32 32 16 17 17 112.5765 126.3928 115.3213 118.0125 124.1524 117.874 117.9735 109.887 113.1961 107.1472 106.8565 110.2923 109.4775 106.7938 112.3787 110.5676 111.625 110.8114 104.739 106.6917 111.9275 110.6057 111.447 110.5778 105.6595 106.0972 111.5231 110.7339 111.6674 110.6086 106.287 106.2127 111.4661 110.6321 111.7026 110.7226 106.1809 120.2788 111.0738 128.6474 117.1795 123.1159 119.6931 119.9469 120.3591 119.694 119.8662 121.0156 119.0955 119.9693 120.8723 119.1582 120.1637 120.6369 119.1992 119.7429 119.9011 120.3556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 13 13 13 27 27 27 7 7 27 27 3 3 4 4 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 31 31 15 15 32 32 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 7 7 7 7 7 7 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 7 8 9 12 8 9 12 14 15 14 15 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 16 28 16 28 17 29 17 29 18 31 18 31 18 32 18 32 6 17 6 17 6 16 6 16 2.0061 -178.0419 -170.5275 -51.1543 69.6331 3.3074 122.6806 -116.532 171.4589 -9.7834 -2.2282 176.5294 0.2988 -179.4614 -179.595 0.6448 115.1569 -7.565 -124.2038 -8.0228 -130.7447 112.6165 -126.9368 110.3413 -6.2975 -130.2293 107.6164 -9.9136 -9.1291 -131.2834 111.1866 110.3127 -11.8416 -129.3716 79.6582 -100.3948 -39.9214 140.0256 -157.225 22.7219 22.1179 143.914 -97.9454 145.3095 -92.8943 25.2463 -98.3655 23.4307 141.5713 22.8418 144.722 -97.3721 145.2984 -92.8214 25.0844 -97.4918 24.3884 142.2943 -27.9318 -149.6612 92.2234 -149.6357 88.635 -29.4804 92.213 -29.5164 -147.6318 179.3568 -0.6552 0.5546 -179.4574 -179.2576 -1.0073 -0.5298 177.7205 0.0183 179.8623 -179.9698 -0.1258 -0.0661 179.7818 -178.35 1.4979 179.6213 -0.6196 -0.2254 179.5337 -179.5959 0.6454 0.554 -179.2047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8267 LenP2D= 27305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00147 0.00451 0.00832 0.00888 0.01103 0.01638 0.01769 0.01856 0.01968 0.01991 0.02009 0.02053 0.02095 0.02100 0.02158 0.02169 0.02264 0.02920 0.03909 0.04081 0.04486 0.04899 0.05114 0.05271 0.05308 0.05570 0.05945 0.06171 0.06669 0.06987 0.07072 0.07162 0.07591 0.08849 0.09282 0.09890 0.11084 0.13064 0.15619 0.15866 0.15993 0.15998 0.16005 0.16063 0.17762 0.20822 0.21798 0.22049 0.22798 0.23053 0.24287 0.24766 0.24977 0.25006 0.25010 0.25387 0.26455 0.27287 0.27509 0.28053 0.29362 0.31674 0.32717 0.32872 0.32990 0.33039 0.33101 0.33206 0.33336 0.33343 0.33951 0.34012 0.34476 0.34747 0.35124 0.37227 0.39696 0.41272 0.43254 0.43459 0.44234 0.46220 0.47954 0.48448 0.48994 0.51798 0.66914 0.93901 0.97566 RFO step: Lambda=-6.40743022D-08. 1 2 3 0.00282195 0.00000434 0.00000000 0.00001062 0.00001017 0.00001017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.64000 1.88142 2.36091 2.45241 2.45160 2.78636 2.62388 1.92954 2.76668 2.96723 2.97223 2.92356 2.91922 2.08843 2.08956 2.94766 2.08363 2.08311 2.92722 2.08596 2.09103 2.08513 2.09040 2.70731 2.70597 2.64151 2.07232 2.64911 2.06538 2.67915 2.06562 2.67263 2.06612 1.91224 2.19927 2.02499 2.03630 2.15534 2.06282 2.06502 1.88830 1.96093 1.94205 1.81757 1.88842 1.95960 1.81538 1.95228 1.90453 2.01044 1.90772 1.87172 1.86057 1.93030 1.90190 1.94970 1.93415 1.88708 1.78699 1.95932 1.93013 1.97342 1.92993 1.88379 1.83125 1.95607 1.92215 1.96742 1.91135 1.87573 2.13512 1.94145 2.20512 2.07253 2.14187 2.06878 2.11286 2.08200 2.08833 2.10173 2.10647 2.07494 2.08250 2.12191 2.07877 2.09203 2.11440 2.07675 2.08603 2.08870 2.10844 0.03096 3.11723 -3.12593 -1.12922 1.08499 0.25138 2.24810 -1.82087 -3.10483 0.04038 -0.20031 2.94490 0.00250 -3.13489 -3.13872 0.00708 1.54766 -0.63302 -2.70115 -0.54167 -2.72235 1.49270 -2.62953 1.47297 -0.59516 -1.90417 2.25618 0.18409 0.13529 -1.98754 2.22355 2.17424 0.05141 -2.02068 0.72544 -2.47419 -1.34675 1.73680 2.94038 -0.25925 0.74249 2.86410 -1.31408 2.88544 -1.27614 0.82886 -1.28965 0.83196 2.93696 0.31876 2.45939 -1.73664 2.42923 -1.71332 0.37384 -1.74848 0.39215 2.47931 -0.65379 -2.78707 1.40893 -2.76571 1.38421 -0.70298 1.40292 -0.73035 -2.81754 -3.13613 0.00498 0.00200 -3.14007 3.13478 -0.01737 -0.00320 3.12784 0.00244 -3.14130 -3.13867 0.00077 -0.00006 3.13733 -3.13128 0.00611 3.14004 -0.00580 0.00055 3.13789 -3.14123 0.00462 0.00448 -3.13285 0.00008 0.00001 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 -0.00010 -0.00005 -0.00006 -0.00005 0.00005 0.00001 0.00008 0.00023 0.00007 0.00010 0.00009 -0.00001 0.00002 -0.00026 0.00000 0.00003 -0.00011 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00021 -0.00002 -0.00008 0.00003 -0.00001 -0.00002 0.00026 0.00006 0.00007 0.00014 -0.00039 -0.00014 0.00025 -0.00008 0.00013 0.00006 -0.00016 -0.00020 -0.00005 0.00048 -0.00029 0.00002 -0.00024 0.00007 -0.00011 -0.00001 0.00004 0.00010 -0.00002 -0.00001 -0.00033 -0.00001 0.00005 0.00017 0.00008 0.00005 0.00009 -0.00007 -0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00009 -0.00022 -0.00045 -0.00009 -0.00018 0.00099 0.00135 0.00126 0.00140 0.00153 -0.00003 0.00010 -0.00001 -0.00001 0.00008 0.00008 0.00287 0.00268 0.00289 0.00261 0.00242 0.00262 0.00288 0.00269 0.00290 -0.00400 -0.00427 -0.00446 -0.00358 -0.00385 -0.00404 -0.00402 -0.00429 -0.00449 -0.00029 -0.00042 -0.00040 -0.00054 -0.00027 -0.00040 -0.00063 -0.00058 -0.00057 -0.00052 -0.00047 -0.00046 -0.00085 -0.00080 -0.00079 0.00327 0.00325 0.00334 0.00384 0.00382 0.00391 0.00378 0.00376 0.00385 -0.00163 -0.00150 -0.00172 -0.00160 -0.00147 -0.00169 -0.00165 -0.00152 -0.00174 0.00010 0.00018 -0.00002 0.00005 -0.00010 0.00004 0.00003 0.00017 -0.00001 0.00005 -0.00008 -0.00002 -0.00001 0.00005 -0.00015 -0.00010 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00007 -0.00007 0.00013 0.00001 -0.00003 0.00006 0.00005 0.00009 0.00000 0.00000 0.00009 -0.00013 -0.00012 -0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00016 -0.00005 0.00007 -0.00007 -0.00002 0.00001 0.00001 0.00007 0.00003 -0.00007 0.00002 -0.00004 -0.00001 0.00009 -0.00003 -0.00005 -0.00002 -0.00006 0.00006 0.00001 -0.00006 0.00004 -0.00008 0.00012 -0.00003 0.00001 -0.00015 0.00016 -0.00010 0.00013 -0.00004 0.00014 -0.00007 -0.00002 -0.00009 0.00004 0.00001 0.00002 -0.00008 0.00006 0.00001 -0.00001 0.00001 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0.00152 0.00143 -0.00088 -0.00103 -0.00106 -0.00075 -0.00090 -0.00093 -0.00107 -0.00122 -0.00125 0.00272 0.00265 0.00267 0.00318 0.00311 0.00314 0.00310 0.00303 0.00306 -0.00112 -0.00095 -0.00114 -0.00087 -0.00069 -0.00088 -0.00088 -0.00071 -0.00090 0.00007 0.00021 0.00012 0.00026 -0.00004 0.00006 -0.00010 0.00001 -0.00006 0.00003 -0.00020 -0.00011 0.00002 0.00009 -0.00009 -0.00002 0.00001 -0.00002 -0.00009 -0.00011 0.00001 0.00004 -0.00005 -0.00002 2.64025 1.88143 2.36078 2.45242 2.45159 2.78639 2.62393 1.92955 2.76685 2.96734 2.97218 2.92364 2.91927 2.08842 2.08961 2.94736 2.08368 2.08313 2.92714 2.08598 2.09103 2.08517 2.09039 2.70728 2.70600 2.64153 2.07234 2.64914 2.06536 2.67910 2.06561 2.67257 2.06611 1.91211 2.19902 2.02506 2.03616 2.15536 2.06282 2.06500 1.88862 1.96101 1.94206 1.81778 1.88798 1.95944 1.81577 1.95215 1.90461 2.01047 1.90749 1.87160 1.86060 1.93071 1.90162 1.94962 1.93402 1.88713 1.78691 1.95915 1.93032 1.97341 1.93005 1.88374 1.83110 1.95598 1.92216 1.96749 1.91146 1.87579 2.13522 1.94130 2.20516 2.07258 2.14185 2.06875 2.11290 2.08197 2.08831 2.10175 2.10657 2.07482 2.08242 2.12192 2.07884 2.09198 2.11436 2.07684 2.08598 2.08865 2.10855 0.03110 3.11728 -3.12677 -1.12958 1.08449 0.25222 2.24941 -1.81971 -3.10262 0.04254 -0.19975 2.94541 0.00251 -3.13485 -3.13878 0.00704 1.55049 -0.63040 -2.69834 -0.53919 -2.72008 1.49516 -2.62675 1.47554 -0.59240 -1.90788 2.25232 0.18009 0.13211 -1.99087 2.22009 2.17058 0.04760 -2.02463 0.72697 -2.47275 -1.34533 1.73813 2.94190 -0.25782 0.74161 2.86308 -1.31514 2.88469 -1.27704 0.82793 -1.29072 0.83074 2.93571 0.32147 2.46204 -1.73397 2.43241 -1.71021 0.37697 -1.74538 0.39518 2.48236 -0.65492 -2.78801 1.40779 -2.76657 1.38352 -0.70387 1.40203 -0.73106 -2.81844 -3.13606 0.00519 0.00212 -3.13981 3.13474 -0.01730 -0.00330 3.12785 0.00238 -3.14127 -3.13888 0.00066 -0.00003 3.13742 -3.13137 0.00608 3.14005 -0.00582 0.00046 3.13778 -3.14122 0.00466 0.00443 -3.13288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.009917 0.002822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460581e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 12 30 12 6 6 7 13 27 18 8 9 12 10 19 20 11 21 22 11 23 24 25 26 14 15 16 28 17 29 18 31 18 32 1.397 0.9956 1.2493 1.2978 1.2973 1.4745 1.3885 1.0211 1.4641 1.5702 1.5728 1.5471 1.5448 1.1052 1.1057 1.5598 1.1026 1.1023 1.549 1.1038 1.1065 1.1034 1.1062 1.4326 1.4319 1.3978 1.0966 1.4019 1.093 1.4177 1.0931 1.4143 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 13 3 3 4 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 1 1 2 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 13 27 27 4 18 18 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 2 7 7 14 15 15 16 28 28 17 29 29 18 31 31 18 32 32 16 17 17 109.5633 126.0088 116.0236 116.6712 123.4922 118.191 118.3168 108.1919 112.3529 111.271 104.1392 108.1984 112.2771 104.0138 111.8576 109.1213 115.19 109.3043 107.2417 106.6029 110.5982 108.9709 111.7098 110.8189 108.1217 102.3871 112.2605 110.5882 113.0687 110.5771 107.933 104.923 112.0745 110.1312 112.7248 109.5123 107.4716 122.3332 111.2369 126.3442 118.7471 122.72 118.5326 121.0578 119.2895 119.6526 120.4205 120.6917 118.8851 119.3185 121.5767 119.1047 119.8647 121.146 118.9888 119.5207 119.6739 120.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 13 13 13 27 27 27 7 7 27 27 3 3 4 4 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 31 31 15 15 32 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 7 7 7 7 7 7 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 7 8 9 12 8 9 12 14 15 14 15 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 16 28 16 28 17 29 17 29 18 31 18 31 18 32 18 32 6 17 6 17 6 16 6 1.774 178.6039 -179.1028 -64.6996 62.1656 14.4032 128.8064 -104.3284 -177.8937 2.3137 -11.477 168.7304 0.1433 -179.6158 -179.8352 0.4057 88.6745 -36.2694 -154.7644 -31.0356 -155.9794 85.5256 -150.661 84.3951 -34.0999 -109.1011 129.2695 10.5474 7.7516 -113.8778 127.4001 124.575 2.9455 -115.7766 41.5649 -141.7608 -77.1628 99.5115 168.4715 -14.8542 42.5417 164.101 -75.2913 165.3234 -73.1173 47.4904 -73.8915 47.6678 168.2755 18.2635 140.9127 -99.502 139.1847 -98.1661 21.4193 -100.1807 22.4685 142.0538 -37.4597 -159.6871 80.7258 -158.4634 79.3091 -40.278 80.3813 -41.8462 -161.4333 -179.6871 0.2855 0.1144 -179.913 179.6098 -0.995 -0.1833 179.2119 0.1398 -179.9834 -179.8327 0.0441 -0.0032 179.7559 -179.4092 0.3498 179.9113 -0.3324 0.0314 179.7877 -179.9791 0.2649 0.2566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236559 0.000000 8.439934 7.720757 0.000000 8.073617 6.839154 2.161661 0.000000 3.022134 3.297883 6.305451 6.330813 0.000000 7.644915 6.704617 1.223556 1.222948 5.652218 0.000000 2.411301 2.490128 7.477171 7.165922 1.478381 6.676955 0.000000 2.752038 3.634004 8.765538 8.637424 2.482738 8.063114 1.554114 0.000000 3.713245 2.907004 7.619379 7.055091 2.529995 6.724656 1.551788 2.494386 0.000000 4.127517 4.494907 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85944 0.94911 0.87773 1.25303 1.21463 1.00200 0.49151 0.42585 0.20757 1.13245 0.85920 0.97317 0.83463 1.03199 1.07780 1.30339 0.34388 0.20067 0.44291 1.13258 0.85896 0.97936 0.90536 1.18636 1.09626 1.07227 0.33184 0.27777 0.36797 1.13258 0.85896 0.97965 0.90496 1.33613 0.96159 1.05706 0.41900 0.19654 0.35814 1.15910 0.83114 0.81235 0.76503 0.94821 0.96987 1.19792 0.11042 0.19211 0.48924 1.15948 0.83053 0.90000 0.55654 1.03035 0.96948 0.98841 0.18501 0.05751 0.29198 1.17440 0.81388 0.73602 0.51335 0.83038 0.83907 0.88762 -0.03162 -0.05772 -0.03533 1.17427 0.81415 0.72288 0.66187 0.85710 0.90029 0.91438 0.13918 0.22507 0.15038 1.17426 0.81418 0.72114 0.65946 0.89641 0.93099 0.84974 0.12946 0.22656 0.11122 1.17428 0.81425 0.72529 0.60611 0.91317 0.89312 0.85991 0.20453 0.13919 0.10061 1.17428 0.81422 0.72393 0.62170 0.86219 0.88697 0.91734 0.10533 0.13703 0.21878 1.17461 0.81379 0.81099 0.22460 0.73357 0.87744 0.84619 0.17133 0.12965 0.08991 1.17442 0.81406 0.77251 0.30020 0.84385 0.95141 0.77609 -0.05305 -0.24011 0.17740 1.17428 0.81410 0.74453 0.54953 0.91579 0.91993 0.81600 0.10092 0.13983 0.26029 1.17426 0.81408 0.74899 0.50986 0.93886 0.91511 0.80814 0.04180 0.08774 0.23901 1.17437 0.81404 0.75524 0.54746 0.94318 0.93071 0.74843 0.11652 0.11496 0.20894 1.17437 0.81398 0.75236 0.58665 0.92537 0.95224 0.74395 0.11900 0.14575 0.21937 1.17429 0.81403 0.76193 0.34948 0.79159 0.94249 0.87430 -0.03648 -0.24164 0.22126 0.51576 0.26614 0.50981 0.23131 0.51001 0.23236 0.51092 0.24234 0.51541 0.25119 0.51567 0.26527 0.51513 0.25182 0.51545 0.25905 0.49692 0.20756 0.51824 0.24868 0.51190 0.20797 0.46775 0.14776 0.50701 0.21309 0.50658 0.21229 -8.9527 2.5925 1.6386 9.4634 -130.4708 -103.1327 -99.3909 1.1553 4.5695 -1.0201 -19.4727 7.8654 11.6072 1.1553 4.5695 -1.0201 -204.8360 30.3513 45.7871 6.3371 8.4023 45.3815 -9.7318 -17.3402 7.6271 3.0458 -6765.4223 -786.0483 -630.3065 -0.1477 420.1305 -59.2692 68.8624 152.9832 -31.6470 -1145.2130 -1065.6378 -264.1170 -27.0053 86.3295 26.6252 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 0 236.13939999999985 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319383 0.000000 7.631202 8.401403 0.000000 7.309731 7.496730 2.285909 0.000000 2.757553 3.610894 6.390171 6.409966 0.000000 6.814841 7.332935 1.297761 1.297332 5.682990 0.000000 2.431240 2.499049 7.550250 7.208710 1.474476 6.685872 0.000000 3.086577 3.383835 8.850665 8.702829 2.466820 8.089481 1.570192 0.000000 3.814054 2.935214 7.853464 7.243585 2.532163 6.887799 1.572835 2.479088 0.000000 4.534287 4.444010 9.271170 9.150088 3.145406 8.535631 2.454918 1.544786 2.465157 0.000000 4.813693 4.000370 9.132047 8.667404 3.475763 8.247467 2.511757 2.410904 1.559834 1.549021 0.000000 1.397030 1.249340 7.781548 7.200838 2.494524 6.828819 1.547084 2.525135 2.590780 3.760243 3.674078 0.000000 3.318395 4.093739 5.040077 5.041428 1.388497 4.295232 2.551325 3.817232 3.213583 4.391624 4.434303 3.156261 0.000000 4.311290 5.454336 4.174405 4.801936 2.427715 3.766527 3.829364 4.856144 4.530694 5.343270 5.592692 4.453835 1.432645 0.000000 3.646931 3.763936 4.807998 4.182466 2.475436 3.773378 3.029775 4.550773 3.254318 5.109359 4.727736 3.221543 1.431936 2.462255 0.000000 5.304293 6.311540 2.777176 3.655375 3.713834 2.489782 5.011904 6.177221 5.535730 6.634001 6.712299 5.458934 2.464280 1.397828 2.838412 0.000000 4.780034 4.924510 3.652779 2.780982 3.743731 2.488754 4.430634 5.940816 4.549537 6.447556 6.010580 4.509931 2.459360 2.826509 1.401851 2.462508 0.000000 5.497251 6.083768 2.371253 2.372442 4.219004 1.464065 5.247739 6.629948 5.536077 7.103044 6.884411 5.476213 2.831168 2.429964 2.437199 1.417747 1.414296 0.000000 3.056302 4.035211 8.847128 8.945103 2.580828 8.210138 2.231360 1.105150 3.439960 2.249662 3.424473 2.998817 3.943731 4.733284 4.918093 6.106550 6.251760 6.751750 0.000000 3.179433 3.099968 9.681265 9.367478 3.380295 8.849649 2.196738 1.105749 2.921599 2.176791 2.744320 2.558041 4.657113 5.788794 5.193365 7.068630 6.590953 7.407432 1.780016 0.000000 3.951060 2.423780 8.177319 7.268985 3.326360 7.098733 2.215806 3.186175 1.102609 3.348342 2.218382 2.579117 3.805069 5.202872 3.454399 6.066696 4.653766 5.831678 4.189538 3.300457 0.000000 4.369079 3.697582 7.059759 6.486537 2.522109 6.116406 2.194590 3.269763 1.102337 3.061397 2.206915 3.282206 2.805609 3.999031 2.763858 4.862401 3.907885 4.816546 4.077481 3.909361 1.785214 0.000000 5.293391 5.177108 10.341901 10.253796 4.178438 9.629953 3.442179 2.212862 3.439564 1.103844 2.226638 4.583374 5.465172 6.363954 6.204080 7.680157 7.549150 8.195317 2.715027 2.473590 4.191901 4.092441 0.000000 4.926224 5.138902 8.755096 8.854962 2.971830 8.134426 2.819173 2.193843 2.880435 1.106526 2.197434 4.298670 4.113941 4.826732 5.016912 6.110838 6.262226 6.726021 2.540406 3.092953 3.923790 3.101770 1.787468 0.000000 5.792459 4.945479 9.255233 8.804755 4.102916 8.401907 3.403718 3.393111 2.223559 2.222049 1.103402 4.647949 4.888721 5.928500 5.137848 6.955945 6.295208 7.108772 4.315220 3.816590 2.840454 2.399866 2.735177 2.475379 0.000000 5.105749 3.939491 10.027893 9.406489 4.310399 9.078402 3.095056 2.813998 2.201015 2.183527 1.106194 3.897161 5.293667 6.536185 5.447829 7.646573 6.740311 7.728818 3.878499 2.698534 2.379543 3.044338 2.455635 3.087434 1.781593 0.000000 3.052045 4.330239 6.726481 7.047626 1.021069 6.186326 2.130199 2.497339 3.314266 3.186422 3.930756 3.121525 2.059921 2.567964 3.362837 3.959171 4.514717 4.746188 2.189231 3.491860 4.192878 3.362840 4.086669 2.843634 4.548583 4.775427 0.000000 4.604628 6.011683 4.831823 5.773224 2.649812 4.649081 4.123434 4.826407 4.972217 5.268038 5.800776 4.889264 2.189124 1.096624 3.455837 2.161775 3.923125 3.425417 4.493515 5.822708 5.781698 4.532422 6.192488 4.624192 6.136913 6.775873 2.350418 0.000000 3.451528 2.932957 5.766757 4.821992 2.749882 4.641193 2.726671 4.294221 2.696833 4.869143 4.251806 2.691046 2.200596 3.461799 1.092950 3.931209 2.154055 3.421351 4.857823 4.750061 2.594303 2.423326 5.927610 4.998968 4.734997 4.802515 3.746684 4.372045 0.000000 0.995604 2.401680 8.027638 7.561274 3.710914 7.178066 3.303343 3.931491 4.545902 5.398557 5.578019 1.968348 4.106239 5.063583 4.204148 5.911080 5.193997 5.963529 3.923216 3.817028 4.481634 5.133948 6.101136 5.870662 6.580223 5.737845 4.031709 5.421057 3.914036 0.000000 6.188499 7.356072 2.432286 3.978576 4.604708 2.689803 5.977419 7.032219 6.542515 7.450123 7.636727 6.458373 3.464032 2.179200 3.931124 1.093077 3.443375 2.170806 6.851814 7.962881 7.125738 5.848534 8.458252 6.828715 7.833708 8.607598 4.676565 2.512844 5.023756 6.783314 0.000000 5.383768 5.167507 3.976304 2.435225 4.647663 2.687588 5.107417 6.665152 5.033478 7.158217 6.530764 5.007057 3.458360 3.919479 2.178548 3.443350 1.093341 2.166663 7.078580 7.207001 4.915258 4.416964 8.249947 7.067694 6.783177 7.155024 5.491045 5.016095 2.495402 5.655695 4.329588 0.000000 0.8959371 0.1977337 0.1897090 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8266 LenP2D= 27270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.428711055062 -874.595143110043 -0.166432054981 -874.800994506971 -0.205851396928 -873.936089490712 0.864905016258 -874.804019887259 -0.867930396547 -874.892890972019 -0.088871084760 -874.892052874907 0.000838097112 -874.898890381729 -0.006837506822 -874.900205299920 -0.001314918191 -874.900228191278 -0.000022891358 -874.900233126825 -0.000004935547 -874.900289217332 -0.000056090507 -874.900289573726 -0.000000356394 -874.900289385135 0.000000188591 -874.900289628212 -0.000000243077 -874.900289718745 -0.000000090534 -874.900289723003 -0.000000004257 -874.900289723124 -0.000000000121 -874.900289723144 -0.000000000020 -874.900289723150 -0.000000000006 -874.900289723 20 8.718590211214e+02 -4.673071662817e+03 1.611998122798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52224688e+00 1.01997584e+00 6.44683914e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008016574 0.015757747 0.024060954 0.023623843 -0.064796150 -0.012983046 0.060368044 0.077310332 0.000360203 0.024093868 -0.093655371 -0.017188542 -0.001105182 -0.000442144 -0.002656185 -0.068050729 0.013375011 0.013726101 0.008256116 -0.003792835 0.004108426 -0.008602341 0.000922250 0.007883409 0.007011767 -0.006169097 -0.009562146 -0.007080308 0.007742045 -0.006336237 -0.007408478 -0.006418148 -0.006308401 -0.019359667 0.046054071 0.003852825 -0.011976822 0.011763382 0.005213375 -0.004336666 -0.003478286 0.000505473 -0.010021708 -0.005489149 0.001066880 0.015822451 0.006292585 -0.001768904 0.013918120 -0.008278933 -0.004257746 -0.011748472 0.000691217 0.002338513 0.002510524 0.000641233 0.000664564 0.003301928 0.000238814 -0.003827508 -0.000889966 0.002836396 0.001164707 -0.000996260 0.002536605 0.003486980 -0.000901551 0.000536903 0.000099007 0.001674925 0.000153161 -0.000764261 -0.000302148 -0.000502693 -0.000791695 -0.000410948 0.000004250 0.001727554 0.001826972 -0.000758508 0.000693104 -0.002968153 0.005010707 0.001010859 0.000813056 0.001008733 -0.000304664 0.001874444 0.000437301 -0.005307673 -0.000733020 -0.002112037 -0.000253499 -0.000187065 0.002580611 0.000347572 0.093655371 0.018998111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.924694519414 -874.924750098536 -0.000055579122 -874.924749270913 0.000000827623 -874.924750334882 -0.000001063970 -874.924750370442 -0.000000035559 -874.924750385763 -0.000000015321 -874.924750405391 -0.000000019627 -874.924750406020 -0.000000000629 -874.924750406035 -0.000000000015 -874.924750406049 -0.000000000015 -874.924750406 10 8.709024962678e+02 -4.652014456956e+03 1.602013562174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833435 -18.791044 -18.777432 -18.777403 -14.189763 -14.047290 -10.058431 -9.991568 -9.979829 -9.957701 -9.933199 -9.931636 -9.931349 -9.928061 -9.925218 -9.917942 -9.914018 -9.912500 -1.084855 -1.041036 -0.960645 -0.928947 -0.895690 -0.807878 -0.781744 -0.726318 -0.704630 -0.687791 -0.671868 -0.628087 -0.604955 -0.584262 -0.547663 -0.544213 -0.527519 -0.510399 -0.491742 -0.473135 -0.466670 -0.447673 -0.437003 -0.436549 -0.431503 -0.418029 -0.413334 -0.404582 -0.398981 -0.389989 -0.379182 -0.371252 -0.368124 -0.345380 -0.335439 -0.330947 -0.325685 -0.322739 -0.317253 -0.304583 -0.299222 -0.291983 -0.256594 -0.253405 -0.244120 -0.237505 -0.217513 -0.201214 -0.116979 -0.078807 -0.057312 -0.027557 0.014476 0.036638 0.057001 0.068976 0.070941 0.082268 0.087334 0.088746 0.104356 0.106161 0.118701 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22.499981 22.536614 22.553650 22.594894 22.604131 22.614553 22.640035 22.664599 22.701565 22.758732 31.366149 31.540043 41.451734 41.469693 41.528588 41.576655 29.115809 29.116671 29.116855 29.117395 22.046983 22.045085 15.956009 15.959188 15.956771 15.954452 15.956559 15.954447 15.954223 15.954545 15.954306 15.957899 15.956766 15.958087 2.482853 2.506728 2.855560 2.812078 1.812072 1.543001 1.524821 1.792524 1.605386 1.688229 1.401743 1.968202 1.740130 1.438722 1.736392 1.522973 1.505646 1.295385 1.486738 2.214406 1.292632 1.679960 1.727924 2.017793 1.715135 1.444070 1.382189 1.992380 1.209662 1.203613 1.622190 1.585268 1.693741 1.322705 1.592683 1.382460 1.323668 1.371716 1.339720 1.196244 2.221782 1.603159 2.230710 1.484080 2.164180 2.377232 2.576736 1.731980 2.456667 2.288575 1.464052 1.901263 1.555723 1.274017 1.280613 1.671663 1.623538 1.571411 1.570371 1.446948 2.132468 1.620346 1.471681 1.419602 1.622741 1.557342 1.518755 1.565261 1.397871 1.861194 1.894205 1.742879 1.433472 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57.383917 80.066647 80.069467 105.852118 105.852063 105.840172 105.838605 8.709024962678D+02 PT4388.800S 2018-01-11T07:50:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.413157 -0.200095 -0.208719 -0.204603 -0.475383 0.030725 0.329950 -0.559559 -0.513428 -0.430459 -0.461778 0.127907 0.483231 -0.435214 -0.277864 -0.353848 -0.433036 0.348741 0.218094 0.258876 0.257626 0.246736 0.233400 0.219058 0.233050 0.225505 0.295521 0.233081 0.280126 0.384486 0.279901 0.281129 0.00000 -14.04729 -10.05843 -9.99157 -9.97983 -9.95770 -9.93320 -9.93164 -9.93135 -9.92806 -9.92522 -9.91794 -9.91402 -9.91250 -1.08485 -1.04104 -0.96064 -0.92895 -0.89569 -0.80788 -0.78174 -0.72632 -0.70463 -0.68779 -0.67187 -0.62809 -0.60495 -0.58426 -0.54766 -0.54421 -0.52752 -0.51040 -0.49174 -0.47314 -0.46667 -0.44767 -0.43700 -0.43655 -0.43150 -0.41803 -0.41333 -0.40458 -0.39898 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83344 -18.79104 -18.77743 -18.77740 -14.18976 -14.04729 -10.05843 -9.99157 -9.97983 -9.95770 -9.93320 -9.93164 -9.93135 -9.92806 -9.92522 -9.91794 -9.91402 -9.91250 -1.08485 -1.04104 -0.96064 -0.92895 -0.89569 -0.80788 -0.78174 -0.72632 -0.70463 -0.68779 -0.67187 -0.62809 -0.60495 -0.58426 -0.54766 -0.54421 -0.52752 -0.51040 -0.49174 -0.47314 -0.46667 -0.44767 -0.43700 -0.43655 -0.43150 -0.41803 -0.41333 -0.40458 -0.39898 -0.38999 -0.37918 -0.37125 -0.36812 -0.34538 -0.33544 -0.33095 -0.32569 -0.32274 -0.31725 -0.30458 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85935 0.95436 0.88965 1.24533 1.19341 1.00633 0.48655 0.41794 0.22234 1.13254 0.85913 0.97782 0.85308 1.02964 1.05218 1.29222 0.37080 0.20506 0.44184 1.13275 0.85885 0.98880 0.93014 1.17858 1.04807 1.06194 0.36005 0.28899 0.38545 1.13275 0.85885 0.98897 0.92974 1.32128 0.91515 1.05221 0.43632 0.21626 0.37950 1.15909 0.83113 0.81242 0.76925 0.95377 0.97222 1.19276 0.10045 0.18186 0.46877 1.15966 0.83048 0.89287 0.64679 1.00199 0.94231 0.96631 0.17259 0.05635 0.31356 1.17441 0.81389 0.73320 0.53186 0.83302 0.83306 0.88281 -0.01367 -0.05919 -0.03062 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0.51439 0.26228 0.49720 0.20142 0.51420 0.25717 0.51602 0.21745 0.47079 0.14032 0.50714 0.20840 0.50704 0.20826 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.407636 -0.214308 -0.233612 -0.231036 -0.441726 0.017100 0.301232 -0.545937 -0.499212 -0.426714 -0.440746 0.097695 0.482838 -0.420157 -0.299099 -0.347877 -0.413440 0.384394 0.237274 0.237186 0.258873 0.244353 0.237776 0.216568 0.228294 0.223332 0.301374 0.228630 0.266525 0.388899 0.284458 0.284701 0.00000 -3.51920230e+00 1.10671560e+00 5.62720193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9449 2.8130 1.4303 9.4853 -135.3325 -104.9990 -99.6187 -3.8631 6.0378 0.6158 -22.0157 8.3177 13.6980 -3.8631 6.0378 0.6158 -221.5116 31.8667 43.4890 18.9950 23.4711 30.1075 0.1158 -14.4566 0.5014 -7.6959 -6803.2301 -838.5821 -640.6981 -110.2424 364.7877 -129.6933 103.0672 127.1240 4.8022 -1188.9914 -1082.8413 -285.8513 26.5754 88.1960 -19.3399 0 -874.9247504 7.577E-9 2.841E-5 -16.3681661,6.1840409,10.1841253,-2.8721107,4.4889493,0.4578175 C01 [X(C12H14N2O4)] -3.5192023 1.1067156 0.5627202 @ 0.000012822 0.000068668 0.000063005 0.000010902 0.000079668 -0.000010900 0.000006143 0.000013923 0.000010334 0.000000325 0.000006929 0.000008896 -0.000028036 0.000014459 -0.000041161 0.000043334 -0.000011255 -0.000015580 0.000017066 0.000005854 0.000000490 0.000016807 -0.000019366 0.000011057 -0.000005704 0.000037307 0.000000162 0.000025170 0.000007389 -0.000022462 -0.000003205 -0.000026158 0.000042086 -0.000046568 -0.000147837 -0.000057810 0.000013729 0.000023570 0.000014403 -0.000010089 -0.000031354 0.000009685 -0.000022349 0.000006819 -0.000007157 0.000042298 0.000005046 -0.000002272 0.000052305 -0.000004823 -0.000003312 -0.000108639 0.000017690 0.000022454 0.000004175 -0.000004980 -0.000002139 -0.000017310 -0.000010945 -0.000004763 -0.000002497 -0.000021201 -0.000007364 0.000003635 -0.000002421 0.000005354 -0.000006448 -0.000008617 0.000003838 -0.000021142 0.000003132 -0.000002187 0.000011383 0.000006212 -0.000011986 0.000012427 -0.000000162 -0.000008820 0.000010601 0.000005524 -0.000004390 -0.000004013 0.000004834 0.000010589 0.000010036 -0.000007628 -0.000003574 -0.000003650 -0.000016711 -0.000004388 -0.000006925 0.000003161 0.000006587 -0.000006584 0.000003275 0.000001325 236.13939999999985 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238641 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1786.inp" -scrdir="/scratch/" chk=000238641-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 000238641 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 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000311 0.000077 0.081110 0.026732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.591102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.1735872677 208 488 208 66 66 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 32 32 32 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 0 236.13939999999985 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319383 0.000000 7.631203 8.401403 0.000000 7.309732 7.496731 2.285909 0.000000 2.757553 3.610894 6.390170 6.409967 0.000000 6.814842 7.332936 1.297760 1.297332 5.682990 0.000000 2.431240 2.499049 7.550250 7.208710 1.474476 6.685872 0.000000 3.086578 3.383835 8.850665 8.702830 2.466821 8.089482 1.570194 0.000000 3.814054 2.935214 7.853464 7.243585 2.532164 6.887799 1.572835 2.479089 0.000000 4.534287 4.444010 9.271169 9.150089 3.145407 8.535631 2.454918 1.544786 2.465157 0.000000 4.813693 4.000370 9.132047 8.667404 3.475763 8.247467 2.511758 2.410904 1.559835 1.549020 0.000000 1.397031 1.249340 7.781548 7.200838 2.494524 6.828819 1.547083 2.525135 2.590780 3.760243 3.674078 0.000000 3.318395 4.093740 5.040077 5.041429 1.388496 4.295233 2.551325 3.817232 3.213582 4.391624 4.434303 3.156261 0.000000 4.311290 5.454336 4.174405 4.801937 2.427715 3.766527 3.829364 4.856144 4.530694 5.343270 5.592692 4.453835 1.432644 0.000000 3.646931 3.763936 4.807998 4.182467 2.475435 3.773378 3.029774 4.550773 3.254317 5.109359 4.727735 3.221543 1.431935 2.462255 0.000000 5.304293 6.311540 2.777176 3.655375 3.713834 2.489782 5.011904 6.177221 5.535729 6.634001 6.712300 5.458935 2.464280 1.397828 2.838412 0.000000 4.780035 4.924510 3.652779 2.780982 3.743732 2.488754 4.430633 5.940817 4.549537 6.447556 6.010580 4.509931 2.459360 2.826509 1.401852 2.462509 0.000000 5.497251 6.083769 2.371253 2.372442 4.219004 1.464065 5.247739 6.629949 5.536077 7.103044 6.884412 5.476213 2.831168 2.429964 2.437199 1.417747 1.414296 0.000000 3.056301 4.035210 8.847128 8.945104 2.580829 8.210138 2.231360 1.105150 3.439961 2.249662 3.424473 2.998817 3.943731 4.733284 4.918093 6.106551 6.251760 6.751751 0.000000 3.179433 3.099967 9.681265 9.367479 3.380295 8.849650 2.196739 1.105749 2.921600 2.176791 2.744320 2.558040 4.657113 5.788794 5.193365 7.068630 6.590953 7.407432 1.780016 0.000000 3.951060 2.423780 8.177319 7.268985 3.326360 7.098733 2.215806 3.186176 1.102609 3.348342 2.218383 2.579117 3.805069 5.202872 3.454398 6.066696 4.653766 5.831678 4.189538 3.300457 0.000000 4.369080 3.697583 7.059759 6.486538 2.522110 6.116407 2.194590 3.269764 1.102336 3.061397 2.206915 3.282205 2.805608 3.999030 2.763858 4.862401 3.907885 4.816547 4.077481 3.909361 1.785214 0.000000 5.293392 5.177108 10.341901 10.253797 4.178439 9.629953 3.442180 2.212863 3.439564 1.103845 2.226638 4.583374 5.465172 6.363954 6.204080 7.680157 7.549151 8.195318 2.715027 2.473591 4.191902 4.092441 0.000000 4.926224 5.138902 8.755096 8.854963 2.971830 8.134426 2.819174 2.193843 2.880435 1.106526 2.197434 4.298669 4.113940 4.826731 5.016912 6.110838 6.262226 6.726021 2.540406 3.092954 3.923790 3.101769 1.787468 0.000000 5.792460 4.945480 9.255233 8.804756 4.102916 8.401907 3.403719 3.393112 2.223560 2.222049 1.103403 4.647949 4.888721 5.928499 5.137848 6.955945 6.295208 7.108773 4.315220 3.816591 2.840455 2.399866 2.735177 2.475379 0.000000 5.105750 3.939491 10.027893 9.406490 4.310400 9.078402 3.095057 2.813999 2.201016 2.183527 1.106193 3.897161 5.293668 6.536185 5.447829 7.646573 6.740311 7.728818 3.878500 2.698534 2.379544 3.044338 2.455636 3.087434 1.781593 0.000000 3.052045 4.330239 6.726481 7.047628 1.021069 6.186327 2.130199 2.497339 3.314266 3.186422 3.930756 3.121525 2.059921 2.567964 3.362837 3.959172 4.514718 4.746188 2.189231 3.491860 4.192878 3.362840 4.086670 2.843634 4.548583 4.775428 0.000000 4.604628 6.011683 4.831823 5.773225 2.649811 4.649080 4.123434 4.826407 4.972216 5.268038 5.800776 4.889264 2.189124 1.096624 3.455836 2.161775 3.923125 3.425417 4.493515 5.822708 5.781698 4.532421 6.192488 4.624191 6.136913 6.775873 2.350418 0.000000 3.451528 2.932958 5.766757 4.821992 2.749882 4.641193 2.726671 4.294223 2.696833 4.869143 4.251807 2.691046 2.200596 3.461799 1.092950 3.931209 2.154055 3.421351 4.857824 4.750061 2.594303 2.423327 5.927611 4.998968 4.734997 4.802515 3.746685 4.372045 0.000000 0.995604 2.401680 8.027639 7.561275 3.710914 7.178066 3.303343 3.931491 4.545902 5.398557 5.578019 1.968348 4.106239 5.063584 4.204148 5.911081 5.193997 5.963530 3.923216 3.817028 4.481633 5.133948 6.101136 5.870662 6.580223 5.737845 4.031709 5.421058 3.914036 0.000000 6.188499 7.356071 2.432286 3.978576 4.604708 2.689803 5.977418 7.032219 6.542514 7.450123 7.636727 6.458372 3.464032 2.179199 3.931123 1.093076 3.443375 2.170806 6.851814 7.962881 7.125737 5.848534 8.458252 6.828715 7.833708 8.607598 4.676565 2.512844 5.023755 6.783314 0.000000 5.383768 5.167507 3.976304 2.435226 4.647663 2.687588 5.107416 6.665153 5.033477 7.158217 6.530764 5.007057 3.458360 3.919478 2.178548 3.443350 1.093341 2.166664 7.078580 7.207000 4.915257 4.416964 8.249948 7.067694 6.783177 7.155023 5.491046 5.016094 2.495401 5.655694 4.329588 0.000000 C12H14N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9s10;s1s2s7;s5;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8959371 0.1977337 0.1897090 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= 9316 NPrTT= 48006 LenC2= 8266 LenP2D= 27270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.436356561457 -874.598824335226 -0.162467773770 -874.781531275082 -0.182706939856 -873.480598974094 1.300932300988 -874.773833983344 -1.293235009250 -874.897281329745 -0.123447346401 -874.865902058641 0.031379271104 -874.919838200120 -0.053936141479 -874.924279512508 -0.004441312388 -874.924509379028 -0.000229866520 -874.924544605539 -0.000035226511 -874.924552284678 -0.000007679139 -874.924729505733 -0.000177221054 -874.924729388084 0.000000117649 -874.924729602832 -0.000000214748 -874.924729625164 -0.000000022332 -874.924729779155 -0.000000153992 -874.924729787470 -0.000000008315 -874.924729788027 -0.000000000557 -874.924729788125 -0.000000000098 -874.924729788139 -0.000000000014 -874.924729788 21 8.709025374416e+02 -4.652014231391e+03 1.602013376894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 1.07D+03 2.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 3.22D+02 4.99D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 1.32D+00 1.25D-01. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.66D-03 5.51D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 4.16D-07 6.81D-05. 12 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 5.06D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 1.27D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.086 5.840 129.544 4.251 23.591 127.306 544.303 10.325 265.972 22.086 111.064 273.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.900S 2018-01-11T07:59:40.000+01:00 -18.83344 -18.79105 -18.77744 -18.77740 -14.18977 -14.04728 -10.05843 -9.99157 -9.97983 -9.95770 -9.93320 -9.93164 -9.93136 -9.92807 -9.92523 -9.91793 -9.91402 -9.91250 -1.08486 -1.04104 -0.96065 -0.92895 -0.89569 -0.80788 -0.78174 -0.72632 -0.70463 -0.68779 -0.67186 -0.62809 -0.60496 -0.58426 -0.54766 -0.54421 -0.52752 -0.51040 -0.49174 -0.47314 -0.46667 -0.44767 -0.43700 -0.43655 -0.43150 -0.41803 -0.41333 -0.40458 -0.39898 -0.38999 -0.37918 -0.37125 -0.36812 -0.34538 -0.33544 -0.33095 -0.32568 -0.32274 -0.31725 -0.30458 -0.29922 -0.29198 -0.25660 -0.25341 -0.24412 -0.23751 -0.21752 -0.20121 -0.11698 -0.07882 -0.05731 -0.02756 0.01448 0.03664 0.05700 0.06896 0.07094 0.08227 0.08734 0.08875 0.10435 0.10616 0.11870 0.12214 0.13240 0.13904 0.14794 0.15256 0.15682 0.16150 0.16825 0.17723 0.18128 0.18858 0.19497 0.19952 0.20792 0.21832 0.22148 0.23707 0.24596 0.26095 0.26378 0.26795 0.27111 0.28481 0.29467 0.29691 0.30721 0.31367 0.31980 0.32769 0.33586 0.34832 0.35335 0.35714 0.36128 0.37519 0.37869 0.38655 0.38983 0.40079 0.40815 0.41145 0.41446 0.43228 0.43553 0.43954 0.45494 0.46220 0.47318 0.48653 0.48937 0.50691 0.52654 0.54205 0.54797 0.55810 0.56476 0.58668 0.58975 0.61240 0.62074 0.62362 0.64227 0.64805 0.67120 0.68222 0.69661 0.70300 0.71313 0.73705 0.75246 0.78354 0.79894 0.82309 0.83101 0.83566 0.86648 0.88608 0.89545 0.90455 0.91566 0.91944 0.94526 0.96264 0.97708 0.99742 1.02182 1.02365 1.03871 1.06855 1.08695 1.09577 1.11387 1.15272 1.16683 1.17723 1.20340 1.21933 1.23727 1.27349 1.35544 1.37625 1.38771 1.42914 1.48072 1.54252 1.58032 1.64332 1.73028 1.76500 22.25824 22.40281 22.49998 22.53661 22.55364 22.59490 22.60413 22.61455 22.64004 22.66460 22.70156 22.75873 31.36614 31.54006 41.45173 41.46969 41.52858 41.57665 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.407668 -0.214326 -0.233593 -0.231035 -0.441537 0.017082 0.301082 -0.545781 -0.499369 -0.426670 -0.440621 0.097749 0.482913 -0.420105 -0.299279 -0.348058 -0.413135 0.384374 0.237232 0.237150 0.258911 0.244378 0.237755 0.216533 0.228285 0.223314 0.301327 0.228591 0.266516 0.388895 0.284475 0.284615 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 O O O O N N C C C C C C C C C C C C -0.018773 -0.214326 -0.233593 -0.231035 -0.140210 0.017082 0.301082 -0.071399 0.003921 0.027618 0.010977 0.097749 0.482913 -0.191514 -0.032763 -0.063583 -0.128520 0.384374 0.00000 -3.50602898e+00 -7.99517464e-01 -9.96915309e-01 2.63085684e+02 5.83981418e+00 1.29544382e+02 4.25111185e+00 2.35912348e+01 1.27305926e+02 -15.2935 -8.6460 -3.4284 0.0003 0.0007 0.0008 27.1989 31.9736 40.5706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1474 31.8583 40.5206 54.8575 82.5379 89.6441 110.9254 160.0041 189.1604 232.4606 246.9371 283.8555 288.4501 340.4924 363.6686 400.9729 417.8335 441.8523 465.3115 506.9440 510.4284 539.1344 569.4408 596.7733 618.7081 629.8224 651.9003 665.2111 703.8447 728.0081 731.5028 771.7048 816.9664 821.1383 830.0509 839.1542 861.7586 896.8347 909.1757 944.2744 977.6676 980.5962 984.7206 991.2950 1032.8537 1043.6143 1053.3331 1073.1296 1099.2179 1110.9359 1127.8214 1171.2688 1182.6659 1207.8413 1229.6376 1234.8117 1247.0135 1283.6929 1292.5987 1304.5413 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