Gaussian 09 GINC-KIMIK2032 CBGUSER 000250377 EM64L-G09RevD.01 10-Feb-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 318.0310609999998 0 1 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15665.inp" -scrdir="/scratch/" chk=000250377.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 000250377 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 3 4 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 19 20 4 5 6 7 13 8 9 14 15 11 13 10 21 22 12 23 24 12 16 25 26 17 19 27 28 20 29 30 18 31 18 32 33 34 35 36 37 1.7932 1.7882 1.7246 1.4728 1.7626 1.7258 1.3886 1.431 1.4918 1.4888 1.4836 1.396 1.4215 1.543 1.1135 1.1128 1.5398 1.1061 1.1099 1.5013 1.408 1.1119 1.1097 1.3857 1.5332 1.116 1.1165 1.5351 1.1179 1.121 1.3963 1.0884 1.4071 1.0864 1.0904 1.1055 1.1086 1.1057 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 3 3 14 6 6 11 6 6 6 10 10 21 9 9 9 12 12 23 8 8 12 10 10 10 11 11 25 4 4 8 7 7 7 19 19 27 7 7 7 20 20 29 11 11 18 13 13 18 16 16 17 1 1 1 14 14 34 2 2 2 15 15 36 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 13 8 9 9 14 15 15 11 13 13 10 21 22 21 22 22 12 23 24 23 24 24 12 16 16 11 25 26 25 26 26 8 17 17 19 27 28 27 28 28 20 29 30 29 30 30 18 31 31 18 32 32 17 33 33 14 34 35 34 35 35 15 36 37 36 37 37 115.3786 96.1264 102.8867 119.447 114.4237 105.9573 107.9275 105.1001 124.9869 113.9854 118.5191 115.9179 116.5186 125.0056 114.1206 120.8713 107.4109 112.5702 108.5606 110.3526 110.2973 107.644 113.1664 109.3372 108.9819 109.8001 109.016 106.3049 118.9267 117.4293 123.5691 113.0009 109.8751 109.2511 108.4128 110.3119 105.7311 114.8595 123.5206 121.606 107.8868 110.5625 113.0101 109.8584 110.1319 105.3793 113.7588 108.0537 109.2611 110.2075 109.7474 105.4687 120.987 119.3874 119.6245 117.0255 121.1517 121.8175 121.9236 119.4319 118.6384 107.8674 108.1489 107.7157 112.0841 112.384 108.4666 108.0188 107.8849 107.3606 112.7572 112.6246 107.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 9 9 3 3 3 8 8 8 3 3 3 15 15 15 3 3 3 14 14 14 6 6 13 13 6 6 11 11 6 6 6 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 16 16 16 8 8 12 12 4 4 8 8 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 11 11 31 31 13 13 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 13 13 13 8 9 8 9 8 9 14 15 14 15 14 15 8 17 11 13 11 13 10 21 22 10 21 22 19 27 28 19 27 28 20 29 30 20 29 30 12 16 12 16 4 17 4 17 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 18 31 18 31 18 32 18 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 17 33 17 33 16 33 16 33 -116.8537 9.8853 117.8362 -12.8083 -147.4566 110.9442 -23.7042 -118.115 107.2367 -48.1142 97.8857 -174.043 -28.0431 52.214 -161.7861 -3.8876 174.7717 -167.924 12.6433 -27.5633 153.004 -177.9186 60.4083 -58.6577 50.8267 -70.8464 170.0877 -94.1606 145.6867 27.8439 120.0398 -0.1129 -117.9557 -73.4363 163.8505 49.5794 73.2575 -49.4557 -163.7269 8.014 -175.0196 -172.5892 4.3772 -6.187 175.1254 174.3544 -4.3333 -59.371 177.9018 62.0941 63.678 -59.0492 -174.8569 -177.5132 59.7596 -56.0481 41.5037 -79.7167 164.7128 163.9735 42.7531 -72.8174 -79.9423 158.8374 43.2669 -14.8625 107.182 -137.4822 168.3693 -69.5862 45.7495 -1.6461 178.745 175.1671 -4.4418 -177.2847 1.8916 1.287 -179.5368 -171.5634 -52.6178 69.8472 -50.9685 67.9771 -169.5579 64.6719 -176.3825 -53.9175 -165.7045 -46.5834 75.9036 -44.1816 74.9396 -162.5734 71.5463 -169.3326 -46.8456 -1.32 179.5884 178.288 -0.8037 1.4886 -179.4128 -177.6818 1.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67629 LenC2= 12109 LenP2D= 37303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.88D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00310 0.00322 0.00464 0.00544 0.00610 0.00894 0.01091 0.01382 0.01446 0.01498 0.01614 0.01928 0.02009 0.02040 0.02076 0.02098 0.02157 0.03201 0.03320 0.04227 0.04536 0.04906 0.04994 0.05291 0.05387 0.05438 0.05473 0.05688 0.05772 0.05798 0.06033 0.07297 0.07677 0.08196 0.08756 0.09053 0.09156 0.09258 0.09576 0.10029 0.12071 0.12312 0.12634 0.12692 0.13959 0.15905 0.15980 0.15999 0.16000 0.16016 0.16069 0.16104 0.18741 0.20137 0.20770 0.21956 0.22093 0.22164 0.22367 0.22525 0.23196 0.23497 0.24102 0.24509 0.24956 0.25719 0.26887 0.27316 0.27533 0.28482 0.28722 0.29056 0.29447 0.30807 0.31524 0.31797 0.31953 0.32175 0.32240 0.32318 0.32400 0.32609 0.32621 0.32656 0.32726 0.32815 0.32929 0.33014 0.33067 0.33139 0.34319 0.34768 0.34988 0.35204 0.35413 0.35965 0.38708 0.40942 0.43524 0.44660 0.45542 0.45989 0.47817 0.67358 RFO step: Lambda=-2.96797504D-07. 1 2 0.00086168 0.00000052 0.00000174 0.00000170 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 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.56927 3.56865 3.41294 3.00522 3.32628 3.27418 2.68869 2.67893 2.79232 2.79708 2.80321 2.66085 2.67664 2.92771 2.09501 2.08880 2.93388 2.08877 2.09171 2.87890 2.67924 2.09595 2.08947 2.64379 2.90415 2.08913 2.08600 2.90684 2.08821 2.08391 2.67522 2.07194 2.68498 2.06575 2.06884 2.07898 2.07740 2.07950 2.07805 2.07118 1.58477 1.83056 2.10744 1.93358 1.89536 1.91976 1.95042 2.20754 2.07669 2.10751 2.07894 2.07914 2.17802 1.97548 2.12968 1.89618 1.92747 1.90428 1.92396 1.92973 1.88230 1.95736 1.89420 1.90168 1.91990 1.91224 1.87657 2.06207 2.03764 2.18341 1.94693 1.90668 1.91475 1.91200 1.92488 1.85633 1.97908 2.18594 2.11816 1.92223 1.91126 1.92614 1.91710 1.92040 1.86593 1.93969 1.89173 1.90889 1.92306 1.91013 1.88955 2.11644 2.08063 2.08611 2.04590 2.10916 2.12812 2.11836 2.08774 2.07708 1.90648 1.84756 1.85129 1.96307 1.95178 1.93696 1.90088 1.84722 1.85155 1.96873 1.95044 1.93785 -2.05787 0.14447 2.05550 -0.14797 -2.95310 2.02521 -0.77993 -1.99811 1.47994 -0.86396 2.07545 -3.11870 -0.17929 0.81170 -2.53207 -0.10755 3.03312 -3.02059 0.11568 -0.18731 2.94896 -2.84055 1.33054 -0.73548 0.65920 -1.45290 2.76427 -1.77502 2.39820 0.34872 1.56877 -0.54119 -2.59067 -1.45478 2.71271 0.65609 1.48795 -0.62774 -2.68436 0.02583 -3.12831 -3.10999 0.01905 -0.00257 3.13991 3.13387 -0.00684 -1.00068 -3.12528 1.11940 1.11357 -1.01103 -3.04953 -3.08996 1.06863 -0.96987 0.86451 -1.25190 3.00271 2.97434 0.85793 -1.17064 -1.24951 2.91727 0.88870 -0.36954 1.74377 -2.50193 2.78575 -1.38412 0.65336 -0.01576 3.12999 3.11231 -0.02513 3.13352 -0.00933 -0.00907 3.13127 -3.07655 -1.03054 1.16280 -0.97009 1.07592 -3.01393 1.07948 3.12549 -0.96435 -3.03046 -0.98509 1.21287 -0.93324 1.11213 -2.97310 1.14258 -3.09523 -0.89728 0.00035 -3.13745 3.13777 -0.00003 0.01221 -3.13315 -3.12811 0.00971 0.00004 0.00004 -0.00013 0.00028 0.00004 0.00000 0.00010 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00007 0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 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0.00012 0.00021 -0.00005 0.00004 -0.00002 -0.00003 0.00006 0.00000 0.00026 0.00002 0.00024 -0.00001 -0.00028 -0.00025 -0.00002 0.00001 -0.00029 -0.00035 -0.00019 -0.00014 -0.00019 -0.00003 0.00026 0.00021 0.00037 -0.00011 -0.00001 -0.00009 0.00005 0.00015 0.00006 -0.00017 -0.00007 -0.00015 -0.00025 -0.00009 0.00000 0.00016 0.00012 -0.00004 0.00008 -0.00007 0.00025 0.00026 -0.00064 0.00060 0.00019 0.00009 0.00033 -0.00013 -0.00006 -0.00005 0.00016 0.00007 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00003 -0.00008 0.00000 0.00002 0.00002 -0.00016 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00069 0.00007 -0.00044 -0.00068 0.00000 0.00039 0.00002 -0.00016 0.00022 0.00009 0.00002 0.00006 0.00013 0.00014 0.00009 -0.00023 -0.00006 0.00006 -0.00008 0.00001 0.00010 -0.00002 0.00000 0.00003 -0.00005 0.00004 -0.00001 -0.00002 -0.00017 0.00009 0.00008 -0.00002 0.00009 -0.00012 0.00008 0.00002 -0.00006 -0.00017 -0.00004 0.00022 -0.00018 -0.00013 -0.00025 0.00023 0.00018 0.00016 0.00004 -0.00002 -0.00011 0.00007 0.00000 0.00002 0.00003 0.00003 -0.00007 -0.00006 0.00006 0.00000 -0.00005 0.00001 0.00004 -0.00009 -0.00022 -0.00012 0.00012 0.00009 0.00018 -0.00017 -0.00011 -0.00001 0.00019 -0.00001 0.00009 0.00133 0.00085 0.00123 -0.00055 -0.00106 0.00006 -0.00045 -0.00016 -0.00067 -0.00038 0.00084 -0.00093 0.00029 -0.00034 0.00087 -0.00094 -0.00078 0.00028 0.00011 0.00078 0.00061 0.00001 0.00001 0.00005 -0.00049 -0.00049 -0.00045 0.00070 0.00061 0.00064 -0.00051 -0.00060 -0.00057 -0.00130 -0.00139 -0.00135 -0.00011 -0.00021 -0.00017 -0.00052 -0.00039 -0.00034 -0.00021 0.00053 0.00038 0.00037 0.00022 -0.00001 -0.00009 -0.00005 0.00002 -0.00005 -0.00002 0.00007 -0.00001 0.00003 0.00029 0.00014 0.00023 0.00037 0.00022 0.00030 0.00036 0.00021 0.00029 0.00000 0.00016 0.00015 -0.00014 0.00001 0.00001 0.00015 0.00000 0.00029 0.00014 -0.00033 -0.00021 -0.00015 -0.00004 -0.00100 -0.00126 -0.00084 -0.00112 -0.00138 -0.00097 -0.00068 -0.00094 -0.00053 -0.00067 -0.00080 -0.00054 -0.00062 -0.00075 -0.00049 -0.00055 -0.00069 -0.00043 -0.00010 0.00002 0.00005 0.00018 0.00010 -0.00003 -0.00002 -0.00014 3.56953 3.56891 3.41230 3.00582 3.32646 3.27427 2.68902 2.67879 2.79226 2.79703 2.80337 2.66091 2.67660 2.92771 2.09503 2.08878 2.93390 2.08877 2.09173 2.87886 2.67919 2.09596 2.08950 2.64371 2.90415 2.08915 2.08602 2.90668 2.08820 2.08395 2.67521 2.07192 2.68499 2.06572 2.06884 2.07896 2.07740 2.07945 2.07804 2.07187 1.58484 1.83012 2.10677 1.93358 1.89575 1.91978 1.95026 2.20776 2.07677 2.10753 2.07901 2.07927 2.17815 1.97557 2.12945 1.89612 1.92753 1.90420 1.92397 1.92984 1.88228 1.95736 1.89424 1.90163 1.91994 1.91223 1.87655 2.06190 2.03773 2.18348 1.94691 1.90677 1.91463 1.91208 1.92490 1.85627 1.97891 2.18590 2.11838 1.92205 1.91112 1.92589 1.91733 1.92058 1.86609 1.93973 1.89171 1.90878 1.92313 1.91012 1.88957 2.11648 2.08066 2.08604 2.04584 2.10922 2.12812 2.11830 2.08775 2.07713 1.90639 1.84734 1.85117 1.96319 1.95187 1.93714 1.90071 1.84711 1.85154 1.96892 1.95042 1.93794 -2.05654 0.14532 2.05673 -0.14852 -2.95416 2.02527 -0.78037 -1.99827 1.47928 -0.86434 2.07629 -3.11963 -0.17901 0.81136 -2.53120 -0.10849 3.03234 -3.02031 0.11579 -0.18654 2.94956 -2.84054 1.33055 -0.73543 0.65871 -1.45339 2.76382 -1.77432 2.39880 0.34936 1.56826 -0.54179 -2.59123 -1.45608 2.71132 0.65474 1.48784 -0.62795 -2.68453 0.02531 -3.12870 -3.11033 0.01884 -0.00204 3.14029 3.13424 -0.00662 -1.00069 -3.12537 1.11935 1.11359 -1.01108 -3.04955 -3.08989 1.06862 -0.96985 0.86480 -1.25176 3.00294 2.97471 0.85815 -1.17034 -1.24915 2.91748 0.88899 -0.36954 1.74393 -2.50178 2.78561 -1.38411 0.65337 -0.01561 3.12999 3.11259 -0.02499 3.13319 -0.00954 -0.00922 3.13123 -3.07755 -1.03180 1.16196 -0.97122 1.07453 -3.01490 1.07880 3.12455 -0.96488 -3.03113 -0.98589 1.21233 -0.93386 1.11138 -2.97359 1.14203 -3.09592 -0.89770 0.00025 -3.13743 3.13782 0.00015 0.01231 -3.13318 -3.12813 0.00957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000027 0.004501 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.786296e-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 1 2 3 3 3 3 4 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 19 20 4 5 6 7 13 8 9 14 15 11 13 10 21 22 12 23 24 12 16 25 26 17 19 27 28 20 29 30 18 31 18 32 33 34 35 36 37 1.8888 1.8884 1.806 1.5903 1.7602 1.7326 1.4228 1.4176 1.4776 1.4802 1.4834 1.4081 1.4164 1.5493 1.1086 1.1053 1.5525 1.1053 1.1069 1.5234 1.4178 1.1091 1.1057 1.399 1.5368 1.1055 1.1039 1.5382 1.105 1.1028 1.4157 1.0964 1.4208 1.0931 1.0948 1.1001 1.0993 1.1004 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 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 4 4 4 5 5 6 3 3 3 8 3 3 14 6 6 11 6 6 6 10 10 21 9 9 9 12 12 23 8 8 12 10 10 10 11 11 25 4 4 8 7 7 7 19 19 27 7 7 7 20 20 29 11 11 18 13 13 18 16 16 17 1 1 1 14 14 34 2 2 2 15 15 36 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 13 8 9 9 14 15 15 11 13 13 10 21 22 21 22 22 12 23 24 23 24 24 12 16 16 11 25 26 25 26 26 8 17 17 19 27 28 27 28 28 20 29 30 29 30 30 18 31 31 18 32 32 17 33 33 14 34 35 34 35 35 15 36 37 36 37 37 118.67 90.8007 104.8831 120.7476 110.7859 108.596 109.9941 111.7507 126.4828 118.9854 120.7514 119.1146 119.1258 124.7912 113.1864 122.0216 108.6431 110.436 109.1073 110.2348 110.5655 107.8478 112.1485 108.5298 108.958 110.002 109.5633 107.5196 118.1478 116.748 125.0999 111.5512 109.2447 109.7072 109.5494 110.2873 106.3598 113.3931 125.2451 121.3619 110.1356 109.5069 110.3596 109.8417 110.031 106.9101 111.1361 108.3881 109.3714 110.1834 109.4421 108.2631 121.2633 119.2111 119.5252 117.2213 120.8462 121.9325 121.3729 119.6186 119.0082 109.2333 105.8574 106.0713 112.4756 111.8288 110.9794 108.9125 105.8379 106.0859 112.7997 111.7518 111.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 9 9 3 3 3 8 8 8 3 3 3 15 15 15 3 3 3 14 14 14 6 6 13 13 6 6 11 11 6 6 6 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 16 16 16 8 8 12 12 4 4 8 8 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 11 11 31 31 13 13 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 13 13 13 8 9 8 9 8 9 14 15 14 15 14 15 8 17 11 13 11 13 10 21 22 10 21 22 19 27 28 19 27 28 20 29 30 20 29 30 12 16 12 16 4 17 4 17 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 18 31 18 31 18 32 18 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 17 33 17 33 16 33 16 -117.9075 8.2777 117.7717 -8.4779 -169.2003 116.0359 -44.6865 -114.4831 84.7945 -49.5014 118.9145 -178.6886 -10.2728 46.5071 -145.0771 -6.1619 173.785 -173.0668 6.6283 -10.7324 168.9627 -162.7518 76.2343 -42.1398 37.7692 -83.2448 158.3812 -101.7014 137.4066 19.9803 89.884 -31.008 -148.4343 -83.3527 155.4271 37.5913 85.2534 -35.9667 -153.8026 1.4801 -179.2392 -178.1894 1.0914 -0.1473 179.9036 179.5574 -0.3918 -57.3349 -179.0655 64.1371 63.8028 -57.9278 -174.7252 -177.0415 61.2278 -55.5695 49.5327 -71.7287 172.0428 170.4173 49.1559 -67.0726 -71.5914 167.1472 50.9187 -21.1733 99.9108 -143.3501 159.6118 -79.3041 37.435 -0.9028 179.3354 178.322 -1.4397 179.5374 -0.5345 -0.5198 179.4084 -176.2733 -59.0457 66.6235 -55.5822 61.6454 -172.6853 61.8499 179.0775 -55.2533 -173.6326 -56.4412 69.4922 -53.4709 63.7204 -170.3461 65.465 -177.3437 -51.4102 0.0198 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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 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 0 318.0310609999998 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867533 0.000000 5.135481 5.033065 0.000000 5.376912 5.306142 1.724596 0.000000 6.473027 5.024014 1.472766 2.705639 0.000000 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0.81405 0.74765 0.55998 0.92357 0.87524 0.84117 0.21014 0.12885 0.15475 1.17430 0.81410 0.74786 0.54551 0.90477 0.89781 0.84699 0.08129 0.19598 0.18999 1.17436 0.81415 0.75336 0.50528 0.90024 0.87811 0.84657 0.03617 0.09412 0.19964 1.17440 0.81406 0.73391 0.77215 0.98267 0.87384 0.76453 0.30110 0.11362 0.07606 1.17436 0.81416 0.73445 0.75549 0.74343 0.92598 0.96586 0.06149 0.16117 0.26175 0.50947 0.24844 0.51086 0.25794 0.51200 0.26669 0.51107 0.26661 0.50923 0.26186 0.51022 0.25779 0.50639 0.24194 0.50803 0.22126 0.50560 0.24763 0.50244 0.21650 0.51881 0.24040 0.51411 0.22553 0.51792 0.25104 0.50802 0.22243 0.50610 0.19561 0.50996 0.21918 0.50619 0.19761 -3.6832 -2.5272 -0.0978 4.4679 -139.7967 -142.7212 -148.3675 -1.0904 -2.9832 -16.0653 3.8318 0.9073 -4.7390 -1.0904 -2.9832 -16.0653 -294.6682 47.3455 32.9213 -86.7070 -31.3051 4.0997 -83.9682 19.6705 22.4029 -1.8890 -6611.6378 -2331.8572 -1714.4495 -474.5108 -12.6186 -294.9690 -276.5207 -60.2669 -272.8311 -1481.9003 -1296.5941 -683.2235 -122.8609 24.1533 -99.2195 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 0 318.0310609999998 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077475 0.000000 5.317227 5.191259 0.000000 5.639140 5.928193 1.806050 0.000000 6.695249 4.939782 1.590293 2.923483 0.000000 5.042509 6.790317 1.760189 2.539474 2.913682 0.000000 4.144731 4.150831 1.732620 2.805574 2.736173 2.836428 0.000000 5.440497 7.698653 2.637666 2.372940 3.844813 1.417626 3.778494 0.000000 5.464856 7.547548 2.893883 3.998071 3.589648 1.477631 3.733424 2.494637 0.000000 5.369619 8.816831 4.152515 4.865708 5.074352 2.459121 4.804619 2.808839 1.549277 0.000000 5.996137 9.076035 4.002403 3.699973 5.109255 2.504036 5.069522 1.408059 2.949123 2.543406 0.000000 6.216233 9.699355 4.678177 4.877160 5.632496 2.941255 5.630257 2.515436 2.573769 1.552541 1.523448 0.000000 5.755690 7.290878 2.653940 1.422794 3.849292 2.365809 3.764600 1.416416 3.729987 4.208016 2.470602 3.840946 0.000000 2.800295 4.925259 2.795604 3.240831 4.115313 3.284390 1.480153 3.908526 4.197049 4.840418 5.018018 5.612489 3.886307 0.000000 4.969381 2.795615 2.775519 3.928081 3.034956 4.135522 1.483396 5.175810 4.831121 6.036030 6.489532 6.978495 5.084591 2.555130 0.000000 6.750257 9.950733 5.000052 4.213203 6.114584 3.749306 6.066932 2.406186 4.359645 3.877237 1.417792 2.610549 2.798057 5.882975 7.504159 0.000000 6.559550 8.356978 4.018802 2.505798 5.114008 3.680121 5.041796 2.454825 4.934369 5.142999 2.891151 4.412040 1.399036 4.973713 6.335698 2.473293 0.000000 7.002152 9.637617 5.006365 3.757626 6.116477 4.197140 6.055644 2.786672 5.164048 4.981305 2.469314 3.899329 2.407200 5.864540 7.439653 1.415663 1.420831 0.000000 1.888778 5.811535 3.681321 4.447819 4.925914 3.604092 2.473610 4.381090 4.010517 4.365141 5.212773 5.413106 4.792312 1.536810 3.348576 6.226963 5.896889 6.518981 0.000000 5.823802 1.888446 3.485343 4.072988 3.591290 5.094664 2.492427 5.883624 6.037797 7.248380 7.267190 7.996230 5.421344 3.321536 1.538233 8.087445 6.487226 7.756039 4.473897 0.000000 6.563242 7.959036 3.295166 4.405961 3.548252 2.134575 4.429497 2.970690 1.108632 2.194865 3.311966 2.858260 4.136066 5.117738 5.380667 4.649755 5.277012 5.466399 5.048365 6.520199 0.000000 5.146784 7.028673 3.038228 4.467698 3.600814 2.115292 3.439244 3.379280 1.105345 2.196626 3.965402 3.532152 4.477744 3.965076 4.321598 5.372628 5.769829 6.120901 3.552356 5.689588 1.789415 0.000000 6.021685 9.482151 5.014139 5.894181 5.741404 3.409339 5.612720 3.868149 2.170355 1.105327 3.491440 2.192282 5.276699 5.707696 6.717694 4.756061 6.198995 5.955149 5.043426 8.025987 2.497853 2.522703 0.000000 4.383213 8.641549 4.301608 4.933799 5.446322 2.729050 4.582068 3.054535 2.177084 1.106886 2.885552 2.187793 4.328419 4.305166 5.850845 4.101937 5.239046 5.117184 3.624926 7.074308 3.098595 2.493742 1.784251 0.000000 7.252038 10.207441 5.110895 5.377800 5.798979 3.462557 6.270106 3.102925 2.911091 2.185334 2.163765 1.109130 4.365611 6.454718 7.537646 3.054677 4.888257 4.328145 6.311839 8.546140 2.758892 3.906293 2.454630 3.090685 0.000000 6.356303 10.556658 5.635048 5.713395 6.685126 3.896942 6.429149 3.360582 3.521197 2.188770 2.170618 1.105702 4.583537 6.202648 7.811938 2.814293 4.947545 4.194395 5.857225 8.840782 3.884974 4.358483 2.574102 2.464606 1.773022 0.000000 2.930479 4.467404 3.615112 3.852435 4.782852 4.344219 2.122699 4.884142 5.291390 5.933006 6.006279 6.677439 4.646607 1.105523 2.657448 6.754381 5.599598 6.581154 2.176536 3.030644 6.188703 5.008374 6.789176 5.346909 7.536022 7.227569 0.000000 2.991270 5.719238 2.820431 2.689740 4.334620 3.027328 2.132195 3.248673 4.149539 4.605516 4.293509 5.094027 3.075698 1.103863 3.424022 4.984202 4.013971 4.868686 2.177716 3.970230 5.070717 4.202885 5.590685 4.074331 5.982390 5.627177 1.774998 0.000000 4.537056 2.910400 3.665182 4.811813 4.038338 4.763312 2.110861 5.842986 5.290901 6.354459 7.073636 7.437581 5.864700 2.662987 1.105032 8.125632 7.104853 8.139143 3.064216 2.181791 5.947763 4.621338 6.957858 6.022315 8.071849 8.182533 2.565564 3.712197 0.000000 5.785026 3.011192 2.850591 4.301716 2.564417 4.204225 2.121726 5.385412 4.680464 6.038799 6.676548 7.035552 5.428336 3.430876 1.102760 7.781138 6.743624 7.809552 4.022659 2.170595 5.036783 4.102357 6.606147 6.024889 7.453265 7.946237 3.711020 4.241352 1.789117 0.000000 7.402884 11.015825 6.032333 5.309384 7.114117 4.662916 7.073888 3.404965 5.042949 4.291066 2.174753 2.843764 3.894325 6.825956 8.522398 1.096421 3.458782 2.176252 7.025704 9.157102 5.275485 6.064605 5.004516 4.527336 3.149063 2.677810 7.704488 5.930973 9.100871 8.782922 0.000000 7.079345 8.325761 4.524961 2.789572 5.513110 4.538469 5.441205 3.447595 5.878792 6.192034 3.984213 5.504549 2.172691 5.376864 6.607304 3.471294 1.093150 2.203805 6.480917 6.502468 6.204447 6.649678 7.257837 6.248169 5.957153 6.027864 5.823887 4.426389 7.410830 7.074378 4.370059 0.000000 7.803172 10.511122 6.039466 4.665267 7.114902 5.291527 7.054704 3.881397 6.238899 5.970739 3.454137 4.782988 3.400517 6.795955 8.419891 2.175913 2.173926 1.094785 7.476547 8.634438 6.510172 7.205862 6.905386 6.082001 5.147075 4.922113 7.433400 5.757345 9.120022 8.825126 2.497056 2.530110 0.000000 2.431743 5.424695 4.160121 5.193370 5.140780 4.285931 2.756278 5.259487 4.490888 4.982314 6.129784 6.198158 5.696116 2.205629 3.151036 7.224879 6.873002 7.545371 1.100148 4.394175 5.450937 3.788216 5.500625 4.308415 7.022811 6.676791 2.559654 3.109952 2.557833 3.730825 8.022766 7.431680 8.525421 0.000000 2.434250 6.545335 3.531047 4.396519 4.787989 2.967462 2.806206 3.776226 3.113023 3.304414 4.438108 4.435209 4.484734 2.196962 3.879196 5.562128 5.617124 6.061506 1.099310 5.127150 4.192705 2.712970 3.952796 2.554112 5.323450 4.871244 3.100655 2.511975 3.767563 4.336664 6.291793 6.355140 7.056986 1.812407 0.000000 5.416754 2.431346 3.909472 4.109270 4.358762 5.391007 2.763948 5.997216 6.459557 7.513875 7.345601 8.181222 5.400785 3.101736 2.211103 8.040384 6.325073 7.603857 4.371732 1.100422 7.060597 6.178446 8.364885 7.212771 8.833400 8.939847 2.509720 3.638557 2.583893 3.107228 9.102144 6.246304 8.412356 4.413528 5.158147 0.000000 6.566577 2.434391 3.269002 3.684032 3.096570 5.005377 2.849729 5.690136 6.032199 7.324281 7.097958 7.922111 5.096501 3.876674 2.197527 7.847704 6.104523 7.427371 5.143340 1.099657 6.365908 5.832219 8.130831 7.292964 8.369288 8.832256 3.762364 4.312173 3.102027 2.479652 8.936226 6.045047 8.276169 5.195227 5.645247 1.813475 0.000000 0.3470145 0.1623999 0.1385925 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= 245 246 246 246 246 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 67629 LenC2= 11988 LenP2D= 36848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 241 241 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2025.13530963177 -2024.92300159084 0.212308040932 -2025.35640839035 -0.433406799508 -2025.52996710672 -0.173558716371 -2025.61827927594 -0.088312169225 -2025.62383423764 -0.005554961699 -2025.62471028480 -0.000876047156 -2025.62493070383 -0.000220419031 -2025.62494199265 -0.000011288817 -2025.62508769302 -0.000145700371 -2025.62508402511 0.000003667905 -2025.62508903336 -0.000005008244 -2025.62508900410 0.000000029257 -2025.62508910058 -0.000000096485 -2025.62508910643 -0.000000005850 -2025.62508910664 -0.000000000211 -2025.62508910672 -0.000000000071 -2025.62508910679 -0.000000000075 -2025.62508911 18 2.019263500885e+03 -8.943469719551e+03 2.815965197298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44908161e+00 -9.94290486e-01 -3.84819877e-02 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 17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000384969 -0.017286963 -0.034079387 0.036631064 0.008745669 0.003742150 0.002257825 -0.063002933 -0.079069868 0.004722361 0.011259116 -0.010415808 0.025618892 0.048701545 0.116447196 -0.015410467 0.012901889 0.002428187 0.010614333 0.006923808 -0.006393467 0.002526514 0.001371709 -0.008950165 0.009330699 -0.006517864 0.003626823 0.001935983 -0.008660055 -0.001346042 -0.000060536 -0.000340572 -0.000562196 -0.011105302 -0.006395793 0.003255105 -0.018506898 -0.002902394 -0.006789222 -0.002550638 -0.001403231 0.001797089 0.005010419 -0.012538617 0.013309737 -0.004113042 -0.003409957 0.001738918 -0.001060752 0.003105552 -0.001664147 -0.005432949 0.008739703 -0.010105395 -0.004215490 0.004459338 0.025707845 -0.030843884 0.002689429 -0.006007061 0.002066609 0.001489772 -0.003731468 -0.003681486 0.003066513 -0.002204930 0.000811097 0.000986904 0.000907658 0.001254249 0.001948999 0.001553593 0.000948728 -0.001097699 -0.000421136 0.000559988 0.000923716 0.001476927 -0.004096245 -0.001114851 0.006950577 0.002691907 -0.002731229 0.004901813 -0.005520623 0.005472033 -0.000755980 -0.002091612 0.000913750 -0.009750185 -0.005072120 -0.001528063 -0.000514765 0.002153696 0.003706162 -0.001273583 -0.002038063 0.001647356 -0.002134878 0.000443750 0.004080158 -0.001962969 0.005313627 0.004043246 -0.001131168 0.000408821 -0.002630065 0.002229519 0.000114576 -0.005616082 -0.000809316 0.116447196 0.017573182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2025.65990639764 -2025.66000166610 -0.000095268466 -2025.65996574335 0.000035922756 -2025.66000462918 -0.000038885830 -2025.66014583203 -0.000141202857 -2025.66014623990 -0.000000407868 -2025.66014593215 0.000000307746 -2025.66014654645 -0.000000614296 -2025.66014657732 -0.000000030870 -2025.66014657787 -0.000000000547 -2025.66014657824 -0.000000000371 -2025.66014657828 -0.000000000039 -2025.66014657826 0.000000000016 -2025.66014658 13 2.018211699652e+03 -8.856350467677e+03 2.772991630402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699530 -100.691266 -76.517434 -18.815456 -18.759656 -14.053609 -14.052701 -9.973123 -9.971728 -9.967578 -9.963092 -9.961915 -9.961471 -9.958715 -9.926855 -9.925550 -9.921271 -9.916484 -9.912067 -9.911084 -9.178134 -9.169880 -7.003896 -6.995654 -6.990322 -6.990044 -6.982085 -6.981758 -6.487371 -4.704245 -4.703322 -4.702679 -0.989637 -0.912690 -0.881339 -0.869238 -0.785358 -0.785223 -0.772432 -0.743870 -0.704075 -0.701102 -0.685631 -0.659737 -0.628504 -0.594856 -0.592927 -0.589197 -0.564633 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250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69953 -100.69127 -76.51743 -18.81546 -18.75966 -14.05361 -14.05270 -9.97312 -9.97173 -9.96758 -9.96309 -9.96192 -9.96147 -9.95871 -9.92685 -9.92555 -9.92127 -9.91648 -9.91207 -9.91108 -9.17813 -9.16988 -7.00390 -6.99565 -6.99032 -6.99004 -6.98208 -6.98176 -6.48737 -4.70425 -4.70332 -4.70268 -0.98964 -0.91269 -0.88134 -0.86924 -0.78536 -0.78522 -0.77243 -0.74387 -0.70408 -0.70110 -0.68563 -0.65974 -0.62850 -0.59486 -0.59293 -0.58920 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-0.05567 0.06735 -0.03789 -0.01292 -0.02175 -0.01646 -0.08399 0.12511 -0.00548 0.00595 0.05870 -0.07953 0.00515 -0.05394 -0.00174 -0.00118 -0.00551 0.00348 0.02278 -0.01047 0.01675 -0.01759 -0.00906 -0.00180 -0.00361 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97398 1.01235 1.08254 0.92726 1.80301 1.79851 1.78584 0.22772 0.22808 0.22900 0.92209 0.86434 0.70437 0.97653 0.91044 0.63555 0.74383 1.22404 0.97396 1.01238 1.08227 0.92801 1.78385 1.80273 1.80079 0.22917 0.22778 0.22787 0.67882 0.91788 0.89409 0.60688 0.98688 0.93356 0.74223 1.22734 0.95416 1.02659 1.01875 0.26898 1.82987 1.82887 1.83082 0.16540 0.16601 0.16447 0.56452 0.54537 0.57909 0.24313 0.33192 0.20311 1.13248 0.85921 0.94739 0.95862 1.04309 1.20253 1.13861 0.29750 0.46111 0.44556 1.13274 0.85900 0.96982 1.00576 1.19540 1.12870 0.98389 0.46690 0.45251 0.37069 1.15919 0.83102 0.79180 0.89017 0.97274 1.03511 1.06648 0.25843 0.34236 0.33127 1.15925 0.83115 0.80173 0.79117 0.92937 1.11655 1.00892 0.16291 0.44565 0.24793 1.17428 0.81385 0.75566 0.34864 0.88813 0.88549 0.83703 -0.06905 0.04625 0.11971 1.17434 0.81426 0.73367 0.62990 0.92515 0.83000 0.86938 0.15076 0.10243 0.12496 1.17428 0.81424 0.72193 0.63925 0.86146 0.88410 0.91396 0.07908 0.14850 0.18062 1.17433 0.81396 0.75156 0.36452 0.88509 0.86675 0.85226 -0.20134 0.00143 0.06035 1.17424 0.81421 0.72128 0.65395 0.88810 0.87714 0.91399 0.15159 0.13314 0.19938 1.17436 0.81391 0.76677 0.31987 0.75846 0.90083 0.90149 -0.00774 0.07092 0.09157 1.17434 0.81422 0.73637 0.60954 0.97984 0.84662 0.80365 0.20982 0.02534 0.09829 1.17436 0.81425 0.73714 0.61648 0.76700 0.90838 0.94977 0.05754 0.10379 0.18886 1.17436 0.81407 0.74728 0.57671 0.91497 0.87109 0.83373 0.19956 0.13924 0.16220 1.17434 0.81413 0.74844 0.55659 0.89332 0.89415 0.84268 0.07282 0.18697 0.19266 1.17439 0.81419 0.75256 0.51591 0.89450 0.87047 0.84328 0.05775 0.08825 0.19959 1.17450 0.81406 0.73708 0.76832 0.97780 0.85592 0.74300 0.28233 0.09861 0.11513 1.17449 0.81411 0.73857 0.75677 0.70551 0.93640 0.93865 0.09118 0.17167 0.22781 0.51262 0.23684 0.51426 0.26206 0.51207 0.26857 0.51234 0.26564 0.50988 0.26228 0.51148 0.25494 0.51107 0.24166 0.51087 0.21536 0.51144 0.25403 0.50733 0.21074 0.51530 0.24974 0.51098 0.23551 0.51518 0.25571 0.51087 0.22174 0.51204 0.20820 0.51104 0.22879 0.50808 0.19543 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 Cl Cl P O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.049459 -0.054797 1.309372 -0.486090 -0.565405 -0.678570 -0.494638 0.200025 -0.354840 -0.417423 0.431097 -0.527027 0.209565 -0.298035 -0.317557 -0.433210 -0.376097 -0.210889 -0.566743 -0.555162 0.250533 0.223682 0.219360 0.222024 0.227840 0.233578 0.247268 0.273768 0.234537 0.281928 0.234958 0.253508 0.229102 0.267381 0.279755 0.260173 0.296490 0.00000 -1.40136149e+00 -1.37108907e+00 -1.67309621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5619 -3.4850 -0.4253 5.0013 -143.6017 -144.5709 -148.6014 -1.8469 -5.0580 -17.6906 1.9897 1.0204 -3.0101 -1.8469 -5.0580 -17.6906 -318.7608 44.3282 17.5519 -82.6440 -30.8926 -20.1740 -84.4928 14.2095 15.3906 -6.9703 -7381.3432 -2400.9612 -1662.4275 -308.2985 -272.5543 -126.8240 -335.7208 -252.6144 -315.0179 -1553.9929 -1396.2325 -690.1901 -170.9410 -36.8314 -61.1494 0 -2025.6601466 3.358E-9 5.86E-5 1.4792606,0.7586538,-2.2379144,-1.3731061,-3.7605122,-13.1525504 C01 [X(C13H17Cl2N2O2P1)] -1.4013615 -1.3710891 -0.1673096 @ -0.000003886 -0.000025664 -0.000036998 0.000036909 -0.000008584 0.000007205 -0.000086617 0.000044931 -0.000365312 0.000173931 -0.000112075 0.000052450 0.000040777 0.000070684 0.000278952 -0.000001280 -0.000036100 0.000078449 -0.000052800 0.000038810 -0.000059914 0.000062960 -0.000029356 0.000040531 -0.000027210 -0.000015313 -0.000027018 -0.000003155 0.000014861 0.000009388 -0.000040247 0.000030431 -0.000035177 0.000031757 0.000035844 0.000004351 -0.000173867 -0.000008745 -0.000036635 0.000014116 -0.000067416 -0.000037827 0.000081391 0.000052652 -0.000025987 0.000001232 -0.000004067 0.000027689 0.000033589 0.000010455 0.000019742 -0.000007894 -0.000013154 -0.000012692 0.000005191 0.000055486 0.000099528 -0.000070354 -0.000036984 -0.000030687 0.000004176 0.000003503 0.000014147 0.000005250 0.000015781 0.000005907 0.000004137 -0.000002914 0.000005506 0.000006030 -0.000000926 0.000004567 -0.000012659 -0.000000573 0.000003704 -0.000004629 -0.000013742 0.000009846 0.000007163 0.000018663 0.000003170 -0.000015189 0.000014236 0.000013607 -0.000003243 -0.000004752 0.000002751 0.000000231 -0.000001544 0.000009281 0.000005413 0.000003605 0.000003531 -0.000006979 -0.000009953 0.000001290 -0.000004989 -0.000002642 0.000003951 -0.000002254 -0.000016283 -0.000021290 -0.000007853 -0.000007956 -0.000002685 0.000010511 0.000008154 0.000005422 0.000000342 0.000000651 -0.000012743 318.0310609999998 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000250377 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17Cl2N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.0310609999998 0 1 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16321.inp" -scrdir="/scratch/" chk=000250377-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 000250377 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000091 0.063321 0.022151 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.056607e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.4869606918 258 584 258 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.0310609999998 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077475 0.000000 5.317227 5.191258 0.000000 5.639140 5.928193 1.806050 0.000000 6.695249 4.939782 1.590293 2.923483 0.000000 5.042509 6.790317 1.760190 2.539474 2.913682 0.000000 4.144732 4.150832 1.732620 2.805573 2.736172 2.836428 0.000000 5.440497 7.698653 2.637666 2.372940 3.844814 1.417627 3.778494 0.000000 5.464856 7.547547 2.893883 3.998070 3.589647 1.477630 3.733423 2.494637 0.000000 5.369619 8.816830 4.152515 4.865708 5.074352 2.459121 4.804619 2.808839 1.549277 0.000000 5.996137 9.076036 4.002403 3.699973 5.109256 2.504036 5.069521 1.408059 2.949124 2.543407 0.000000 6.216232 9.699355 4.678177 4.877160 5.632496 2.941255 5.630256 2.515436 2.573769 1.552541 1.523449 0.000000 5.755690 7.290878 2.653940 1.422794 3.849292 2.365809 3.764600 1.416415 3.729987 4.208016 2.470602 3.840946 0.000000 2.800295 4.925259 2.795604 3.240831 4.115313 3.284390 1.480153 3.908526 4.197049 4.840417 5.018018 5.612489 3.886307 0.000000 4.969381 2.795615 2.775518 3.928080 3.034956 4.135522 1.483396 5.175810 4.831120 6.036029 6.489532 6.978494 5.084590 2.555130 0.000000 6.750256 9.950732 5.000052 4.213202 6.114585 3.749306 6.066931 2.406186 4.359645 3.877238 1.417792 2.610550 2.798057 5.882975 7.504159 0.000000 6.559550 8.356978 4.018803 2.505798 5.114008 3.680121 5.041796 2.454825 4.934369 5.143000 2.891152 4.412041 1.399036 4.973713 6.335698 2.473293 0.000000 7.002152 9.637617 5.006366 3.757627 6.116477 4.197141 6.055645 2.786672 5.164049 4.981305 2.469314 3.899329 2.407200 5.864541 7.439653 1.415663 1.420832 0.000000 1.888778 5.811535 3.681321 4.447819 4.925914 3.604092 2.473610 4.381090 4.010517 4.365141 5.212773 5.413106 4.792313 1.536811 3.348576 6.226963 5.896889 6.518981 0.000000 5.823802 1.888446 3.485343 4.072988 3.591289 5.094664 2.492427 5.883624 6.037796 7.248379 7.267190 7.996230 5.421344 3.321536 1.538234 8.087445 6.487226 7.756040 4.473898 0.000000 6.563242 7.959035 3.295166 4.405961 3.548252 2.134574 4.429496 2.970690 1.108631 2.194865 3.311966 2.858260 4.136066 5.117737 5.380666 4.649755 5.277013 5.466400 5.048364 6.520198 0.000000 5.146784 7.028672 3.038228 4.467697 3.600814 2.115292 3.439243 3.379280 1.105345 2.196626 3.965402 3.532153 4.477744 3.965076 4.321597 5.372628 5.769829 6.120901 3.552355 5.689587 1.789415 0.000000 6.021685 9.482151 5.014139 5.894181 5.741404 3.409339 5.612720 3.868149 2.170356 1.105327 3.491440 2.192282 5.276700 5.707696 6.717694 4.756061 6.198996 5.955150 5.043425 8.025987 2.497853 2.522703 0.000000 4.383214 8.641550 4.301609 4.933799 5.446323 2.729050 4.582069 3.054536 2.177085 1.106886 2.885553 2.187793 4.328419 4.305167 5.850845 4.101937 5.239047 5.117185 3.624926 7.074309 3.098595 2.493743 1.784251 0.000000 7.252037 10.207440 5.110895 5.377800 5.798979 3.462557 6.270105 3.102924 2.911091 2.185334 2.163765 1.109130 4.365611 6.454718 7.537645 3.054677 4.888257 4.328145 6.311838 8.546140 2.758892 3.906293 2.454630 3.090685 0.000000 6.356302 10.556658 5.635049 5.713395 6.685127 3.896942 6.429148 3.360582 3.521197 2.188771 2.170618 1.105702 4.583537 6.202648 7.811937 2.814294 4.947546 4.194395 5.857225 8.840782 3.884974 4.358483 2.574102 2.464606 1.773022 0.000000 2.930479 4.467404 3.615113 3.852436 4.782852 4.344220 2.122700 4.884142 5.291391 5.933007 6.006280 6.677440 4.646607 1.105523 2.657448 6.754381 5.599598 6.581155 2.176537 3.030645 6.188703 5.008374 6.789177 5.346911 7.536022 7.227570 0.000000 2.991270 5.719238 2.820431 2.689740 4.334620 3.027328 2.132196 3.248674 4.149539 4.605516 4.293508 5.094027 3.075698 1.103862 3.424022 4.984202 4.013972 4.868687 2.177716 3.970230 5.070717 4.202885 5.590685 4.074332 5.982389 5.627177 1.774998 0.000000 4.537056 2.910400 3.665182 4.811813 4.038337 4.763312 2.110862 5.842987 5.290901 6.354458 7.073636 7.437581 5.864701 2.662987 1.105032 8.125632 7.104853 8.139144 3.064216 2.181791 5.947762 4.621337 6.957858 6.022316 8.071849 8.182533 2.565564 3.712197 0.000000 5.785026 3.011191 2.850591 4.301717 2.564417 4.204226 2.121726 5.385413 4.680464 6.038799 6.676548 7.035553 5.428337 3.430876 1.102760 7.781138 6.743625 7.809553 4.022659 2.170595 5.036783 4.102357 6.606148 6.024890 7.453265 7.946238 3.711020 4.241352 1.789117 0.000000 7.402883 11.015825 6.032334 5.309384 7.114117 4.662916 7.073888 3.404964 5.042950 4.291066 2.174753 2.843765 3.894324 6.825956 8.522397 1.096421 3.458782 2.176252 7.025703 9.157102 5.275486 6.064605 5.004516 4.527336 3.149063 2.677810 7.704488 5.930973 9.100871 8.782923 0.000000 7.079345 8.325762 4.524961 2.789572 5.513110 4.538468 5.441205 3.447595 5.878792 6.192034 3.984213 5.504549 2.172691 5.376864 6.607303 3.471294 1.093149 2.203805 6.480917 6.502468 6.204447 6.649678 7.257836 6.248169 5.957153 6.027864 5.823887 4.426389 7.410830 7.074378 4.370058 0.000000 7.803172 10.511122 6.039466 4.665267 7.114903 5.291527 7.054704 3.881397 6.238899 5.970740 3.454137 4.782989 3.400517 6.795955 8.419891 2.175913 2.173926 1.094785 7.476548 8.634438 6.510172 7.205862 6.905387 6.082002 5.147076 4.922113 7.433400 5.757345 9.120022 8.825126 2.497056 2.530110 0.000000 2.431743 5.424694 4.160120 5.193370 5.140779 4.285931 2.756277 5.259487 4.490888 4.982314 6.129784 6.198157 5.696115 2.205629 3.151035 7.224879 6.873002 7.545372 1.100147 4.394175 5.450936 3.788216 5.500625 4.308415 7.022810 6.676791 2.559654 3.109951 2.557832 3.730825 8.022766 7.431679 8.525421 0.000000 2.434250 6.545335 3.531048 4.396519 4.787989 2.967463 2.806206 3.776226 3.113023 3.304414 4.438108 4.435209 4.484735 2.196963 3.879195 5.562128 5.617125 6.061507 1.099310 5.127150 4.192705 2.712970 3.952796 2.554113 5.323450 4.871244 3.100655 2.511975 3.767563 4.336664 6.291793 6.355140 7.056987 1.812407 0.000000 5.416755 2.431346 3.909472 4.109270 4.358762 5.391008 2.763949 5.997217 6.459557 7.513875 7.345602 8.181223 5.400786 3.101737 2.211103 8.040384 6.325074 7.603858 4.371732 1.100422 7.060597 6.178446 8.364885 7.212772 8.833400 8.939847 2.509721 3.638558 2.583893 3.107228 9.102145 6.246304 8.412357 4.413528 5.158148 0.000000 6.566576 2.434391 3.269002 3.684033 3.096569 5.005377 2.849729 5.690136 6.032198 7.324281 7.097958 7.922111 5.096501 3.876674 2.197527 7.847704 6.104523 7.427371 5.143339 1.099656 6.365907 5.832218 8.130830 7.292964 8.369288 8.832255 3.762364 4.312173 3.102027 2.479652 8.936226 6.045047 8.276169 5.195226 5.645246 1.813475 0.000000 C13H17Cl2N2O2P 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 0 318.0310609999998 AuxInfo=1/0/N:18,10,16,12,17,19,20,9,14,15,11,13,8,1,2,7,6,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,18.1,20.4/rA:37ClClP4OO1NNC3CCC3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s9;s8;s10s11;s4s8;s7;s7;s11;s13;s16s17;s1s14;s2s15;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3470145 0.1623999 0.1385925 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= 13861 NPrTT= 67629 LenC2= 11988 LenP2D= 36848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 241 241 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2025.16494767254 -2024.72868169577 0.436265976777 -2025.26574742312 -0.537065727354 -2025.58358441738 -0.317836994257 -2025.64566365900 -0.062079241626 -2025.65669750659 -0.011033847586 -2025.65925943925 -0.002561932661 -2025.65991489878 -0.000655459525 -2025.65998121913 -0.000066320359 -2025.66000578526 -0.000024566124 -2025.66001154210 -0.000005756845 -2025.66007226801 -0.000060725910 -2025.66007233075 -0.000000062738 -2025.66007242878 -0.000000098026 -2025.66007311258 -0.000000683808 -2025.66007320773 -0.000000095145 -2025.66007321051 -0.000000002779 -2025.66007321072 -0.000000000208 -2025.66007321075 -0.000000000030 -2025.66007321074 0.000000000008 -2025.66007321 20 2.018212112854e+03 -8.856351022850e+03 2.772991876093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862094. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.78D+02 9.19D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 9.09D+01 2.25D+00. 111 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.49D-01 4.91D-02. 111 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.00D-04 9.84D-04. 81 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.92D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 6.58D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.86D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.881 9.427 165.326 -19.434 10.207 176.381 418.189 37.292 289.000 -47.106 14.915 343.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3716.100S 2018-02-10T15:10:02.000+01:00 -100.69953 -100.69125 -76.51744 -18.81546 -18.75966 -14.05360 -14.05272 -9.97312 -9.97173 -9.96757 -9.96309 -9.96191 -9.96147 -9.95870 -9.92684 -9.92554 -9.92127 -9.91648 -9.91206 -9.91107 -9.17813 -9.16987 -7.00390 -6.99564 -6.99032 -6.99004 -6.98207 -6.98174 -6.48738 -4.70425 -4.70333 -4.70269 -0.98964 -0.91269 -0.88134 -0.86924 -0.78536 -0.78522 -0.77243 -0.74387 -0.70407 -0.70110 -0.68563 -0.65973 -0.62850 -0.59485 -0.59293 -0.58919 -0.56463 -0.54307 -0.51927 -0.49705 -0.47587 -0.46858 -0.46220 -0.44921 -0.43789 -0.43212 -0.41938 -0.41422 -0.40679 -0.40501 -0.39626 -0.38950 -0.38339 -0.37284 -0.36983 -0.36503 -0.35768 -0.34759 -0.34453 -0.34159 -0.33552 -0.33139 -0.31866 -0.30735 -0.29765 -0.28333 -0.27211 -0.26718 -0.26418 -0.26162 -0.25651 -0.25482 -0.23239 -0.21629 -0.19228 -0.06349 -0.04305 -0.03808 -0.03316 -0.02869 -0.01136 0.03393 0.04355 0.04865 0.06649 0.07429 0.07563 0.08495 0.08797 0.09600 0.09928 0.10062 0.11073 0.11869 0.13140 0.13383 0.13490 0.13940 0.14171 0.15424 0.15619 0.16312 0.17045 0.17178 0.17922 0.18538 0.18692 0.19424 0.19892 0.20232 0.21014 0.21854 0.23059 0.23654 0.24596 0.24780 0.25872 0.25996 0.26983 0.27420 0.28830 0.29071 0.29718 0.30386 0.31417 0.32089 0.32649 0.34178 0.34690 0.35333 0.36325 0.37028 0.37472 0.37662 0.37889 0.38107 0.39011 0.39708 0.40042 0.41079 0.41908 0.42637 0.43291 0.43998 0.44994 0.46743 0.49098 0.50471 0.50905 0.52592 0.53488 0.54140 0.56278 0.57052 0.59396 0.60222 0.60924 0.61614 0.61825 0.63765 0.64204 0.65123 0.68617 0.69565 0.70038 0.71041 0.71374 0.72515 0.74705 0.75657 0.76436 0.77458 0.80568 0.81549 0.83418 0.83750 0.85862 0.87082 0.87253 0.88827 0.90608 0.91223 0.93223 0.93723 0.94854 0.96474 0.97342 0.98846 0.99652 1.03034 1.04303 1.05221 1.08584 1.09099 1.09386 1.10095 1.12533 1.12779 1.13564 1.14352 1.17203 1.18075 1.20818 1.22227 1.25921 1.27038 1.30098 1.37697 1.40446 1.41834 1.42574 1.51847 1.60258 1.73463 4.66777 4.70901 4.82031 5.89435 5.89507 5.90235 5.90415 5.91186 5.91926 6.31539 8.63675 8.66925 22.29056 22.44368 22.48126 22.50217 22.55601 22.57256 22.57326 22.59949 22.61420 22.65103 22.67011 22.69304 22.78173 31.45535 31.54858 41.49419 41.53678 166.68870 217.50782 217.54476 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 Cl Cl P O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.049460 -0.054790 1.309298 -0.486150 -0.565419 -0.678611 -0.494465 0.200087 -0.354919 -0.417421 0.431184 -0.527063 0.209595 -0.297662 -0.317582 -0.433192 -0.376124 -0.210877 -0.566788 -0.555244 0.250555 0.223686 0.219363 0.222013 0.227814 0.233558 0.247164 0.273661 0.234532 0.281918 0.234936 0.253509 0.229104 0.267393 0.279732 0.260155 0.296510 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 Cl Cl P O O N N C C C C C C C C C C C C C -0.049460 -0.054790 1.309298 -0.486150 -0.565419 -0.678611 -0.494465 0.200087 0.119323 0.023955 0.431184 -0.065691 0.209595 0.223163 0.198868 -0.198256 -0.122615 0.018227 -0.019662 0.001420 0.00000 1.53714463e+00 1.12439342e+00 4.95621162e-01 2.55880827e+02 9.42729912e+00 1.65325637e+02 -1.94337354e+01 1.02068533e+01 1.76381096e+02 -6.1909 -5.2106 -0.0023 -0.0016 -0.0003 6.7674 19.2603 28.6984 32.5151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7898 28.6541 32.4795 41.1473 70.0488 84.7922 90.0127 90.9816 111.8101 166.2856 174.3826 192.8113 207.6164 216.1672 219.6548 254.4014 271.1663 294.8724 315.0947 324.5138 357.2599 400.4600 429.7873 439.8598 466.1339 487.8292 506.7871 527.2929 555.7041 574.4840 590.5250 651.4926 664.1347 695.1015 705.9880 730.2046 754.7619 770.4002 773.2389 775.8490 835.6424 855.8254 874.4525 892.4625 919.1072 955.3790 957.0514 999.3761 1010.4434 1031.7893 1039.1924 1044.9692 1052.1446 1059.1074 1064.3383 1076.1725 1115.7067 1119.5279 1169.5201 1188.0018 1194.0162 1207.8860 1220.7257 1232.5453 1242.3419 1254.9119 1258.6565 1271.5562 1291.8014 1294.2190 1330.6481 1331.2889 1347.5642 1354.7172 1361.3470 1365.7470 1399.3933 1447.5588 1450.1179 1452.0166 1458.4889 1459.7902 1465.9614 1476.2883 1477.7147 1485.4852 1603.9191 1623.4182 2973.6059 2975.3615 2999.0227 3013.6267 3022.0382 3040.1424 3047.8406 3059.9436 3061.9145 3067.4313 3078.3183 3092.7420 3128.4910 3148.6573 3149.2895 3154.3929 3180.3215 7.9107 8.5407 13.5482 6.5413 4.7734 3.0165 2.3260 3.5004 2.9109 4.8880 5.2003 4.8575 4.8410 4.7971 9.4768 5.0385 5.5890 2.0512 3.7099 3.6993 6.6342 5.3194 4.4730 6.6069 3.6923 5.5006 4.7219 5.4278 4.0222 7.7187 3.7194 5.7438 6.8364 5.4259 4.4776 3.1098 3.6826 1.6579 1.1786 1.2116 2.9452 1.7120 2.5321 1.4144 2.8072 1.4058 2.3819 1.4648 3.2144 2.5955 2.1934 5.1633 3.2750 2.8893 2.1527 1.8288 1.6313 2.6057 1.2310 1.3961 1.4291 2.3778 2.6432 1.5938 1.6427 1.1600 1.1629 1.2714 1.1657 2.7346 1.3924 1.2542 1.3961 1.2305 1.4742 1.2503 5.4527 1.0868 1.7139 1.0925 1.3393 1.2135 1.1610 1.7175 1.1192 1.5001 8.2015 7.9554 1.0641 1.0645 1.0623 1.0614 1.0618 1.0962 1.0980 1.0567 1.0567 1.1032 1.1030 1.1034 1.0881 1.1122 1.1121 1.0926 1.0970 0.0016 0.0041 0.0084 0.0065 0.0138 0.0128 0.0111 0.0171 0.0214 0.0796 0.0932 0.1064 0.1229 0.1321 0.2694 0.1921 0.2421 0.1051 0.2170 0.2295 0.4989 0.5026 0.4868 0.7531 0.4727 0.7713 0.7145 0.8891 0.7318 1.5009 0.7642 1.4364 1.7766 1.5446 1.3149 0.9770 1.2360 0.5798 0.4152 0.4297 1.2117 0.7388 1.1408 0.6638 1.3972 0.7560 1.2854 0.8620 1.9336 1.6280 1.3956 3.3219 2.1361 1.9095 1.4368 1.2479 1.1964 1.9242 0.9920 1.1610 1.2004 2.0440 2.3207 1.4266 1.4938 1.0763 1.0854 1.2112 1.1461 2.6987 1.4526 1.3097 1.4937 1.3305 1.6097 1.3741 6.2913 1.3418 2.1235 1.3571 1.6786 1.5236 1.4700 2.2054 1.4399 1.9503 12.4311 12.3530 5.5440 5.5525 5.6296 5.6796 5.7136 5.9693 6.0097 5.8295 5.8368 6.1159 6.1580 6.2185 6.2746 6.4965 6.4986 6.4055 6.5372 0.3369 0.3679 0.1845 0.9138 1.7040 2.2697 1.8837 5.5480 1.2801 1.9231 1.5628 2.6246 2.2934 1.8762 6.7239 0.8261 24.2235 4.4531 14.4807 7.3898 2.0395 9.7226 29.1220 25.6790 10.7226 3.4638 10.9884 28.8993 2.3150 2.6946 13.5353 42.5095 25.0942 87.8609 80.6273 15.4911 185.8809 39.8802 1.0454 18.8359 85.1833 3.9385 8.8667 0.1255 4.3425 13.3380 135.5986 1.8910 33.3211 10.2799 26.0066 24.2072 21.7946 120.8616 42.5133 19.9120 67.0965 54.4538 1.9140 50.1017 6.8792 78.3655 28.8067 7.7284 6.9452 15.0381 8.7581 4.0303 7.8899 88.6036 17.6400 19.9554 3.4774 1.4488 7.2017 0.2924 14.4144 11.3362 59.3759 1.9909 27.8861 64.5904 21.2547 13.6318 11.9682 87.2310 9.5799 11.1475 16.6781 53.2141 20.9716 11.0945 12.3107 23.1645 31.4191 10.7358 15.5092 51.3880 4.2704 0.8884 7.7298 8.1728 14.5189 17.7447 7.9729 17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 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