Gaussian 09 GINC-KIMIK2033 CBGUSER 000290509 EM64L-G09RevD.01 12-Apr-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 306.5108999999998 0 1 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19889.inp" -scrdir="/scratch/" chk=000290509.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 000290509 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 35 35 35 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 34.9688527 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 3 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 13 14 19 17 7 8 9 17 18 32 10 11 13 20 21 14 22 23 15 24 16 25 15 16 17 26 27 28 29 30 31 19 33 34 35 36 1.7878 1.7864 1.7945 1.2223 1.4026 1.4815 1.4798 1.4055 1.4775 1.0167 1.4192 1.4189 1.5334 1.1173 1.1146 1.5335 1.1179 1.1151 1.3882 1.0875 1.3898 1.0873 1.4062 1.4022 1.4862 1.1058 1.1073 1.1055 1.1079 1.0948 1.0925 1.5271 1.1221 1.1147 1.1075 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 17 17 18 5 5 10 5 5 5 13 13 20 5 5 5 14 14 22 7 7 15 7 7 16 15 15 16 1 1 1 8 8 26 2 2 2 9 9 28 10 10 12 11 11 12 4 4 6 6 6 6 19 19 33 3 3 3 18 18 35 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 9 9 18 32 32 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 15 24 24 16 25 25 16 17 17 8 26 27 26 27 27 9 28 29 28 29 29 12 30 30 12 31 31 6 12 12 19 33 34 33 34 34 18 35 36 35 36 36 121.5032 121.5688 116.1556 119.8957 121.2797 115.8639 120.5077 120.5093 118.9668 109.4336 110.8136 110.3555 110.2769 110.2717 105.6422 111.1753 109.7754 109.4604 110.2199 110.4091 105.6522 120.0075 120.8347 119.1578 120.1014 120.7573 119.1393 119.2321 117.9649 122.7562 107.8686 108.1869 108.2571 112.3342 112.1796 107.8727 107.882 108.1136 108.2133 112.4853 112.1613 107.8346 120.8687 120.0129 119.1175 120.8039 119.1829 120.0085 120.1224 124.0727 115.7933 112.0016 109.0641 108.4958 109.271 110.7419 107.132 109.0888 107.5618 107.6748 112.1419 111.778 108.4124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 32 32 17 17 17 32 32 32 5 5 11 11 5 5 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 7 7 25 25 16 16 17 17 15 15 17 17 15 15 16 16 6 6 6 33 33 33 34 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 4 12 4 12 19 33 34 19 33 34 15 24 15 24 16 25 16 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 4 6 4 6 3 35 36 3 35 36 3 35 36 -175.375 6.1034 -5.8295 175.649 -90.8095 31.0115 147.672 99.1084 -139.0705 -22.4101 -81.395 40.8238 156.3622 88.68 -149.1012 -33.5628 -5.191 175.9962 -164.9187 16.2684 -96.8252 24.2559 140.6309 63.9617 -174.9572 -58.5822 -178.0939 1.8356 0.4502 -179.6203 177.8954 -2.6236 -0.6487 178.8323 179.4739 -61.3839 60.3375 57.3307 176.4729 -61.8057 -58.957 60.1851 -178.0935 -179.5348 -60.3841 61.385 58.5043 177.655 -60.5759 -57.8435 61.3073 -176.9236 0.673 -178.9633 -179.2576 1.1061 -0.2754 178.9393 -179.7649 -0.5501 -1.5905 178.049 -179.1709 0.4685 1.3881 -177.8202 178.8469 -0.3614 36.9116 -144.3281 -140.5777 38.1826 -64.732 54.3151 176.3057 174.3064 -66.6465 55.3442 56.5255 175.5726 -62.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12880 NPrTT= 62575 LenC2= 10333 LenP2D= 31690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.18D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00218 0.00324 0.00330 0.00416 0.00717 0.00803 0.00918 0.01040 0.01594 0.01721 0.01904 0.01952 0.02001 0.02062 0.02102 0.02137 0.02158 0.02247 0.02455 0.04124 0.04279 0.04437 0.04738 0.05225 0.05386 0.05406 0.05452 0.05473 0.05540 0.05732 0.05738 0.05754 0.09073 0.09126 0.09409 0.12685 0.12741 0.12789 0.14427 0.15703 0.15900 0.15994 0.16002 0.16006 0.16011 0.16025 0.16080 0.16097 0.16111 0.19875 0.21834 0.21990 0.22005 0.22092 0.22244 0.22361 0.22396 0.22993 0.23658 0.24313 0.24993 0.25064 0.25302 0.26719 0.27034 0.27166 0.28933 0.29078 0.29489 0.29804 0.31204 0.31666 0.32080 0.32135 0.32329 0.32398 0.32798 0.32861 0.32947 0.33054 0.33061 0.33083 0.33739 0.34267 0.34475 0.34683 0.34864 0.34948 0.35394 0.35605 0.36065 0.40707 0.41493 0.44053 0.44203 0.45054 0.45229 0.46206 0.46696 0.49216 0.89412 RFO step: Lambda=-6.00851117D-08. 1 2 0.00111171 0.00000092 0.00000057 0.00000006 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 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 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 3.57140 3.57075 3.59999 2.41064 2.66379 2.78541 2.78594 2.63060 2.76549 1.92884 2.70447 2.70299 2.91168 2.08652 2.08667 2.91179 2.08601 2.08681 2.64987 2.06673 2.65622 2.06672 2.68049 2.68156 2.83254 2.07896 2.07731 2.07911 2.07719 2.06930 2.07273 2.88783 2.09245 2.09100 2.07720 2.07880 2.12022 2.12068 2.04228 2.12210 2.10688 2.04787 2.11818 2.11659 2.04840 1.93672 1.93699 1.90494 1.92018 1.90358 1.85951 1.93832 1.93640 1.90432 1.92012 1.90293 1.85974 2.11036 2.10835 2.06446 2.11173 2.10833 2.06311 2.05213 2.05325 2.17769 1.90596 1.84844 1.84987 1.95987 1.96436 1.92817 1.90511 1.84777 1.85038 1.95962 1.96526 1.92845 2.12385 2.10480 2.05449 2.11979 2.04895 2.11420 2.11396 2.12639 2.04282 1.97212 1.85629 1.92968 1.89574 1.91566 1.89160 1.92053 1.83516 1.83164 1.96404 1.95779 1.94576 -3.08800 0.04875 0.05033 -3.09611 -1.47563 0.66509 2.70929 1.66909 -2.47338 -0.42918 -1.48114 0.66021 2.70398 1.65733 -2.48451 -0.44073 0.00348 3.13985 -3.01416 0.12221 -1.97093 0.10737 2.15740 1.05073 3.12902 -1.10413 -3.13736 0.01173 0.00890 -3.12520 3.13934 -0.00542 -0.00691 3.13152 3.12274 -1.11562 1.07343 0.97233 3.01715 -1.07699 -1.06137 0.98345 -3.11069 -3.14020 -1.09689 1.09304 0.99225 3.03556 -1.05770 -1.04132 1.00199 -3.09127 0.00093 -3.13056 3.13521 0.00373 -0.00496 3.11291 3.13971 -0.02560 -0.01262 3.11914 -3.13894 -0.00718 0.01461 -3.10238 3.13973 0.02274 0.19461 -2.94172 -2.93051 0.21635 -1.10473 0.93555 -3.13679 3.12313 -1.11978 1.09106 1.05785 3.09813 -0.97421 -0.00001 -0.00001 0.00001 -0.00014 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00007 -0.00018 -0.00002 0.00008 0.00008 0.00016 0.00012 0.00002 -0.00001 0.00001 -0.00012 0.00003 -0.00001 -0.00010 0.00003 -0.00001 0.00001 -0.00001 -0.00001 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0.00010 0.00011 0.00015 -0.00006 -0.00003 -0.00004 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 0.00007 0.00001 0.00006 -0.00001 0.00005 -0.00012 0.00010 -0.00006 -0.00004 0.00002 0.00008 0.00015 -0.00002 0.00015 -0.00015 0.00002 0.00207 0.00201 0.00220 0.00214 -0.00023 -0.00030 -0.00027 -0.00036 -0.00043 -0.00040 -0.00032 -0.00038 -0.00035 -0.00004 -0.00005 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00008 -0.00004 0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00004 -0.00009 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00004 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-0.00013 -0.00009 -0.00009 -0.00022 -0.00019 -0.00019 -0.00012 -0.00008 -0.00009 -0.00019 -0.00012 -0.00020 -0.00022 -0.00014 -0.00022 -0.00023 -0.00015 -0.00023 0.00011 0.00021 0.00006 0.00015 0.00001 -0.00030 0.00026 -0.00005 -0.00013 -0.00022 0.00020 0.00011 0.00007 0.00039 -0.00029 0.00003 0.00224 0.00217 0.00260 0.00252 0.00005 0.00000 0.00004 -0.00007 -0.00012 -0.00008 -0.00004 -0.00009 -0.00005 3.57142 3.57075 3.60012 2.41039 2.66378 2.78548 2.78603 2.63075 2.76560 1.92888 2.70449 2.70303 2.91156 2.08655 2.08665 2.91166 2.08605 2.08679 2.64986 2.06672 2.65621 2.06670 2.68053 2.68151 2.83248 2.07896 2.07731 2.07911 2.07721 2.06931 2.07273 2.88772 2.09243 2.09103 2.07721 2.07880 2.12033 2.12064 2.04221 2.12205 2.10710 2.04762 2.11810 2.11664 2.04843 1.93680 1.93702 1.90484 1.92018 1.90370 1.85937 1.93825 1.93646 1.90427 1.92012 1.90305 1.85969 2.11033 2.10831 2.06452 2.11172 2.10829 2.06318 2.05219 2.05330 2.17759 1.90589 1.84844 1.84987 1.96000 1.96437 1.92809 1.90510 1.84780 1.85039 1.95970 1.96526 1.92834 2.12382 2.10482 2.05450 2.11977 2.04912 2.11405 2.11408 2.12657 2.04252 1.97208 1.85632 1.92965 1.89591 1.91564 1.89150 1.92048 1.83509 1.83164 1.96416 1.95787 1.94566 -3.08907 0.04746 0.04968 -3.09697 -1.47512 0.66568 2.70968 1.66919 -2.47320 -0.42920 -1.48073 0.66062 2.70433 1.65815 -2.48369 -0.43998 0.00363 3.14007 -3.01316 0.12328 -1.97159 0.10691 2.15682 1.04928 3.12778 -1.10550 -3.13760 0.01155 0.00887 -3.12518 3.13952 -0.00550 -0.00694 3.13123 3.12262 -1.11571 1.07333 0.97210 3.01697 -1.07718 -1.06149 0.98337 -3.11078 -3.14039 -1.09701 1.09284 0.99203 3.03542 -1.05792 -1.04154 1.00184 -3.09150 0.00104 -3.13035 3.13527 0.00388 -0.00496 3.11261 3.13997 -0.02564 -0.01276 3.11892 -3.13874 -0.00707 0.01468 -3.10199 3.13945 0.02277 0.19685 -2.93955 -2.92791 0.21888 -1.10468 0.93555 -3.13676 3.12305 -1.11990 1.09098 1.05781 3.09805 -0.97426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000014 0.005654 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112350e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 13 14 19 17 7 8 9 17 18 32 10 11 13 20 21 14 22 23 15 24 16 25 15 16 17 26 27 28 29 30 31 19 33 34 35 36 1.8899 1.8896 1.905 1.2757 1.4096 1.474 1.4743 1.3921 1.4634 1.0207 1.4311 1.4304 1.5408 1.1041 1.1042 1.5409 1.1039 1.1043 1.4023 1.0937 1.4056 1.0937 1.4185 1.419 1.4989 1.1001 1.0993 1.1002 1.0992 1.095 1.0968 1.5282 1.1073 1.1065 1.0992 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 17 17 18 5 5 10 5 5 5 13 13 20 5 5 5 14 14 22 7 7 15 7 7 16 15 15 16 1 1 1 8 8 26 2 2 2 9 9 28 10 10 12 11 11 12 4 4 6 6 6 6 19 19 33 3 3 3 18 18 35 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 9 9 18 32 32 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 15 24 24 16 25 25 16 17 17 8 26 27 26 27 27 9 28 29 28 29 29 12 30 30 12 31 31 6 12 12 19 33 34 33 34 34 18 35 36 35 36 36 121.4798 121.5058 117.0142 121.5873 120.7153 117.3344 121.363 121.2717 117.3647 110.9658 110.9812 109.1449 110.0181 109.0673 106.5422 111.0577 110.9478 109.1095 110.0146 109.0301 106.5554 120.9144 120.7993 118.2849 120.9935 120.7986 118.2077 117.5783 117.6426 124.7727 109.2034 105.9076 105.9896 112.2924 112.5497 110.4761 109.1547 105.8694 106.0191 112.2781 112.6012 110.4918 121.6879 120.5961 117.7136 121.4548 117.396 121.1349 121.1212 121.8333 117.0448 112.9943 106.3576 110.5623 108.6178 109.759 108.3808 110.0385 105.1471 104.9453 112.531 112.1732 111.4837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 32 32 17 17 17 32 32 32 5 5 11 11 5 5 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 7 7 25 25 16 16 17 17 15 15 17 17 15 15 16 16 6 6 6 33 33 33 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 4 12 4 12 19 33 34 19 33 34 15 24 15 24 16 25 16 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 4 6 4 6 3 35 36 3 35 36 3 35 -176.9291 2.7932 2.8838 -177.3938 -84.5473 38.1066 155.231 95.6317 -141.7144 -24.5899 -84.8631 37.8274 154.9268 94.9578 -142.3517 -25.2522 0.1996 179.8999 -172.6985 7.0019 -112.9258 6.1518 123.6098 60.2023 179.2799 -63.2621 -179.7575 0.6719 0.5097 -179.0609 179.871 -0.3103 -0.3959 179.4228 178.92 -63.9201 61.5028 55.7102 172.8701 -61.707 -60.8122 56.3477 -178.2295 -179.9202 -62.8472 62.6263 56.8518 173.9247 -60.6018 -59.663 57.4099 -177.1166 0.0533 -179.3676 179.6344 0.2135 -0.2845 178.3566 179.8923 -1.4666 -0.7232 178.7137 -179.8483 -0.4114 0.8371 -177.7533 179.8935 1.3031 11.15 -168.548 -167.9058 12.3962 -63.2964 53.603 -179.725 178.942 -64.1586 62.5134 60.6105 177.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.5108999999998 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089671 0.000000 10.215597 11.754033 0.000000 9.483722 8.604554 4.888888 0.000000 4.028810 4.041314 8.599951 6.446089 0.000000 8.669283 9.510072 3.144027 2.278931 6.475268 0.000000 4.873136 4.843876 7.379458 5.065741 1.402592 5.108054 0.000000 2.688835 4.836789 9.267330 7.463476 1.481485 7.199489 2.516681 0.000000 4.896879 2.687940 9.583424 7.160897 1.479787 7.515063 2.515992 2.513430 0.000000 6.225491 4.725425 7.089757 4.287555 2.450020 4.818416 1.419241 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22406 0.97370 1.01212 1.08143 0.92138 1.79872 1.79109 1.79883 0.22772 0.22822 0.22769 0.87155 0.77559 0.87311 0.86598 0.71474 0.87595 0.74381 1.22406 0.97372 1.01207 1.08188 0.92163 1.79609 1.79471 1.79781 0.22788 0.22797 0.22772 0.83866 0.82122 0.86069 0.81018 0.78850 0.85278 0.74381 1.22407 0.97352 1.01256 1.07899 0.92288 1.80261 1.78682 1.79929 0.22757 0.22849 0.22779 0.91895 0.72239 0.87725 0.96492 0.61229 0.90220 1.13242 0.85928 0.96741 0.84441 1.28281 1.09837 1.03621 0.40601 0.24551 0.36989 1.15911 0.83116 0.80542 0.74076 0.94786 0.99329 1.14612 0.05087 0.17171 0.33279 1.15919 0.83115 0.82465 0.71709 0.94144 0.99518 1.16502 0.12356 0.16081 0.46420 1.17440 0.81407 0.76945 0.29120 0.83108 0.91719 0.82829 -0.08094 -0.10858 0.08342 1.17435 0.81422 0.73287 0.64559 0.92211 0.80608 0.89899 0.19595 0.04895 0.14477 1.17435 0.81422 0.73292 0.64359 0.89172 0.84786 0.88648 0.17217 0.09518 0.13622 1.17427 0.81406 0.74571 0.52439 0.92967 0.89021 0.83764 0.07915 0.13269 0.24044 1.17427 0.81406 0.74502 0.52232 0.92101 0.89951 0.83684 0.06359 0.17532 0.21958 1.17426 0.81394 0.75055 0.42936 0.89831 0.90086 0.84598 -0.05434 -0.15631 0.09655 1.17438 0.81411 0.73395 0.76247 0.93183 0.78569 0.91168 0.26919 0.07703 0.16369 1.17436 0.81413 0.73278 0.76358 0.89108 0.84249 0.90030 0.22551 0.14041 0.13771 1.17438 0.81393 0.75226 0.57806 0.92373 0.90434 0.79045 0.10033 0.17135 0.20127 1.17436 0.81395 0.74990 0.56442 0.92967 0.88941 0.80750 0.13996 0.13622 0.21684 1.17447 0.81392 0.79088 0.23841 0.91971 0.84892 0.75066 0.09298 0.05598 0.17919 1.17431 0.81433 0.72987 0.61535 0.77038 0.97398 0.88847 0.04734 0.26323 0.08083 1.17438 0.81413 0.73450 0.75344 0.96643 0.77766 0.88357 0.25974 0.09632 0.13323 0.50814 0.24780 0.50960 0.24021 0.50810 0.24650 0.50921 0.24122 0.52006 0.24346 0.52024 0.24503 0.50880 0.21940 0.50808 0.20002 0.50935 0.22047 0.50752 0.19705 0.51271 0.22494 0.51723 0.22970 0.49483 0.19570 0.49746 0.24413 0.50812 0.24784 0.50629 0.20732 0.50847 0.22545 0.8124 -1.4560 0.2029 1.6796 -133.6919 -151.4456 -135.3820 1.2460 1.7134 5.5252 6.4813 -11.2724 4.7912 1.2460 1.7134 5.5252 -199.1159 76.3850 -31.8050 -65.7706 31.4175 -40.5227 -7.7350 20.4150 -4.9378 -38.8752 -11687.5572 -3342.9338 -632.0677 -461.4474 225.0604 -19.8894 -2.4457 126.9968 -6.4684 -2964.5966 -2112.2414 -612.3405 66.2366 23.1033 -69.8962 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 0 306.5108999999998 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.356030 0.000000 9.972494 12.423832 0.000000 9.629621 8.698423 5.224748 0.000000 4.150550 4.150839 8.884449 6.507123 0.000000 8.787300 9.697204 3.229217 2.323944 6.590291 0.000000 4.957852 4.969555 7.638978 5.128872 1.409617 5.206312 0.000000 2.803818 4.995170 9.267563 7.571637 1.473974 7.275278 2.515870 0.000000 5.008610 2.802732 10.049885 7.168886 1.474256 7.634885 2.516437 2.513970 0.000000 6.332441 4.823615 7.629868 4.243715 2.476912 4.920936 1.431141 3.833039 2.925764 0.000000 4.797989 6.339119 6.556917 4.885631 2.475119 4.354538 1.430358 2.922647 3.832213 2.444576 0.000000 7.207744 7.237367 5.345979 2.427158 4.292299 2.466175 2.882690 5.215482 5.216692 2.463325 2.463944 0.000000 1.889901 5.993426 9.079794 8.096734 2.484331 7.554925 3.288135 1.540797 3.380618 4.575900 3.432956 5.712844 0.000000 6.000262 1.889559 10.864360 7.461451 2.485974 8.166679 3.293220 3.375555 1.540850 3.442075 4.576228 5.726816 4.596524 0.000000 7.302776 6.065326 6.607350 2.844178 3.757203 3.735477 2.465059 4.980499 4.327707 1.402252 2.809854 1.418456 5.612896 4.748482 0.000000 6.035037 7.322373 5.341382 3.726980 3.759686 2.953528 2.468251 4.328064 4.984299 2.812781 1.405609 1.419022 4.738959 5.621689 2.426798 0.000000 8.566685 8.522656 4.505531 1.275653 5.788995 1.392051 4.379619 6.695449 6.661178 3.805366 3.866601 1.498913 7.133622 7.097934 2.496323 2.585828 0.000000 10.187345 11.006616 2.821264 2.822154 8.039974 1.463434 6.647581 8.737350 9.044618 6.258825 5.815691 3.838116 8.993729 9.530795 4.980704 4.412585 2.492706 0.000000 10.651836 11.893293 1.905034 3.840770 8.800195 2.494832 7.442693 9.459957 9.798903 7.087000 6.595864 4.757275 9.485985 10.464316 5.852284 5.249378 3.530764 1.528173 0.000000 2.937502 5.712761 8.889344 7.414223 2.134758 6.913816 2.710322 1.104138 3.370423 4.093750 2.656163 5.043047 2.181264 3.949337 5.049929 3.986807 6.461155 8.354527 9.157771 0.000000 2.970534 4.570953 10.361710 8.467177 2.111742 8.297307 3.380371 1.104216 2.569095 4.556746 3.952886 6.168995 2.169090 3.140794 5.803594 5.349533 7.656954 9.757354 10.525716 1.769939 0.000000 5.729847 2.946516 9.854072 6.786851 2.134383 7.453360 2.709026 3.372590 1.103868 2.656538 4.093715 5.039226 3.959005 2.181064 3.983313 5.052762 6.399367 8.810956 9.478642 4.231338 3.590834 0.000000 4.594432 2.957798 10.768468 8.189455 2.111593 8.533572 3.379672 2.571184 1.104292 3.954650 4.555221 6.166667 3.148142 2.168712 5.346853 5.805532 7.628826 9.960607 10.641211 3.591572 2.315910 1.769936 0.000000 6.804135 3.988717 8.593171 4.856202 2.737592 5.856888 2.201619 4.206151 2.589589 1.093665 3.449295 3.437236 4.998867 2.932291 2.148445 3.905872 4.644722 7.127161 7.937778 4.652152 4.725659 2.075043 3.630490 0.000000 3.962143 6.798743 6.822993 5.837650 2.734978 4.988954 2.200900 2.584605 4.204473 3.449437 1.093662 3.437909 2.929515 4.990225 3.902996 2.150597 4.734251 6.419355 7.137968 2.067697 3.624600 4.655372 4.725441 4.377870 0.000000 2.433466 5.698935 9.726453 8.576598 2.806515 8.215564 3.766129 2.206888 3.244266 4.860297 4.196799 6.277324 1.100136 4.594260 5.987821 5.471357 7.700864 9.645057 10.064671 3.108918 2.514945 3.676175 2.742039 5.083427 3.880460 0.000000 2.434061 6.647980 8.059000 7.463157 2.791164 6.738195 3.117965 2.209407 3.888709 4.365008 2.938975 5.098555 1.099263 5.176206 5.187872 4.075539 6.435832 8.146508 8.539787 2.566240 3.103954 4.264294 3.873568 4.959630 2.434156 1.806868 0.000000 5.698626 2.432664 11.308610 8.125615 2.799880 8.649373 3.759726 3.229507 2.206821 4.195204 4.845909 6.279746 4.585970 1.100217 5.469440 5.981912 7.673040 10.032663 11.021086 3.652389 2.729384 3.109359 2.520831 3.874353 5.056939 4.697047 5.300105 0.000000 6.660227 2.434136 10.403515 6.653500 2.802466 7.535897 3.134145 3.895346 2.210046 2.953490 4.378550 5.125623 5.184805 1.099204 4.092937 5.209945 6.398771 8.841379 9.859167 4.268620 3.877851 2.559881 3.103818 2.429760 4.963736 5.316009 5.593568 1.807058 0.000000 8.339438 6.320033 6.929228 2.471977 4.648115 4.017004 3.460168 5.959599 4.973298 2.174506 3.904674 2.157725 6.602829 5.251715 1.095025 3.411776 2.647516 5.037661 5.894163 6.083772 6.717013 4.468335 6.009633 2.477927 4.997579 6.886512 6.198338 6.067519 4.491596 0.000000 6.232718 8.333004 4.652331 4.107464 4.617793 2.685971 3.441615 4.925816 5.937887 3.908693 2.144203 2.196863 5.201608 6.579914 3.435951 1.096839 2.856123 4.053599 4.845467 4.413442 5.961750 6.075211 6.690151 5.001920 2.427395 6.035549 4.444702 6.837389 6.194251 4.336113 0.000000 8.090606 9.769234 2.887498 3.237673 6.335924 1.020699 5.018870 6.840264 7.507334 5.010807 3.960506 2.638267 6.995352 8.149408 4.023550 2.612368 2.105020 2.134305 2.815963 6.424321 7.894886 7.413928 8.326305 6.029485 4.412727 7.713626 6.123084 8.557073 7.626991 4.530667 2.042924 0.000000 10.814459 10.899962 3.805636 2.300850 8.291955 2.068918 6.882456 9.135298 9.162141 6.276480 6.242176 4.000337 9.499982 9.537898 4.911367 4.864836 2.510359 1.107274 2.154482 8.810135 10.113799 8.854719 10.134524 7.028702 6.973598 10.095359 8.712643 10.102812 8.764384 4.735037 4.714112 2.985451 0.000000 10.510494 11.607818 2.997718 3.620134 8.561819 2.122143 7.193783 9.145983 9.644908 6.925451 6.243409 4.477617 9.457139 10.053566 5.699992 4.852075 3.240715 1.106511 2.168634 8.641387 10.148287 9.514136 10.560680 7.836007 6.732035 10.196052 8.628539 10.459860 9.348694 5.830459 4.314852 2.536952 1.795304 0.000000 10.492402 11.495752 2.435515 3.690580 8.520564 2.752840 7.187637 9.266228 9.420763 6.738483 6.484106 4.599847 9.215565 10.168549 5.526668 5.214340 3.470149 2.197929 1.099206 9.091025 10.331592 8.996641 10.237542 7.515245 7.100956 9.688722 8.262730 10.808518 9.601369 5.496548 4.989388 3.105246 2.550762 3.102624 0.000000 11.727902 12.879725 2.433143 4.556285 9.872780 3.452904 8.504184 10.543640 10.852909 8.096780 7.665261 5.763478 10.583245 11.475932 6.818835 6.301982 4.445763 2.194157 1.100052 10.220292 11.604830 10.514691 11.712379 8.916183 8.203295 11.164098 9.634443 12.038034 10.830886 6.766052 5.872193 3.829564 2.535270 2.510097 1.817708 0.000000 0.3349510 0.0980977 0.0774960 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 62575 LenC2= 10237 LenP2D= 31321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 221 221 221 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2069.04532996015 -2069.02093772383 0.024392236321 -2069.20159104463 -0.180653320800 -2069.20529505404 -0.003704009413 -2069.32986342338 -0.124568369337 -2069.33081821239 -0.000954789014 -2069.33148078726 -0.000662574871 -2069.33170432620 -0.000223538937 -2069.33170793129 -0.000003605085 -2069.33196248739 -0.000254556100 -2069.33196237975 0.000000107635 -2069.33196263389 -0.000000254140 -2069.33196295856 -0.000000324668 -2069.33196298484 -0.000000026279 -2069.33196298799 -0.000000003156 -2069.33196298813 -0.000000000141 -2069.33196298812 0.000000000011 -2069.33196299 17 2.062749704304e+03 -8.271734799903e+03 2.445946285649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19615203e-01 -5.72817307e-01 7.98376599e-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 17 17 17 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 0.017097787 -0.032603774 -0.013322237 0.023315033 0.027124588 0.015290491 0.002011176 -0.032561695 0.019859692 -0.020575361 0.067080721 -0.009439942 0.013992413 0.000534935 -0.003572781 -0.007807546 0.005197196 -0.002038664 0.011048889 -0.003828141 0.003364919 -0.005664165 0.008542747 -0.002579447 -0.008895234 -0.008213932 0.006744871 0.003745855 0.001589241 0.001182092 0.005109793 -0.002178532 -0.000630691 -0.008551721 0.003904330 0.000947943 -0.015000487 0.019138293 0.015663804 -0.018364198 -0.015404531 -0.018807196 -0.004775698 0.008322695 0.001979869 -0.006996982 -0.007289973 -0.002331749 0.009788642 -0.061218089 0.006577803 0.001944651 0.003889066 -0.013972803 -0.007693379 0.031542796 -0.009492775 0.003787557 0.001209557 0.006905819 -0.005170184 -0.000905809 0.003734119 0.005526512 -0.002592515 -0.006049418 -0.003991046 0.002776729 -0.004612795 0.001275698 0.002844411 0.001424512 0.000583523 -0.003487792 -0.001081408 -0.000210598 0.001485349 -0.003480080 0.003158315 0.002512133 -0.002586131 -0.000909872 -0.001154646 0.003120904 0.002105436 -0.003100289 0.003212464 -0.000859388 0.000000135 -0.000557063 -0.001494933 -0.001319876 -0.001488248 0.004507401 -0.003382970 0.000856916 0.006023166 -0.007987625 0.006334466 -0.000022236 0.003417811 0.004696529 -0.000239558 -0.002515453 -0.004463477 0.002200736 -0.001367087 -0.001390307 0.067080721 0.012979060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2069.35199613936 -2069.35203758846 -0.000041449102 -2069.35203763902 -0.000000050559 -2069.35203776534 -0.000000126323 -2069.35203782077 -0.000000055428 -2069.35203783598 -0.000000015208 -2069.35203783642 -0.000000000439 -2069.35203783652 -0.000000000105 -2069.35203783649 0.000000000033 -2069.35203784 9 2.062021432832e+03 -8.215345184985e+03 2.418111006253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701273 -100.700060 -100.694293 -18.730256 -14.054599 -14.029356 -10.003140 -9.972777 -9.972604 -9.971645 -9.968157 -9.967377 -9.966237 -9.950272 -9.927593 -9.920959 -9.920766 -9.917746 -9.916297 -9.179863 -9.178650 -9.172969 -7.005601 -7.004400 -6.998425 -6.992059 -6.991794 -6.990843 -6.990569 -6.985462 -6.984932 -0.943826 -0.900732 -0.849596 -0.793183 -0.789550 -0.778057 -0.771830 -0.714286 -0.710843 -0.689290 -0.681898 -0.651985 -0.604325 -0.598320 -0.579753 -0.563361 -0.548326 -0.532202 -0.509661 -0.487572 -0.473565 -0.448504 -0.446520 -0.442378 -0.424936 -0.417110 -0.410535 -0.404684 -0.401308 -0.390060 -0.388788 -0.379100 -0.372874 -0.368293 -0.363186 -0.360511 -0.354920 -0.347712 -0.336101 -0.335443 -0.330285 -0.310584 -0.278961 -0.269433 -0.266457 -0.265539 -0.264904 -0.262907 -0.260321 -0.242938 -0.219884 -0.205831 -0.192604 -0.070358 -0.054630 -0.046649 -0.038052 -0.033108 0.013508 0.048100 0.059050 0.059526 0.076237 0.081920 0.092061 0.095319 0.097111 0.102446 0.103300 0.108543 0.114130 0.127161 0.140353 0.143359 0.145783 0.154323 0.158911 0.166485 0.168034 0.170547 0.180032 0.184533 0.196324 0.202025 0.208110 0.215903 0.229267 0.231321 0.233213 0.243480 0.246915 0.256586 0.259363 0.274195 0.282456 0.288194 0.291204 0.295808 0.307896 0.312347 0.315349 0.323979 0.330320 0.343872 0.346970 0.356987 0.360433 0.366010 0.378068 0.380386 0.388514 0.395057 0.402835 0.404709 0.415100 0.422372 0.429539 0.444911 0.449075 0.458202 0.477256 0.484308 0.494046 0.510994 0.513749 0.519547 0.570531 0.583646 0.593980 0.605725 0.611434 0.615810 0.630153 0.635237 0.650349 0.667853 0.670983 0.697135 0.700797 0.702386 0.710311 0.717781 0.731194 0.749670 0.753917 0.783043 0.808135 0.819871 0.846214 0.850976 0.859353 0.863054 0.888781 0.897059 0.902186 0.908517 0.926286 0.945047 0.952353 0.962789 0.983020 1.000814 1.018637 1.026138 1.037576 1.042953 1.068791 1.079327 1.094439 1.103694 1.107294 1.130635 1.135104 1.156613 1.162398 1.190649 1.213076 1.232815 1.245546 1.304667 1.380271 1.418313 1.446269 1.477852 1.526342 1.701184 5.891477 5.892749 5.894318 5.895580 5.897285 5.907308 5.911217 5.912683 5.919408 8.635768 8.646519 8.662129 22.274720 22.463957 22.474203 22.475700 22.512046 22.561649 22.563502 22.587857 22.590110 22.601964 22.659176 22.734127 22.781276 31.490502 31.527215 41.564475 217.506346 217.520054 217.537771 137.017148 137.017147 137.017165 29.117890 22.047086 22.045636 15.957248 15.957666 15.957285 15.957666 15.958017 15.958031 15.958015 15.958211 15.954435 15.954167 15.953617 15.954157 15.954014 21.398437 21.398438 21.398277 20.479899 20.479884 20.480139 20.497478 20.497839 20.497480 20.497856 20.496882 20.497715 2.415164 1.792620 2.088549 1.686925 2.215851 2.330837 2.427862 1.834693 2.022632 1.754688 2.025082 2.025327 1.782985 1.664939 1.653357 1.478260 1.582347 1.507041 1.062686 1.368044 1.327512 1.247644 1.187967 1.113216 1.268779 1.399898 1.405969 1.360289 1.392005 1.319555 1.241005 1.524852 1.699082 1.675605 1.537250 1.418449 1.530017 1.364285 1.803936 1.535228 1.552235 1.528581 1.773962 2.336480 2.272536 2.288575 2.296918 2.080697 2.306269 1.157631 2.009688 2.358038 1.661748 1.797077 1.619325 2.245914 2.412126 2.514796 1.937700 1.339241 1.133664 1.221117 1.548021 1.177406 1.308257 1.205347 1.312914 1.538794 1.559065 1.672135 1.345061 1.478432 1.201784 1.327548 1.374438 1.346370 1.206012 1.419777 1.341467 1.269995 1.294609 1.571960 1.613626 1.366513 1.438227 1.345780 1.342201 1.762924 1.163531 1.326726 1.449850 1.501050 1.596623 1.722307 1.494079 1.805359 1.560361 1.473663 1.525150 1.646831 1.708574 1.624942 1.719260 1.530622 1.786002 2.118232 2.209209 2.393618 2.026869 1.706873 2.315401 2.007539 2.350022 2.160493 1.951443 2.029683 1.788661 2.324015 2.375066 1.906166 2.358234 1.946556 2.091894 2.516259 2.407376 1.808083 2.385460 2.581457 2.917178 2.845013 3.215354 2.596757 2.792291 2.548748 2.265365 2.341146 2.782770 3.142073 3.171336 3.164433 3.039102 3.063506 2.648763 2.622459 2.781200 2.633866 2.637840 2.778264 2.876898 2.857181 2.841301 2.804202 2.939817 3.011263 2.944730 3.054497 2.955942 3.000651 3.017340 2.903187 3.184042 2.864207 3.062205 3.021911 2.791197 2.846914 2.720964 2.702990 2.688544 2.766545 2.875031 2.821408 2.713584 2.788232 2.754151 2.843850 2.780374 2.760324 2.701205 2.817818 2.910963 3.646941 2.867140 3.017092 4.123564 5.141282 16.530278 16.522147 16.521350 16.522350 16.527592 16.542991 16.558578 16.562392 16.543796 34.750850 34.760980 34.768954 57.411845 57.408837 57.407568 57.407503 57.409191 57.407305 57.377446 57.400966 57.381849 57.385554 57.390927 57.400670 57.383037 80.073826 80.070250 105.844614 561.687746 561.709808 561.729172 2.062021432832D+03 PT3967.200S 2018-04-12T09:03:19.000+02:00 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 33 34 35 36 Cl Cl Cl 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 -0.005689 -0.001380 -0.026408 -0.242315 -0.179089 -0.382285 0.480401 -0.383887 -0.394720 -0.368229 -0.371516 0.300856 -0.624008 -0.622359 -0.410103 -0.422228 0.134880 -0.358073 -0.593398 0.244054 0.250184 0.245401 0.249570 0.236480 0.234732 0.271792 0.291901 0.270183 0.295431 0.262353 0.253073 0.309475 0.258404 0.244040 0.286392 0.266083 0.00000 -14.02936 -10.00314 -9.97278 -9.97260 -9.97165 -9.96816 -9.96738 -9.96624 -9.95027 -9.92759 -9.92096 -9.92077 -9.91775 -9.91630 -9.17986 -9.17865 -9.17297 -7.00560 -7.00440 -6.99842 -6.99206 -6.99179 -6.99084 -6.99057 -6.98546 -6.98493 -0.94383 -0.90073 -0.84960 -0.79318 -0.78955 -0.77806 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97401 1.01229 1.08235 0.92817 1.79978 1.78736 1.80020 0.22797 0.22892 0.22793 0.88107 0.72300 0.88622 0.91258 0.68280 0.93045 0.74383 1.22404 0.97401 1.01228 1.08245 0.92810 1.79464 1.79355 1.79915 0.22837 0.22844 0.22800 0.81563 0.80179 0.87299 0.81483 0.80138 0.90850 0.74383 1.22405 0.97385 1.01269 1.07901 0.93150 1.80232 1.78243 1.80271 0.22789 0.22936 0.22793 0.91168 0.65967 0.91601 0.98132 0.58329 0.99480 1.13251 0.85922 0.97007 0.86314 1.28107 1.05167 1.04603 0.44016 0.25547 0.39738 1.15910 0.83118 0.80599 0.73282 0.94485 0.96673 1.17652 0.04654 0.13429 0.37061 1.15914 0.83118 0.82135 0.71467 0.95016 0.98333 1.18185 0.12188 0.14214 0.48302 1.17442 0.81410 0.76826 0.31013 0.82765 0.93039 0.80541 -0.08910 -0.15049 0.14691 1.17432 0.81424 0.73471 0.63396 0.93889 0.79504 0.90572 0.20432 0.04963 0.13995 1.17432 0.81424 0.73471 0.63446 0.88617 0.85718 0.89612 0.16170 0.09625 0.13540 1.17430 0.81407 0.74436 0.54677 0.92952 0.89327 0.81848 0.07566 0.10671 0.25963 1.17430 0.81408 0.74428 0.53872 0.91106 0.90819 0.82123 0.06091 0.15850 0.25059 1.17430 0.81394 0.74898 0.46131 0.89113 0.90323 0.82860 -0.05135 -0.23102 0.16214 1.17449 0.81408 0.73628 0.77170 0.93925 0.73037 0.90951 0.26781 0.08412 0.15739 1.17449 0.81408 0.73623 0.77134 0.86179 0.82092 0.89675 0.21265 0.14770 0.14800 1.17440 0.81394 0.75285 0.59299 0.91958 0.93211 0.75249 0.07642 0.17143 0.20883 1.17439 0.81396 0.74881 0.57741 0.92401 0.90555 0.77972 0.12838 0.08652 0.22453 1.17454 0.81398 0.78961 0.23697 0.90598 0.84240 0.73909 0.09073 0.06059 0.17857 1.17427 0.81432 0.73193 0.60559 0.77132 0.97021 0.91060 0.03338 0.19536 0.12479 1.17450 0.81409 0.73844 0.76073 0.96039 0.66760 0.94582 0.22947 0.07886 0.18663 0.51246 0.23676 0.51343 0.23561 0.51231 0.23473 0.51338 0.23702 0.51745 0.24676 0.51765 0.24794 0.51050 0.21959 0.51093 0.19551 0.51056 0.22085 0.51071 0.19489 0.50911 0.21509 0.51813 0.27423 0.49377 0.19569 0.49980 0.23274 0.51098 0.24457 0.50875 0.20901 0.50946 0.22340 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 Cl Cl Cl 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 -0.052960 -0.051978 -0.084317 -0.296717 -0.168622 -0.388728 0.462329 -0.390797 -0.390542 -0.362781 -0.381848 0.298749 -0.584980 -0.583952 -0.395049 -0.363275 0.167540 -0.331785 -0.556535 0.250781 0.250967 0.252967 0.249604 0.235795 0.234409 0.269913 0.293558 0.268595 0.294400 0.275805 0.207641 0.310538 0.267460 0.244453 0.282232 0.267132 0.00000 2.57042241e-01 -5.11250505e-01 -1.40104758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6533 -1.2995 -0.3561 1.4974 -134.8614 -158.7582 -132.6827 -1.4749 1.3969 2.8409 7.2394 -16.6575 9.4181 -1.4749 1.3969 2.8409 -214.8324 106.7794 -7.3361 -49.3787 45.0479 -18.7427 -21.6601 26.5299 -7.6040 -16.6366 -12150.0943 -3870.3457 -345.7913 -873.2856 -35.7507 -254.1653 72.2780 -46.1640 37.2946 -3308.5606 -2048.7391 -646.9450 44.9494 -8.4421 -128.6898 0 -2069.3520378 6.906E-9 3.021E-5 5.382296,-12.3844093,7.0021133,-1.0965324,1.0385474,2.1121725 C01 [X(C13H17Cl3N2O1)] 0.2570422 -0.5112505 -0.1401048 @ -0.000005310 0.000007112 0.000003986 -0.000007991 -0.000009391 -0.000003947 0.000001606 -0.000010257 -0.000001124 0.000047596 -0.000130755 -0.000029191 -0.000020761 0.000004174 -0.000045124 0.000056482 -0.000030205 -0.000021482 0.000022113 -0.000010032 0.000014889 0.000000787 -0.000033368 0.000058763 0.000026952 0.000029702 -0.000009534 -0.000010274 0.000014346 0.000010088 -0.000013702 -0.000008803 -0.000011644 -0.000014020 -0.000059091 -0.000020930 0.000015315 -0.000003988 -0.000028612 0.000009867 -0.000003203 0.000034824 0.000022024 0.000012759 0.000009442 -0.000002112 0.000017714 -0.000001791 -0.000044490 0.000211836 0.000046350 -0.000041807 0.000006105 0.000027731 0.000019063 0.000009754 -0.000031642 0.000005593 -0.000003919 -0.000008448 -0.000009204 0.000004779 -0.000005623 0.000003927 0.000001150 0.000009957 -0.000009112 -0.000003524 0.000001429 0.000003993 -0.000004434 0.000003790 0.000003661 0.000004650 -0.000001471 -0.000007779 -0.000003123 0.000008525 -0.000002475 0.000005119 0.000007171 -0.000005859 -0.000001184 -0.000005326 -0.000002016 -0.000005988 -0.000006669 -0.000005486 0.000001848 -0.000002841 -0.000005097 -0.000000550 -0.000000055 -0.000025122 -0.000017269 0.000008352 0.000002912 -0.000005670 -0.000011186 0.000000370 0.000005411 -0.000008213 -0.000008368 0.000001091 0.000004041 -0.000001278 0.000007204 0.000005515 306.5108999999998 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290509 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.5108999999998 0 1 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20659.inp" -scrdir="/scratch/" chk=000290509-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 000290509 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 35 35 35 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 34.9688527 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 3 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 (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| 0.000217 0.000045 0.151594 0.028468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.938667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.8607494656 248 560 248 84 84 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 36 36 36 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 0 306.5108999999998 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.356030 0.000000 9.972493 12.423832 0.000000 9.629621 8.698423 5.224748 0.000000 4.150549 4.150839 8.884448 6.507123 0.000000 8.787300 9.697203 3.229217 2.323943 6.590290 0.000000 4.957852 4.969556 7.638977 5.128871 1.409618 5.206311 0.000000 2.803818 4.995169 9.267562 7.571637 1.473974 7.275278 2.515870 0.000000 5.008610 2.802732 10.049885 7.168886 1.474256 7.634885 2.516437 2.513970 0.000000 6.332441 4.823615 7.629867 4.243714 2.476913 4.920935 1.431142 3.833039 2.925764 0.000000 4.797988 6.339119 6.556917 4.885630 2.475119 4.354538 1.430358 2.922647 3.832214 2.444576 0.000000 7.207744 7.237366 5.345978 2.427158 4.292299 2.466175 2.882689 5.215482 5.216692 2.463325 2.463943 0.000000 1.889901 5.993426 9.079794 8.096733 2.484331 7.554925 3.288135 1.540797 3.380619 4.575900 3.432956 5.712844 0.000000 6.000262 1.889559 10.864360 7.461450 2.485973 8.166678 3.293220 3.375555 1.540850 3.442075 4.576228 5.726816 4.596524 0.000000 7.302776 6.065326 6.607349 2.844178 3.757203 3.735476 2.465059 4.980499 4.327708 1.402252 2.809854 1.418456 5.612896 4.748482 0.000000 6.035036 7.322373 5.341382 3.726979 3.759686 2.953527 2.468251 4.328065 4.984299 2.812780 1.405609 1.419021 4.738959 5.621689 2.426797 0.000000 8.566685 8.522656 4.505531 1.275653 5.788995 1.392051 4.379619 6.695449 6.661178 3.805365 3.866601 1.498914 7.133621 7.097934 2.496323 2.585827 0.000000 10.187344 11.006615 2.821264 2.822154 8.039974 1.463434 6.647580 8.737349 9.044618 6.258824 5.815691 3.838116 8.993728 9.530795 4.980703 4.412584 2.492706 0.000000 10.651836 11.893293 1.905034 3.840770 8.800196 2.494833 7.442693 9.459957 9.798904 7.087000 6.595864 4.757276 9.485985 10.464316 5.852283 5.249378 3.530764 1.528173 0.000000 2.937502 5.712760 8.889344 7.414222 2.134757 6.913816 2.710322 1.104138 3.370423 4.093750 2.656163 5.043047 2.181264 3.949336 5.049929 3.986807 6.461155 8.354527 9.157771 0.000000 2.970534 4.570952 10.361710 8.467176 2.111741 8.297307 3.380371 1.104216 2.569095 4.556746 3.952886 6.168995 2.169090 3.140793 5.803594 5.349533 7.656954 9.757354 10.525716 1.769939 0.000000 5.729847 2.946515 9.854072 6.786851 2.134384 7.453360 2.709027 3.372590 1.103868 2.656539 4.093716 5.039226 3.959006 2.181064 3.983314 5.052763 6.399367 8.810956 9.478642 4.231338 3.590834 0.000000 4.594432 2.957798 10.768467 8.189454 2.111593 8.533571 3.379673 2.571184 1.104292 3.954650 4.555221 6.166666 3.148142 2.168713 5.346853 5.805531 7.628826 9.960607 10.641211 3.591572 2.315910 1.769936 0.000000 6.804135 3.988717 8.593171 4.856201 2.737592 5.856887 2.201619 4.206152 2.589590 1.093665 3.449295 3.437235 4.998867 2.932291 2.148445 3.905872 4.644721 7.127161 7.937778 4.652152 4.725659 2.075043 3.630490 0.000000 3.962143 6.798743 6.822993 5.837650 2.734978 4.988954 2.200900 2.584606 4.204474 3.449437 1.093662 3.437909 2.929516 4.990225 3.902997 2.150597 4.734251 6.419355 7.137968 2.067698 3.624601 4.655373 4.725441 4.377871 0.000000 2.433466 5.698935 9.726452 8.576597 2.806515 8.215563 3.766128 2.206889 3.244266 4.860297 4.196799 6.277323 1.100135 4.594260 5.987821 5.471357 7.700863 9.645056 10.064671 3.108918 2.514945 3.676175 2.742038 5.083426 3.880461 0.000000 2.434061 6.647980 8.059000 7.463157 2.791164 6.738194 3.117965 2.209408 3.888709 4.365009 2.938975 5.098555 1.099263 5.176206 5.187872 4.075540 6.435832 8.146508 8.539787 2.566241 3.103954 4.264295 3.873568 4.959631 2.434157 1.806868 0.000000 5.698626 2.432664 11.308610 8.125615 2.799879 8.649372 3.759726 3.229506 2.206820 4.195204 4.845909 6.279746 4.585970 1.100217 5.469441 5.981911 7.673040 10.032663 11.021086 3.652389 2.729384 3.109358 2.520831 3.874354 5.056940 4.697046 5.300105 0.000000 6.660227 2.434136 10.403515 6.653499 2.802466 7.535896 3.134146 3.895346 2.210045 2.953490 4.378550 5.125623 5.184805 1.099204 4.092937 5.209944 6.398770 8.841378 9.859167 4.268620 3.877851 2.559881 3.103818 2.429760 4.963736 5.316009 5.593568 1.807059 0.000000 8.339438 6.320033 6.929227 2.471976 4.648116 4.017003 3.460168 5.959599 4.973299 2.174506 3.904674 2.157725 6.602829 5.251715 1.095025 3.411775 2.647515 5.037660 5.894163 6.083772 6.717013 4.468336 6.009633 2.477927 4.997579 6.886511 6.198339 6.067519 4.491596 0.000000 6.232717 8.333004 4.652331 4.107464 4.617793 2.685971 3.441615 4.925816 5.937887 3.908693 2.144203 2.196863 5.201608 6.579914 3.435951 1.096840 2.856124 4.053599 4.845467 4.413442 5.961750 6.075212 6.690151 5.001921 2.427394 6.035549 4.444702 6.837389 6.194251 4.336113 0.000000 8.090605 9.769234 2.887498 3.237673 6.335924 1.020700 5.018870 6.840264 7.507335 5.010807 3.960506 2.638268 6.995352 8.149408 4.023550 2.612368 2.105021 2.134304 2.815964 6.424321 7.894886 7.413929 8.326305 6.029485 4.412726 7.713626 6.123084 8.557073 7.626991 4.530668 2.042924 0.000000 10.814459 10.899962 3.805636 2.300850 8.291956 2.068919 6.882456 9.135299 9.162142 6.276480 6.242176 4.000338 9.499982 9.537898 4.911368 4.864837 2.510360 1.107274 2.154482 8.810135 10.113800 8.854720 10.134524 7.028702 6.973598 10.095359 8.712643 10.102812 8.764384 4.735037 4.714113 2.985452 0.000000 10.510494 11.607818 2.997719 3.620134 8.561820 2.122144 7.193783 9.145983 9.644909 6.925451 6.243409 4.477617 9.457139 10.053566 5.699992 4.852076 3.240716 1.106512 2.168635 8.641388 10.148287 9.514137 10.560680 7.836007 6.732036 10.196052 8.628540 10.459861 9.348695 5.830459 4.314853 2.536952 1.795304 0.000000 10.492402 11.495752 2.435515 3.690580 8.520565 2.752841 7.187637 9.266228 9.420764 6.738482 6.484107 4.599847 9.215565 10.168548 5.526668 5.214340 3.470149 2.197929 1.099206 9.091025 10.331592 8.996641 10.237542 7.515245 7.100956 9.688722 8.262730 10.808518 9.601369 5.496548 4.989389 3.105247 2.550762 3.102624 0.000000 11.727902 12.879726 2.433143 4.556286 9.872780 3.452905 8.504184 10.543641 10.852910 8.096781 7.665262 5.763479 10.583246 11.475932 6.818835 6.301982 4.445763 2.194158 1.100052 10.220293 11.604830 10.514692 11.712379 8.916183 8.203295 11.164098 9.634443 12.038035 10.830886 6.766052 5.872194 3.829565 2.535271 2.510097 1.817708 0.000000 C13H17Cl3N2O 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 0 306.5108999999998 AuxInfo=1/0/N:15,16,10,11,19,13,14,18,8,9,12,7,17,3,1,2,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:36ClClClO1NNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s4s6s12;s6;s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s6;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349510 0.0980977 0.0774960 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= 12880 NPrTT= 62575 LenC2= 10237 LenP2D= 31321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2069.06450732835 -2068.39556721975 0.668940108600 -2069.03206357589 -0.636496356140 -2069.31246565504 -0.280402079151 -2069.32075391529 -0.008288260250 -2069.34978101720 -0.029027101905 -2069.35154302885 -0.001762011651 -2069.35175771717 -0.000214688321 -2069.35179478604 -0.000037068871 -2069.35209709940 -0.000302313356 -2069.35208193337 0.000015166025 -2069.35209871964 -0.000016786275 -2069.35209926921 -0.000000549569 -2069.35209938445 -0.000000115236 -2069.35209939921 -0.000000014756 -2069.35209940157 -0.000000002366 -2069.35209940165 -0.000000000081 -2069.35209940161 0.000000000047 -2069.35209940 18 2.062021189841e+03 -8.215344959374e+03 2.418110920666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408911. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.57D+02 1.87D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.44D+02 2.95D+00. 108 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.73D-01 9.09D-02. 108 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.67D-04 1.57D-03. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.06D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.42D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.64D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.341 8.859 211.191 -11.028 17.013 108.833 448.542 26.583 408.610 -28.492 58.584 180.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.900S 2018-04-12T09:14:31.000+02:00 -100.70128 -100.70006 -100.69428 -18.73025 -14.05461 -14.02937 -10.00315 -9.97278 -9.97261 -9.97165 -9.96816 -9.96738 -9.96624 -9.95027 -9.92760 -9.92096 -9.92077 -9.91775 -9.91630 -9.17987 -9.17865 -9.17296 -7.00560 -7.00440 -6.99841 -6.99206 -6.99180 -6.99085 -6.99057 -6.98545 -6.98492 -0.94383 -0.90074 -0.84960 -0.79318 -0.78955 -0.77806 -0.77183 -0.71429 -0.71085 -0.68929 -0.68190 -0.65199 -0.60433 -0.59832 -0.57975 -0.56336 -0.54833 -0.53221 -0.50966 -0.48757 -0.47357 -0.44851 -0.44652 -0.44238 -0.42494 -0.41711 -0.41054 -0.40468 -0.40131 -0.39006 -0.38879 -0.37910 -0.37288 -0.36829 -0.36319 -0.36051 -0.35492 -0.34771 -0.33610 -0.33544 -0.33028 -0.31058 -0.27896 -0.26943 -0.26646 -0.26554 -0.26491 -0.26291 -0.26031 -0.24294 -0.21989 -0.20583 -0.19260 -0.07036 -0.05463 -0.04665 -0.03805 -0.03311 0.01351 0.04810 0.05905 0.05953 0.07622 0.08193 0.09206 0.09532 0.09711 0.10244 0.10330 0.10854 0.11413 0.12716 0.14035 0.14336 0.14578 0.15432 0.15890 0.16648 0.16804 0.17055 0.18003 0.18453 0.19632 0.20201 0.20811 0.21590 0.22925 0.23132 0.23320 0.24348 0.24689 0.25659 0.25935 0.27419 0.28244 0.28818 0.29120 0.29580 0.30788 0.31233 0.31534 0.32398 0.33030 0.34385 0.34696 0.35699 0.36043 0.36601 0.37806 0.38035 0.38852 0.39505 0.40284 0.40471 0.41511 0.42236 0.42951 0.44491 0.44906 0.45820 0.47725 0.48429 0.49405 0.51099 0.51375 0.51954 0.57053 0.58365 0.59398 0.60573 0.61144 0.61581 0.63015 0.63525 0.65036 0.66784 0.67097 0.69717 0.70083 0.70243 0.71031 0.71778 0.73119 0.74965 0.75391 0.78304 0.80813 0.81988 0.84622 0.85097 0.85935 0.86305 0.88877 0.89705 0.90219 0.90852 0.92629 0.94504 0.95234 0.96278 0.98301 1.00082 1.01862 1.02615 1.03758 1.04295 1.06878 1.07932 1.09444 1.10369 1.10728 1.13062 1.13510 1.15660 1.16239 1.19063 1.21306 1.23281 1.24553 1.30468 1.38025 1.41831 1.44627 1.47788 1.52636 1.70116 5.89150 5.89275 5.89433 5.89560 5.89731 5.90731 5.91121 5.91268 5.91942 8.63578 8.64652 8.66213 22.27471 22.46396 22.47420 22.47570 22.51204 22.56164 22.56350 22.58785 22.59011 22.60196 22.65917 22.73412 22.78127 31.49049 31.52721 41.56448 217.50636 217.52005 217.53777 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 Cl Cl Cl 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 -0.052937 -0.051973 -0.084321 -0.296682 -0.168691 -0.388801 0.462311 -0.390786 -0.390830 -0.362735 -0.381813 0.298691 -0.585000 -0.583875 -0.394883 -0.363319 0.167486 -0.331689 -0.556516 0.250782 0.250975 0.253062 0.249658 0.235863 0.234391 0.269905 0.293559 0.268597 0.294393 0.275751 0.207656 0.310555 0.267429 0.244440 0.282225 0.267122 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 Cl Cl Cl O N N C C C C C C C C C C C C C -0.052937 -0.051973 -0.084321 -0.296682 -0.168691 -0.078247 0.462311 0.110970 0.111891 -0.126871 -0.147422 0.298691 -0.021536 -0.020886 -0.119132 -0.155663 0.167486 0.180180 -0.007168 0.00000 2.10358230e-01 5.28463407e-01 1.53921465e-01 2.90340511e+02 8.85904794e+00 2.11190634e+02 -1.10280307e+01 1.70127983e+01 1.08832527e+02 -0.8928 -0.0020 -0.0013 -0.0013 4.5730 6.7716 12.4023 24.9956 32.4111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5365 24.8974 32.3918 40.5047 47.2419 49.4520 68.1059 79.3229 100.2118 128.6033 137.4208 138.1361 194.2783 211.5942 225.7607 243.5319 255.0894 280.3091 309.3072 341.6033 377.9355 412.4990 430.5080 464.6467 473.8049 523.9213 537.3303 575.8613 586.4204 603.0709 633.5855 673.8356 683.1096 701.6782 743.6426 754.8755 785.5405 791.8692 796.7817 809.6778 839.1649 864.7676 938.8312 953.9227 978.6990 987.9294 993.4718 999.3594 1014.1724 1035.3881 1036.4443 1042.8617 1076.5764 1120.2654 1139.9867 1144.8927 1174.5304 1184.7037 1217.0830 1222.8352 1229.0649 1256.6818 1257.1535 1274.0898 1281.7601 1295.0798 1302.3417 1322.7439 1354.2462 1357.2792 1366.3817 1373.0505 1392.3134 1434.0850 1439.6833 1444.4555 1460.2560 1460.5277 1483.0433 1487.0934 1506.9583 1524.8705 1550.5795 1593.9033 1626.5514 2992.2251 3016.8735 3022.3554 3050.7982 3062.9655 3064.2062 3065.6234 3072.9353 3078.4946 3121.9064 3147.0882 3147.8152 3149.4063 3154.0912 3160.9972 3168.5649 3560.5150 11.4602 12.8679 12.6637 7.8144 11.6335 7.1341 3.7296 3.8029 3.1276 3.1540 4.5317 3.0556 10.2802 4.2878 6.6425 4.5584 3.6260 5.0057 4.3725 2.7145 4.9541 2.9512 3.1368 3.1666 3.1656 2.8834 4.7558 1.5023 3.7412 3.5590 6.7751 6.5388 4.0219 5.2427 3.9712 4.4340 1.1250 1.2984 2.3041 1.3874 1.6571 2.4831 1.4291 2.7549 2.4386 1.3527 2.9412 1.4267 1.7414 3.1562 2.6168 2.1743 2.7818 1.5531 1.3726 1.8337 1.5496 1.6155 1.3147 1.9041 1.2341 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