Gaussian 09 GINC-KIMIK2077 CBGUSER 000219871 EM64L-G09RevD.01 27-Nov-2017 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 333.68979999999976 0 1 AuxInfo=1/0/N:17,13,22,20,21,24,25,19,15,16,18,12,23,14,11,7,10,9,8,1,5,4,6,3,2/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2NN2N2C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;;s2s3s7;s4s6s7;s3s6;s2;s5s7;s10;s4;s11;s11;s13;s14;s14;s15;s16;s20s21;s1s18;s19;s23s24;s12;s13;s13;s4;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6206.inp" -scrdir="/scratch/" chk=000219871.chk nprocshared=4 mem=3GB #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 000219871 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 23 5 8 11 8 10 9 14 29 12 9 10 8 9 12 13 15 16 26 17 27 28 18 19 20 30 21 31 32 33 34 23 35 24 36 22 37 22 38 39 25 25 40 41 1.7284 1.3842 1.405 1.4437 1.3736 1.3591 1.3939 1.4295 1.0249 1.3452 1.364 1.3853 1.4426 1.4269 1.4373 1.5075 1.4044 1.4083 1.0787 1.5263 1.1126 1.1128 1.4033 1.4163 1.3972 1.0943 1.3949 1.0921 1.0987 1.0964 1.0975 1.3948 1.0977 1.3936 1.0874 1.3976 1.0901 1.3994 1.0899 1.0883 1.3949 1.3996 1.0911 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 9 9 14 2 9 8 8 9 2 2 3 4 4 6 3 3 6 2 2 15 5 5 7 10 10 10 17 17 27 4 4 18 11 11 20 11 11 21 13 13 13 32 32 33 14 14 23 14 14 24 15 15 22 16 16 22 20 20 21 1 1 18 19 19 25 23 23 24 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 10 14 29 29 12 10 9 12 12 3 7 7 6 7 7 6 13 13 15 16 16 7 26 26 17 27 28 27 28 28 18 19 19 20 30 30 21 31 31 32 33 34 33 34 34 23 35 35 24 36 36 22 37 37 22 38 38 21 39 39 18 25 25 25 40 40 24 41 41 109.8673 120.4657 129.6654 114.7675 128.7748 115.6929 115.5307 108.497 119.39 116.6217 105.2739 138.1039 129.8432 106.2715 123.885 121.6667 118.7979 119.5352 125.7986 117.8911 116.3103 119.981 119.2094 120.8095 110.0902 122.3811 127.5287 110.4021 109.8225 109.5946 110.2808 110.1923 106.4706 124.1005 115.7301 120.1689 119.0114 121.3409 119.6469 119.1354 120.5884 120.2758 111.4096 110.9206 111.5795 107.5052 107.6229 107.6066 118.0773 121.6853 120.2374 119.8139 120.7887 119.3973 120.6798 119.3052 120.015 120.5279 119.5117 119.9604 119.8355 120.1219 120.0425 118.3912 118.6202 122.9886 120.8439 119.6209 119.5352 118.1075 120.9769 120.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 11 11 5 5 8 8 10 10 8 8 14 14 29 29 9 9 29 29 2 2 10 10 9 9 9 9 12 12 8 8 12 12 8 8 9 9 3 3 3 6 6 6 2 2 16 16 2 2 15 15 10 10 10 27 27 27 28 28 28 4 4 19 19 4 4 18 18 11 11 30 30 11 11 31 31 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 18 18 19 19 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 8 8 8 8 11 11 11 11 8 8 10 10 9 9 9 9 14 14 14 14 12 12 9 9 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 12 12 3 7 3 7 15 16 15 16 2 7 6 13 6 7 6 7 18 19 18 19 7 26 4 7 3 13 2 3 2 3 4 6 4 6 5 26 5 26 17 27 28 17 27 28 20 30 20 30 21 31 21 31 32 33 34 32 33 34 32 33 34 23 35 23 35 24 36 24 36 22 37 22 37 22 38 22 38 1 25 1 25 25 40 25 40 21 39 21 39 20 39 20 39 24 41 24 41 23 41 23 41 0.0123 -179.5691 -179.8941 -0.0834 -0.3629 179.4478 -168.3023 11.589 12.2092 -167.8995 179.8037 0.0226 -0.4024 179.6016 -0.3448 179.8281 179.1659 -0.6612 -2.1261 178.1585 178.3625 -1.3529 0.0658 -179.8513 179.8064 -0.3677 0.592 -179.4119 -179.6746 0.1503 0.1172 179.9422 179.8605 0.0296 0.1612 -179.6698 -0.115 179.7968 179.6064 -0.4818 -96.2738 25.5416 142.1714 83.7298 -154.4548 -37.825 -179.9042 -0.2363 0.2063 179.8742 -179.9464 -0.1709 -0.056 179.7194 -59.8628 -179.5837 60.4539 178.5929 58.872 -61.0904 61.3373 -58.3836 -178.346 -179.726 0.3563 -0.0226 -179.9403 179.7475 -0.3147 0.0201 179.9579 -0.2024 179.838 -179.876 0.1644 -0.101 179.9589 -179.8772 0.1827 179.9778 0.0156 -0.1033 179.9346 -0.0097 179.9755 -179.9484 0.0368 0.0491 -179.9502 -179.9916 0.0091 0.1052 -179.8955 -179.9549 0.0444 -179.9676 0.0472 -0.0055 -179.9908 0.0024 179.9877 -179.9829 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14048 LenP2D= 43537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.31D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00380 0.00478 0.01176 0.01437 0.01466 0.01600 0.01651 0.01707 0.01747 0.01782 0.01785 0.01845 0.01961 0.01968 0.02021 0.02031 0.02075 0.02082 0.02104 0.02109 0.02115 0.02118 0.02123 0.02128 0.02137 0.02142 0.02149 0.02156 0.02200 0.02343 0.02686 0.03873 0.04294 0.04754 0.05204 0.05587 0.05682 0.09251 0.12201 0.12719 0.14461 0.15755 0.15877 0.15988 0.16000 0.16000 0.16001 0.16004 0.16013 0.16029 0.16042 0.16110 0.16115 0.17089 0.21166 0.21884 0.22011 0.22085 0.22326 0.22994 0.23463 0.23693 0.24174 0.24845 0.24962 0.25001 0.25102 0.25224 0.25875 0.28166 0.29966 0.30676 0.31619 0.32271 0.32351 0.33689 0.33892 0.34024 0.34194 0.34252 0.34340 0.34709 0.34801 0.34827 0.34882 0.35065 0.35081 0.35367 0.36289 0.36739 0.37999 0.38154 0.39697 0.40640 0.41225 0.41607 0.41817 0.42246 0.43090 0.44053 0.44193 0.44612 0.45175 0.45373 0.45809 0.45901 0.46232 0.46505 0.47154 0.48317 0.48590 0.49706 0.51912 0.52829 0.56773 0.65918 RFO step: Lambda=-2.99657491D-08. 1 2 0.00066898 0.00000022 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.45199 2.66263 2.63684 2.71526 2.58627 2.57586 2.62182 2.68256 1.93126 2.55985 2.57313 2.60904 2.70435 2.71220 2.70761 2.85762 2.67877 2.67798 2.05884 2.93222 2.08360 2.09006 2.68536 2.69044 2.66695 2.06420 2.66378 2.06352 2.08598 2.08708 2.08763 2.65384 2.06045 2.66030 2.07363 2.67078 2.07044 2.67339 2.07029 2.06987 2.65995 2.67370 2.06898 2.06527 1.93209 2.07403 2.27707 1.98749 2.28705 1.99931 1.99681 1.85158 2.08193 2.02385 1.83897 2.42037 2.23916 1.85965 2.18437 2.11211 2.08441 2.08666 2.20205 2.05667 2.02434 2.10250 2.07410 2.10658 1.94249 2.06444 2.27625 1.95360 1.89038 1.89576 1.92661 1.90289 1.89346 2.15266 2.04084 2.08968 2.07786 2.08779 2.11754 2.08301 2.08140 2.11878 1.92978 1.92571 1.93545 1.89194 1.89160 1.88809 2.06108 2.08268 2.13943 2.09881 2.09501 2.08936 2.10990 2.07821 2.09507 2.10568 2.08168 2.09582 2.08334 2.10028 2.09956 2.05763 2.06985 2.15570 2.11015 2.08874 2.08430 2.05095 2.11324 2.11900 -0.00009 3.14063 -3.13788 0.00027 0.00472 -3.14031 -3.12432 0.01563 0.01619 -3.12704 3.13702 -0.00053 0.00244 3.12664 -0.01152 3.13332 3.13644 -0.00191 0.00640 -3.13429 -3.14155 0.00094 -0.00013 -3.14116 3.13953 -0.00531 0.00050 -3.12399 3.14099 -0.00390 -0.00033 3.13795 -3.13803 0.00676 0.00318 -3.13522 0.00030 3.14123 -3.14094 0.00000 -1.91989 0.20810 2.26135 1.20609 -2.94910 -0.89586 3.13918 -0.00369 -0.00074 3.13958 -3.13940 0.00130 0.00055 3.14125 -1.01736 -3.11017 1.08136 -3.12446 1.06592 -1.02574 1.08043 -1.01238 -3.10403 -3.13989 0.00323 0.00078 -3.13929 3.14039 -0.00081 -0.00034 -3.14153 0.00028 -3.14143 -3.14002 0.00146 0.00012 -3.14151 -3.14056 0.00099 3.14048 -0.00061 -0.00270 3.13940 -0.00031 -3.14145 3.14089 -0.00026 0.00038 -3.14155 -3.14110 0.00016 -0.00058 3.14135 3.14105 -0.00021 -3.14111 0.00024 -0.00002 3.14132 0.00048 -3.14086 -3.14156 0.00029 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00008 -0.00045 -0.00044 -0.00051 -0.00058 -0.00057 -0.00064 -0.00036 -0.00035 -0.00042 0.00012 0.00012 0.00001 0.00001 -0.00011 -0.00006 -0.00001 0.00004 0.00001 -0.00003 -0.00005 -0.00009 0.00001 -0.00002 -0.00005 -0.00008 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00006 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00020 0.00005 0.00000 -0.00001 -0.00003 0.00006 0.00004 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00015 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00001 -0.00007 0.00004 0.00003 0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00005 -0.00001 -0.00003 -0.00008 0.00010 -0.00004 0.00004 0.00000 -0.00001 0.00007 -0.00006 0.00018 -0.00001 -0.00006 0.00006 0.00007 -0.00025 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00006 0.00006 -0.00004 -0.00009 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00033 -0.00039 0.00021 0.00024 0.00027 0.00030 -0.00041 -0.00015 -0.00047 -0.00021 -0.00008 -0.00012 0.00020 -0.00041 -0.00030 -0.00047 0.00000 -0.00016 0.00015 0.00026 -0.00015 -0.00004 0.00029 0.00010 -0.00027 -0.00011 -0.00009 0.00051 -0.00009 -0.00006 -0.00006 -0.00003 0.00033 0.00017 0.00029 0.00013 -0.00015 0.00007 -0.00011 0.00011 -0.00007 0.00011 -0.00023 -0.00062 -0.00043 -0.00077 0.00023 0.00032 -0.00003 0.00006 -0.00024 -0.00017 0.00002 0.00009 -0.00045 -0.00044 -0.00052 -0.00060 -0.00059 -0.00067 -0.00036 -0.00036 -0.00044 0.00012 0.00011 0.00001 0.00000 -0.00011 -0.00006 -0.00001 0.00004 0.00002 -0.00003 -0.00007 -0.00012 0.00001 -0.00002 -0.00007 -0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00006 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 3.45219 2.66267 2.63684 2.71526 2.58624 2.57591 2.62186 2.68258 1.93127 2.55986 2.57316 2.60900 2.70440 2.71217 2.70761 2.85769 2.67876 2.67799 2.05885 2.93207 2.08363 2.09009 2.68537 2.69045 2.66695 2.06420 2.66377 2.06353 2.08598 2.08708 2.08764 2.65383 2.06046 2.66030 2.07362 2.67077 2.07044 2.67339 2.07029 2.06986 2.65993 2.67371 2.06898 2.06527 1.93208 2.07410 2.27701 1.98748 2.28699 1.99934 1.99684 1.85159 2.08197 2.02383 1.83897 2.42039 2.23913 1.85965 2.18440 2.11207 2.08446 2.08665 2.20202 2.05659 2.02444 2.10247 2.07414 2.10658 1.94249 2.06451 2.27619 1.95378 1.89037 1.89570 1.92667 1.90295 1.89321 2.15264 2.04087 2.08968 2.07786 2.08783 2.11750 2.08300 2.08142 2.11876 1.92978 1.92577 1.93551 1.89190 1.89151 1.88809 2.06105 2.08272 2.13941 2.09881 2.09502 2.08935 2.10990 2.07822 2.09507 2.10567 2.08169 2.09582 2.08336 2.10027 2.09956 2.05759 2.06985 2.15574 2.11015 2.08872 2.08431 2.05093 2.11325 2.11901 -0.00042 3.14024 -3.13767 0.00051 0.00499 -3.14001 -3.12473 0.01548 0.01572 -3.12725 3.13694 -0.00065 0.00264 3.12624 -0.01182 3.13285 3.13645 -0.00207 0.00656 -3.13403 3.14148 0.00090 0.00016 -3.14105 3.13925 -0.00542 0.00041 -3.12348 3.14091 -0.00396 -0.00039 3.13793 -3.13769 0.00693 0.00347 -3.13509 0.00015 3.14130 -3.14105 0.00011 -1.91996 0.20822 2.26112 1.20547 -2.94953 -0.89663 3.13941 -0.00337 -0.00077 3.13963 -3.13965 0.00113 0.00056 3.14134 -1.01781 -3.11061 1.08084 -3.12506 1.06533 -1.02640 1.08006 -1.01273 -3.10447 -3.13977 0.00334 0.00078 -3.13929 3.14027 -0.00087 -0.00035 -3.14149 0.00029 -3.14146 -3.14009 0.00134 0.00013 -3.14153 -3.14063 0.00090 3.14045 -0.00061 -0.00271 3.13941 -0.00030 -3.14142 3.14084 -0.00028 0.00039 -3.14157 -3.14104 0.00018 -0.00060 3.14136 3.14106 -0.00017 -3.14108 0.00025 -0.00002 3.14132 0.00049 -3.14085 -3.14158 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.002817 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.971381e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 23 5 8 11 8 10 9 14 29 12 9 10 8 9 12 13 15 16 26 17 27 28 18 19 20 30 21 31 32 33 34 23 35 24 36 22 37 22 38 39 25 25 40 41 1.8267 1.409 1.3954 1.4369 1.3686 1.3631 1.3874 1.4196 1.022 1.3546 1.3616 1.3806 1.4311 1.4352 1.4328 1.5122 1.4175 1.4171 1.0895 1.5517 1.1026 1.106 1.421 1.4237 1.4113 1.0923 1.4096 1.092 1.1039 1.1044 1.1047 1.4044 1.0903 1.4078 1.0973 1.4133 1.0956 1.4147 1.0955 1.0953 1.4076 1.4149 1.0949 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 9 9 14 2 9 8 8 9 2 2 3 4 4 6 3 3 6 2 2 15 5 5 7 10 10 10 17 17 27 4 4 18 11 11 20 11 11 21 13 13 13 32 32 33 14 14 23 14 14 24 15 15 22 16 16 22 20 20 21 1 1 18 19 19 25 23 23 24 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 10 14 29 29 12 10 9 12 12 3 7 7 6 7 7 6 13 13 15 16 16 7 26 26 17 27 28 27 28 28 18 19 19 20 30 30 21 31 31 32 33 34 33 34 34 23 35 35 24 36 36 22 37 37 22 38 38 21 39 39 18 25 25 25 40 40 24 41 41 110.7003 118.8332 130.4664 113.8747 131.0384 114.5519 114.4089 106.0879 119.286 115.9582 105.3649 138.6768 128.2946 106.5501 125.155 121.0152 119.428 119.5566 126.1683 117.8387 115.986 120.4646 118.8373 120.6981 111.2966 118.2839 130.4195 111.9328 108.3109 108.619 110.3864 109.0273 108.4874 123.3386 116.9316 119.7298 119.0525 119.6216 121.3259 119.3475 119.2556 121.3969 110.5681 110.3353 110.8933 108.4003 108.3808 108.1795 118.091 119.3285 122.5804 120.2531 120.0352 119.7117 120.8885 119.0726 120.0389 120.6466 119.2718 120.0816 119.3668 120.3371 120.296 117.8935 118.5937 123.5127 120.9027 119.6757 119.4215 117.5107 121.0798 121.4095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 5 5 11 11 5 5 8 8 10 10 8 8 14 14 29 29 9 9 29 29 2 2 10 10 9 9 9 9 12 12 8 8 12 12 8 8 9 9 3 3 3 6 6 6 2 2 16 16 2 2 15 15 10 10 10 27 27 27 28 28 28 4 4 19 19 4 4 18 18 11 11 30 30 11 11 31 31 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 18 18 19 19 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 8 8 8 8 11 11 11 11 8 8 10 10 9 9 9 9 14 14 14 14 12 12 9 9 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 12 12 3 7 3 7 15 16 15 16 2 7 6 13 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 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4.550911 1.380647 2.745352 2.289352 2.366320 0.000000 10.364627 1.436856 3.176066 6.117905 2.450010 5.269691 3.682259 2.571767 4.951984 4.510416 0.000000 8.327213 2.208641 3.606417 3.203698 1.354616 3.830177 1.432806 2.277617 2.683569 4.130808 3.562613 0.000000 5.895046 4.941444 2.463706 4.845500 5.987690 2.454067 4.256616 3.685355 3.718402 1.512188 5.565305 5.640423 0.000000 4.098743 6.072940 5.281354 1.419551 5.903585 3.022600 3.812368 4.982076 2.554648 4.401406 7.468656 4.616075 5.291018 0.000000 10.439632 2.477769 3.034311 6.773427 3.750988 5.434936 4.431660 3.065398 5.469930 4.376155 1.417546 4.682787 5.083197 8.022968 0.000000 11.615477 2.457036 4.571737 7.070598 2.799953 6.537682 4.664010 3.802604 6.042565 5.884533 1.417126 4.132495 6.979905 8.469550 2.463487 0.000000 5.584701 5.834888 3.486410 5.289917 6.814759 3.099981 5.024444 4.594107 4.341970 2.539141 6.467622 6.394968 1.551665 5.527486 5.977302 7.859042 0.000000 2.776577 6.695489 5.374116 2.500348 6.792238 2.929143 4.537695 5.435739 3.114641 4.227757 8.004575 5.606085 4.721682 1.421033 8.329008 9.149004 4.793496 0.000000 4.615045 7.075544 6.592400 2.423401 6.666944 4.424108 4.827312 6.131446 3.770322 5.795774 8.504880 5.318673 6.714487 1.423720 9.196632 9.374652 6.900384 2.460268 0.000000 11.759015 3.758784 4.377931 8.181938 4.887785 6.808636 5.823140 4.473817 6.881171 5.684265 2.438065 5.958019 6.209944 9.433953 1.411289 2.826386 7.049606 9.718006 10.604794 0.000000 12.804506 3.746028 5.545993 8.426844 4.209507 7.709528 6.000144 5.003517 7.340188 6.902762 2.439940 5.539852 7.825450 9.812486 2.831677 1.409609 8.688970 10.422497 10.757357 2.441280 0.000000 12.879859 4.262080 5.477807 8.925401 5.082855 7.836208 6.496885 5.284266 7.710600 6.828674 2.825338 6.325821 7.503885 10.252844 2.457054 2.453852 8.344109 10.686967 11.323753 1.413313 1.414698 0.000000 1.826712 8.097652 6.731135 3.751496 8.154331 4.286946 5.923429 6.839247 4.509938 5.527595 9.408661 6.931539 5.814107 2.422999 9.711869 10.549653 5.714128 1.404354 2.788344 11.093531 11.826668 12.082955 0.000000 4.097460 8.420639 7.732727 3.723489 8.064750 5.415490 6.158729 7.406694 4.993790 6.793095 9.840596 6.719834 7.505262 2.455277 10.461770 10.752576 7.548793 2.837745 1.407771 11.873002 12.126850 12.648341 2.413081 0.000000 2.789149 8.897408 7.816860 4.269400 8.751062 5.384582 6.648907 7.737690 5.320024 6.703202 10.271247 7.448735 7.137658 2.851761 10.717845 11.312229 7.050946 2.477158 2.455515 12.119693 12.642838 13.021487 1.407584 1.414860 0.000000 8.554731 3.234906 4.650854 3.281686 2.102524 4.515489 2.294385 3.350179 3.219238 5.038020 4.509322 1.089492 6.547651 4.598231 5.710200 4.863813 7.236434 5.781039 5.011922 6.938061 6.266147 7.185211 7.007497 6.414846 7.320558 0.000000 6.935815 4.933127 2.511032 5.726695 6.143803 3.354870 4.746670 3.868444 4.491159 2.133095 5.276287 6.032037 1.102595 6.298574 4.545361 6.682982 2.194387 5.797785 7.720430 5.514051 7.361657 6.869969 6.901432 8.561629 8.222568 7.022591 0.000000 5.316413 5.628333 3.228008 4.931046 6.586041 2.667456 4.717689 4.335918 3.976276 2.139615 6.323405 6.120780 1.106014 5.170072 5.889114 7.722199 2.179434 4.430890 6.566808 7.011540 8.595661 8.295365 5.394570 7.232285 6.746098 6.955370 1.792309 0.000000 6.130515 4.685406 4.756497 1.021979 4.163062 3.273220 2.537547 3.952610 2.036581 4.402645 6.122021 2.811385 5.713809 2.063638 6.966022 6.900235 6.193666 3.371134 2.509678 8.350192 8.295309 8.946400 4.486500 3.914748 4.747446 2.574767 6.523767 5.856391 0.000000 9.584216 2.701442 2.262272 6.345751 4.101850 4.707904 4.180267 2.749265 4.980776 3.516012 2.175615 4.762186 4.051978 7.490991 1.092328 3.447900 4.962282 7.635966 8.750784 2.188122 3.923912 3.452647 8.988869 9.946059 10.076140 5.842372 3.463114 4.876484 6.690671 0.000000 11.721787 2.661459 5.066134 6.886639 2.411153 6.733632 4.597432 4.053229 6.028587 6.289583 2.170980 3.752379 7.526755 8.305571 3.445073 1.091970 8.390713 9.134574 9.071021 3.918201 2.187048 3.450641 10.515274 10.471777 11.155897 4.279072 7.363061 8.225321 6.562901 4.337547 0.000000 4.640590 6.134247 3.935688 4.714590 6.929662 2.823949 4.935938 4.822752 4.009017 2.789864 6.960861 6.309963 2.197646 4.739570 6.665091 8.323073 1.103854 3.909453 6.055513 7.833302 9.272700 9.066604 4.740869 6.603917 6.057223 7.028195 3.109855 2.536488 5.655371 5.709241 8.733477 0.000000 5.784832 6.809622 4.399630 6.276402 7.851023 4.079827 6.086480 5.596272 5.374597 3.492216 7.335534 7.466905 2.195111 6.385599 6.697393 8.735202 1.104433 5.488261 7.739050 7.652554 9.472415 9.001171 6.235999 8.261552 7.611078 8.318708 2.546680 2.508012 7.212948 5.639562 9.333566 1.791066 0.000000 6.431182 5.558091 3.418127 5.588524 6.569359 3.521156 5.019924 4.461260 4.570103 2.823846 6.074733 6.282944 2.202436 5.987855 5.553202 7.419534 1.104725 5.434786 7.328700 6.559988 8.187101 7.820869 6.419936 8.068451 7.688146 7.154154 2.540657 3.103846 6.395187 4.596683 7.981187 1.791083 1.789278 0.000000 2.929878 6.238773 4.602564 2.745377 6.554729 2.199204 4.253095 4.896376 2.836737 3.350896 7.454742 5.502406 3.669821 2.173947 7.621045 8.688498 3.766880 1.090345 3.444451 8.980225 9.893742 10.033286 2.193204 3.928019 3.470352 5.879238 4.754221 3.368442 3.745647 6.843987 8.797837 2.947943 4.446550 4.487166 0.000000 5.712351 6.951208 6.861884 2.634887 6.334124 4.935920 4.795300 6.191098 4.015054 6.254983 8.386925 4.984330 7.339393 2.189752 9.226814 9.113606 7.605310 3.455365 1.097315 10.615913 10.517755 11.209440 3.885643 2.171913 3.445195 4.472154 8.287087 7.278531 2.269523 8.904928 8.690750 6.824693 8.514615 7.935395 4.351329 0.000000 11.989358 4.640589 4.769108 8.816813 5.863693 7.210062 6.547329 5.140426 7.468773 5.970619 3.428337 6.847985 6.233423 9.994911 2.166759 3.922008 7.017182 10.138921 11.233347 1.095632 3.436613 2.179026 11.480886 12.449046 12.585540 7.866410 5.395891 7.023051 9.084257 2.511702 5.013785 7.906098 7.476679 6.527298 9.319024 11.331078 0.000000 13.764382 4.622017 6.586246 9.218133 4.836950 8.675622 6.825733 5.946349 8.209796 7.934100 3.430564 6.191368 8.900500 10.623748 3.927217 2.167349 9.755560 11.316054 11.488494 3.436602 1.095549 2.180663 12.716943 12.877091 13.470435 6.788465 8.453657 9.660990 8.994102 5.019425 2.514267 10.312000 10.553660 9.236927 10.841349 11.166732 4.346062 0.000000 13.886953 5.357396 6.482390 10.016482 6.149753 8.873499 7.590182 6.362267 8.791416 7.817546 3.920664 7.409720 8.391766 11.337650 3.448499 3.445641 9.202703 11.744838 12.417345 2.181968 2.182776 1.095326 13.136658 13.738757 14.095628 8.249524 7.680633 9.180430 10.041505 4.358917 4.357943 9.978872 9.790808 8.652333 11.065296 12.304032 2.515010 2.516382 0.000000 4.961924 9.231765 8.717713 4.592005 8.751363 6.451540 6.992176 8.300205 5.924425 7.832044 10.664364 7.396818 8.588142 3.445380 11.365119 11.496500 8.625953 3.932595 2.169493 12.773724 12.888766 13.486136 3.409407 1.094855 2.173117 6.956337 9.638775 8.319474 4.596945 10.902231 11.135914 7.671180 9.342086 9.116889 5.022851 2.493694 13.392654 13.587255 14.580437 0.000000 2.923349 9.982255 8.834484 5.362272 9.843493 6.390940 7.737779 8.807022 6.397641 7.677153 11.349443 8.538825 7.994167 3.944571 11.766076 12.401652 7.823757 3.462058 3.451468 13.163087 13.728208 14.088121 2.182654 2.192702 1.092892 8.389813 9.080873 7.541107 5.821215 11.096236 12.248703 6.805443 8.283761 8.495445 4.369189 4.354263 13.600558 14.561034 15.158340 2.522336 0.000000 0.4946520 0.0867650 0.0743597 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= 268 268 269 269 269 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14030 LenP2D= 43468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.90D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 268 268 268 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.60912275104 -1465.66014314883 -0.051020397787 -1465.93936340904 -0.279220260208 -1465.92145389356 0.017909515484 -1466.01012742512 -0.088673531566 -1466.01865296335 -0.008525538229 -1466.01993110530 -0.001278141952 -1466.02003803725 -0.000106931947 -1466.02006480538 -0.000026768128 -1466.02002669335 0.000038112027 -1466.02003655945 -0.000009866102 -1466.02003347070 0.000003088755 -1466.02003713258 -0.000003661884 -1466.02003723695 -0.000000104365 -1466.02003723969 -0.000000002745 -1466.02003723984 -0.000000000148 -1466.02003723984 -0.000000000005 -1466.02003723993 -0.000000000085 -1466.02003724 18 1.460415496683e+03 -7.606329844056e+03 2.592763985888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52571489e-02 -9.39126580e-01 1.41197366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015071141 0.041462468 -0.003944880 -0.007960966 0.015056020 -0.001432300 0.008802899 -0.004352541 0.001653358 -0.002160983 0.011235807 -0.001585759 0.013347864 -0.022095127 0.002191514 0.000315816 0.001435430 0.001054544 0.013219846 0.001827099 -0.000262263 -0.011173537 0.001594875 0.000718724 -0.002648320 -0.001714446 0.001007841 -0.002839210 -0.009004948 -0.006396588 -0.013454406 -0.007348825 0.000090177 -0.006190142 0.018832318 -0.002920298 0.001852421 0.001889163 -0.014577070 0.016632292 -0.013684405 0.001858632 -0.009013382 0.010230309 0.001472439 -0.006518484 -0.009946068 -0.000014418 -0.003334684 0.005754157 0.008372868 0.007162937 0.013105622 -0.000854456 0.002690103 -0.000423918 0.000111455 0.002503483 0.008228313 0.000310759 0.006933239 -0.005875454 -0.000612532 0.011375822 0.003026113 -0.000383192 0.007165671 -0.024160300 0.002263832 -0.006452715 -0.008507497 0.000655484 -0.008904964 -0.001623328 -0.000134318 0.002659345 -0.009227366 0.001270391 -0.002170781 -0.004513077 0.004005330 0.002172889 -0.002775367 0.004391667 -0.000831821 0.003565277 -0.000513751 -0.001472250 -0.003405120 -0.000999695 -0.002828668 0.000548381 0.000281200 -0.003407312 -0.002243859 0.001000493 -0.000799883 0.005597360 -0.000961017 0.004389916 -0.001089518 0.002107179 -0.000067839 -0.007076669 0.000408404 0.003522492 -0.005449267 0.000545869 0.000690311 0.003471193 0.000359629 0.002431075 -0.002780497 -0.000351727 0.004753233 0.001332580 -0.000134359 -0.001810184 -0.002011491 0.000133560 -0.003509981 0.001116601 -0.000186728 0.041462468 0.007641440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.02966374975 -1466.02969475030 -0.000031000553 -1466.02979215839 -0.000097408089 -1466.02980079298 -0.000008634592 -1466.02979843794 0.000002355041 -1466.02980112462 -0.000002686681 -1466.02980120929 -0.000000084663 -1466.02980120963 -0.000000000341 -1466.02980120976 -0.000000000134 -1466.02980120978 -0.000000000020 -1466.02980121 10 1.459859578767e+03 -7.585509419365e+03 2.582633149765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702151 -14.095927 -14.066472 -14.047018 -14.012283 -14.008334 -10.014615 -9.991057 -9.983686 -9.976751 -9.972494 -9.958947 -9.952644 -9.938521 -9.928251 -9.926543 -9.922672 -9.916956 -9.910070 -9.909271 -9.907651 -9.907517 -9.905047 -9.901115 -9.886030 -9.181183 -7.006931 -6.993266 -6.992845 -0.986459 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57.397929 57.396580 57.393167 57.384070 57.382052 80.085923 80.068520 80.055367 80.072320 80.068556 561.935916 1.459859578767D+03 PT18470S 2017-11-27T17:32:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.018236 -0.287121 -0.046486 -0.478299 0.006696 -0.128976 -0.060995 0.116772 0.233524 0.047688 0.426095 -0.427070 -0.456761 0.505322 -0.356989 -0.407613 -0.695310 -0.271779 -0.498427 -0.230023 -0.203480 -0.247585 -0.138271 -0.173781 -0.275870 0.257269 0.225593 0.220808 0.318008 0.307132 0.283385 0.233843 0.228229 0.229367 0.341851 0.230707 0.231747 0.233225 0.233500 0.233735 0.258578 0.00000 -14.00833 -10.01462 -9.99106 -9.98369 -9.97675 -9.97249 -9.95895 -9.95264 -9.93852 -9.92825 -9.92654 -9.92267 -9.91696 -9.91007 -9.90927 -9.90765 -9.90752 -9.90505 -9.90112 -9.88603 -9.18118 -7.00693 -6.99327 -6.99285 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97463 1.01026 1.08778 0.92998 1.80077 1.78450 1.80227 0.22746 0.22876 0.22794 0.89821 0.69060 0.91083 0.92173 0.62195 0.98041 1.15925 0.83090 0.83106 0.76215 0.99702 0.92355 1.13320 0.16672 0.08256 0.40263 1.15972 0.83028 0.88362 0.75356 1.06090 0.98751 0.89382 0.14921 0.03763 0.30059 1.15907 0.83117 0.81798 0.76009 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0.22973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065946 -0.289044 -0.056830 -0.464339 0.001271 -0.129739 -0.046499 0.136781 0.224433 0.050088 0.401147 -0.428408 -0.458585 0.481266 -0.355820 -0.402627 -0.683232 -0.272333 -0.479644 -0.226806 -0.204173 -0.245965 -0.090346 -0.177721 -0.276986 0.257759 0.228872 0.220918 0.319431 0.315613 0.286212 0.235580 0.224187 0.223690 0.345112 0.225153 0.226953 0.228640 0.229334 0.233440 0.259162 0.00000 -1.29342737e-01 -1.09933892e+00 1.43758708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3288 -2.7942 0.3654 2.8371 -145.4076 -138.2198 -159.5777 18.2825 -1.4515 -0.8871 2.3275 9.5153 -11.8427 18.2825 -1.4515 -0.8871 195.4625 -84.7076 39.3098 30.7622 -99.3779 19.9242 34.4465 -18.8798 13.4533 -1.5181 -13666.4861 -2698.2441 -256.8785 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-0.000001198 0.000002757 0.000006301 0.000003516 -0.000002976 -0.000007243 0.000000169 0.000003821 0.000007836 -0.000039861 0.000002006 0.000009442 -0.000006789 -0.000003651 -0.000001644 0.000016290 -0.000004592 -0.000001917 0.000004291 -0.000001245 0.000004078 0.000008432 -0.000007285 0.000007549 -0.000001182 -0.000009688 -0.000000158 -0.000000906 -0.000003147 0.000001236 0.000002289 0.000008922 0.000001073 0.000001079 -0.000002758 0.000003161 0.000005365 0.000009383 -0.000001597 -0.000002126 0.000010629 -0.000008610 -0.000004598 0.000009632 -0.000002025 0.000004725 -0.000002485 -0.000001958 0.000004898 -0.000006300 0.000000170 -0.000001708 0.000003888 -0.000001862 0.000001821 0.000000141 -0.000002605 0.000000461 0.000003047 -0.000000747 0.000000796 -0.000006363 0.000004167 -0.000000951 -0.000003693 333.68979999999976 AuxInfo=1/0/N:17,13,22,20,21,24,25,19,15,16,18,12,23,14,11,7,10,9,8,1,5,4,6,3,2/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2NN2N2C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;;s2s3s7;s4s6s7;s3s6;s2;s5s7;s10;s4;s11;s11;s13;s14;s14;s15;s16;s20s21;s1s18;s19;s23s24;s12;s13;s13;s4;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000219871 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.68979999999976 0 1 AuxInfo=1/0/N:17,13,22,20,21,24,25,19,15,16,18,12,23,14,11,7,10,9,8,1,5,4,6,3,2/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2NN2N2C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;;s2s3s7;s4s6s7;s3s6;s2;s5s7;s10;s4;s11;s11;s13;s14;s14;s15;s16;s20s21;s1s18;s19;s23s24;s12;s13;s13;s4;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7717.inp" -scrdir="/scratch/" chk=000219871-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219871 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000047 0.117997 0.026708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.041079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.9869203372 290 676 290 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 AuxInfo=1/0/N:17,13,22,20,21,24,25,19,15,16,18,12,23,14,11,7,10,9,8,1,5,4,6,3,2/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2NN2N2C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;;s2s3s7;s4s6s7;s3s6;s2;s5s7;s10;s4;s11;s11;s13;s14;s14;s15;s16;s20s21;s1s18;s19;s23s24;s12;s13;s13;s4;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.167944 0.000000 7.405761 2.487357 0.000000 5.276156 4.702436 4.239896 0.000000 9.448118 1.409000 3.638464 4.484063 0.000000 5.095050 4.111838 2.446522 2.392862 4.637674 0.000000 7.152683 2.265537 2.485254 2.437522 2.301690 2.417017 0.000000 7.818054 1.395359 1.368592 3.708271 2.306997 2.735239 1.431082 0.000000 5.720297 3.597510 2.852489 1.387408 3.728159 1.361639 1.435233 2.430220 0.000000 6.075181 3.638564 1.363084 3.646982 4.550911 1.380646 2.745351 2.289351 2.366319 0.000000 10.364627 1.436856 3.176066 6.117904 2.450009 5.269691 3.682258 2.571767 4.951983 4.510416 0.000000 8.327212 2.208641 3.606417 3.203697 1.354617 3.830177 1.432806 2.277617 2.683569 4.130808 3.562614 0.000000 5.895046 4.941444 2.463706 4.845500 5.987690 2.454067 4.256616 3.685355 3.718401 1.512189 5.565304 5.640423 0.000000 4.098743 6.072940 5.281353 1.419552 5.903586 3.022600 3.812368 4.982076 2.554649 4.401405 7.468656 4.616075 5.291018 0.000000 10.439631 2.477769 3.034311 6.773427 3.750988 5.434936 4.431660 3.065398 5.469929 4.376155 1.417547 4.682787 5.083196 8.022968 0.000000 11.615477 2.457035 4.571736 7.070597 2.799953 6.537682 4.664010 3.802604 6.042564 5.884533 1.417126 4.132496 6.979905 8.469550 2.463487 0.000000 5.584701 5.834888 3.486410 5.289917 6.814759 3.099981 5.024444 4.594107 4.341969 2.539141 6.467621 6.394968 1.551665 5.527486 5.977302 7.859042 0.000000 2.776577 6.695489 5.374115 2.500349 6.792238 2.929142 4.537695 5.435739 3.114641 4.227756 8.004574 5.606085 4.721682 1.421033 8.329008 9.149003 4.793496 0.000000 4.615045 7.075544 6.592399 2.423402 6.666944 4.424108 4.827312 6.131446 3.770323 5.795773 8.504880 5.318673 6.714487 1.423720 9.196631 9.374652 6.900384 2.460268 0.000000 11.759015 3.758785 4.377931 8.181937 4.887784 6.808636 5.823140 4.473817 6.881170 5.684265 2.438066 5.958019 6.209943 9.433953 1.411289 2.826386 7.049605 9.718006 10.604794 0.000000 12.804506 3.746028 5.545994 8.426844 4.209507 7.709529 6.000144 5.003517 7.340188 6.902762 2.439940 5.539852 7.825450 9.812487 2.831677 1.409609 8.688970 10.422496 10.757357 2.441280 0.000000 12.879859 4.262080 5.477807 8.925401 5.082854 7.836208 6.496885 5.284266 7.710600 6.828674 2.825338 6.325821 7.503885 10.252844 2.457055 2.453852 8.344108 10.686966 11.323753 1.413314 1.414698 0.000000 1.826712 8.097652 6.731134 3.751496 8.154331 4.286945 5.923428 6.839246 4.509938 5.527594 9.408660 6.931539 5.814106 2.422998 9.711868 10.549653 5.714127 1.404354 2.788344 11.093530 11.826668 12.082955 0.000000 4.097459 8.420639 7.732726 3.723490 8.064751 5.415490 6.158729 7.406693 4.993791 6.793095 9.840596 6.719834 7.505261 2.455277 10.461770 10.752576 7.548793 2.837745 1.407771 11.873002 12.126850 12.648341 2.413081 0.000000 2.789149 8.897408 7.816859 4.269401 8.751062 5.384582 6.648907 7.737690 5.320024 6.703202 10.271247 7.448735 7.137658 2.851761 10.717845 11.312228 7.050946 2.477158 2.455515 12.119693 12.642837 13.021486 1.407585 1.414859 0.000000 8.554732 3.234905 4.650854 3.281686 2.102524 4.515489 2.294386 3.350179 3.219238 5.038020 4.509322 1.089492 6.547651 4.598232 5.710200 4.863813 7.236434 5.781040 5.011923 6.938061 6.266147 7.185211 7.007498 6.414846 7.320558 0.000000 6.935814 4.933127 2.511032 5.726695 6.143803 3.354869 4.746670 3.868443 4.491158 2.133095 5.276287 6.032037 1.102595 6.298573 4.545361 6.682982 2.194386 5.797784 7.720430 5.514051 7.361657 6.869969 6.901431 8.561628 8.222567 7.022591 0.000000 5.316413 5.628334 3.228008 4.931047 6.586041 2.667456 4.717689 4.335918 3.976275 2.139616 6.323405 6.120781 1.106014 5.170072 5.889114 7.722199 2.179434 4.430890 6.566809 7.011540 8.595661 8.295366 5.394569 7.232285 6.746098 6.955370 1.792308 0.000000 6.130515 4.685406 4.756496 1.021979 4.163062 3.273220 2.537547 3.952610 2.036582 4.402645 6.122020 2.811384 5.713810 2.063638 6.966022 6.900234 6.193667 3.371134 2.509678 8.350192 8.295310 8.946400 4.486500 3.914749 4.747446 2.574767 6.523767 5.856392 0.000000 9.584215 2.701443 2.262272 6.345751 4.101850 4.707904 4.180266 2.749265 4.980775 3.516012 2.175615 4.762187 4.051977 7.490991 1.092328 3.447900 4.962281 7.635965 8.750784 2.188122 3.923912 3.452647 8.988868 9.946058 10.076140 5.842372 3.463114 4.876483 6.690671 0.000000 11.721787 2.661458 5.066134 6.886639 2.411152 6.733632 4.597432 4.053229 6.028587 6.289583 2.170980 3.752379 7.526755 8.305571 3.445074 1.091970 8.390713 9.134573 9.071020 3.918201 2.187049 3.450641 10.515273 10.471777 11.155897 4.279071 7.363062 8.225321 6.562900 4.337548 0.000000 4.640590 6.134248 3.935688 4.714590 6.929662 2.823949 4.935938 4.822752 4.009017 2.789864 6.960861 6.309963 2.197646 4.739570 6.665090 8.323073 1.103855 3.909453 6.055513 7.833301 9.272700 9.066604 4.740869 6.603917 6.057223 7.028195 3.109854 2.536487 5.655371 5.709240 8.733477 0.000000 5.784832 6.809622 4.399629 6.276402 7.851023 4.079827 6.086479 5.596272 5.374597 3.492216 7.335533 7.466904 2.195111 6.385599 6.697392 8.735201 1.104432 5.488260 7.739050 7.652553 9.472415 9.001171 6.235998 8.261552 7.611078 8.318708 2.546679 2.508012 7.212948 5.639561 9.333566 1.791065 0.000000 6.431182 5.558092 3.418127 5.588524 6.569359 3.521156 5.019924 4.461260 4.570103 2.823846 6.074732 6.282944 2.202437 5.987856 5.553202 7.419534 1.104726 5.434785 7.328700 6.559987 8.187101 7.820869 6.419936 8.068451 7.688146 7.154154 2.540657 3.103846 6.395187 4.596682 7.981187 1.791083 1.789278 0.000000 2.929878 6.238773 4.602564 2.745377 6.554730 2.199204 4.253095 4.896375 2.836737 3.350896 7.454742 5.502405 3.669821 2.173948 7.621045 8.688497 3.766880 1.090345 3.444451 8.980225 9.893742 10.033286 2.193204 3.928019 3.470352 5.879238 4.754220 3.368441 3.745647 6.843986 8.797837 2.947943 4.446550 4.487166 0.000000 5.712350 6.951208 6.861884 2.634887 6.334125 4.935920 4.795300 6.191097 4.015055 6.254982 8.386925 4.984330 7.339393 2.189751 9.226814 9.113607 7.605310 3.455365 1.097315 10.615913 10.517756 11.209441 3.885643 2.171913 3.445194 4.472154 8.287086 7.278531 2.269523 8.904928 8.690750 6.824693 8.514614 7.935395 4.351328 0.000000 11.989359 4.640589 4.769109 8.816813 5.863693 7.210063 6.547329 5.140426 7.468773 5.970620 3.428337 6.847986 6.233423 9.994911 2.166759 3.922007 7.017182 10.138921 11.233347 1.095631 3.436613 2.179026 11.480886 12.449047 12.585540 7.866410 5.395892 7.023051 9.084257 2.511702 5.013785 7.906099 7.476679 6.527299 9.319024 11.331078 0.000000 13.764382 4.622017 6.586246 9.218133 4.836950 8.675622 6.825733 5.946349 8.209796 7.934100 3.430564 6.191369 8.900500 10.623748 3.927217 2.167349 9.755560 11.316054 11.488495 3.436602 1.095549 2.180663 12.716943 12.877092 13.470435 6.788465 8.453657 9.660990 8.994102 5.019426 2.514268 10.312000 10.553660 9.236927 10.841349 11.166732 4.346062 0.000000 13.886953 5.357396 6.482390 10.016481 6.149753 8.873499 7.590181 6.362267 8.791415 7.817545 3.920665 7.409720 8.391765 11.337650 3.448499 3.445641 9.202702 11.744837 12.417345 2.181968 2.182777 1.095326 13.136657 13.738756 14.095628 8.249524 7.680633 9.180430 10.041505 4.358917 4.357943 9.978872 9.790807 8.652332 11.065295 12.304032 2.515009 2.516382 0.000000 4.961923 9.231765 8.717713 4.592006 8.751364 6.451540 6.992176 8.300205 5.924426 7.832044 10.664364 7.396818 8.588142 3.445380 11.365120 11.496500 8.625953 3.932595 2.169493 12.773724 12.888766 13.486137 3.409407 1.094855 2.173116 6.956338 9.638774 8.319474 4.596945 10.902231 11.135914 7.671180 9.342086 9.116889 5.022851 2.493694 13.392654 13.587256 14.580438 0.000000 2.923348 9.982256 8.834484 5.362273 9.843494 6.390940 7.737779 8.807022 6.397642 7.677153 11.349443 8.538825 7.994167 3.944571 11.766076 12.401652 7.823757 3.462058 3.451468 13.163087 13.728209 14.088121 2.182655 2.192703 1.092892 8.389814 9.080872 7.541107 5.821216 11.096236 12.248703 6.805443 8.283761 8.495446 4.369189 4.354262 13.600558 14.561034 15.158340 2.522336 0.000000 C19H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 AuxInfo=1/0/N:17,13,22,20,21,24,25,19,15,16,18,12,23,14,11,7,10,9,8,1,5,4,6,3,2/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2NN2N2C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;;s2s3s7;s4s6s7;s3s6;s2;s5s7;s10;s4;s11;s11;s13;s14;s14;s15;s16;s20s21;s1s18;s19;s23s24;s12;s13;s13;s4;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4946520 0.0867650 0.0743597 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= 17391 NPrTT= 88982 LenC2= 14030 LenP2D= 43468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.90D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 268 268 268 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.64241471325 -1465.68646905935 -0.044054346099 -1465.95443284303 -0.267963783675 -1465.93786620707 0.016566635958 -1466.01980866402 -0.081942456953 -1466.02827775353 -0.008469089507 -1466.02958802890 -0.001310275376 -1466.02968559152 -0.000097562615 -1466.02970487901 -0.000019287487 -1466.02976590397 -0.000061024966 -1466.02977562562 -0.000009721649 -1466.02977162561 0.000004000015 -1466.02977639177 -0.000004766159 -1466.02977653992 -0.000000148153 -1466.02977654273 -0.000000002808 -1466.02977654300 -0.000000000271 -1466.02977654303 -0.000000000030 -1466.02977654311 -0.000000000079 -1466.02977654 18 1.459859459742e+03 -7.585508949094e+03 2.582632792472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.13D+03 2.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.68D+02 3.80D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D+00 1.22D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.59D-04 2.34D-03. 102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.56D-07 2.86D-05. 23 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.20D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.78D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.459 5.823 279.037 -1.223 -8.838 103.764 781.970 -0.449 597.806 0.769 -31.823 161.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6738.700S 2017-11-27T18:01:26.000+01:00 -100.70217 -14.09594 -14.06647 -14.04702 -14.01228 -14.00833 -10.01462 -9.99107 -9.98368 -9.97675 -9.97250 -9.95894 -9.95265 -9.93853 -9.92825 -9.92654 -9.92268 -9.91696 -9.91006 -9.90926 -9.90765 -9.90751 -9.90504 -9.90112 -9.88603 -9.18120 -7.00695 -6.99329 -6.99287 -0.98646 -0.93041 -0.89585 -0.82836 -0.81021 -0.80684 -0.76712 -0.76192 -0.74782 -0.70059 -0.69588 -0.68173 -0.67868 -0.67512 -0.62849 -0.61204 -0.58908 -0.58138 -0.57010 -0.55313 -0.54132 -0.52571 -0.51462 -0.50285 -0.48221 -0.46709 -0.46330 -0.45172 -0.43733 -0.43041 -0.42261 -0.41404 -0.40522 -0.40242 -0.39625 -0.39257 -0.39067 -0.38798 -0.38440 -0.37500 -0.36645 -0.34769 -0.34606 -0.33237 -0.32958 -0.32522 -0.31946 -0.31362 -0.30736 -0.30262 -0.29997 -0.27862 -0.26855 -0.26605 -0.26581 -0.24946 -0.24590 -0.22948 -0.22879 -0.21548 -0.20895 -0.20099 -0.09091 -0.06832 -0.05365 -0.04199 -0.03401 -0.03026 -0.01678 -0.00112 0.02634 0.07750 0.08012 0.08290 0.09228 0.09638 0.10567 0.10672 0.10910 0.11308 0.12019 0.12603 0.13171 0.13509 0.14139 0.14486 0.15305 0.15645 0.16019 0.16401 0.16931 0.17370 0.18173 0.18280 0.19185 0.19589 0.20293 0.20652 0.21701 0.21854 0.22670 0.23105 0.23776 0.23827 0.24902 0.25545 0.25815 0.26167 0.26325 0.27369 0.27493 0.28276 0.28887 0.29065 0.29450 0.29558 0.30261 0.30809 0.31392 0.32039 0.32215 0.32600 0.33034 0.33232 0.33688 0.34622 0.35205 0.35450 0.36300 0.36397 0.36622 0.37312 0.37744 0.38120 0.38445 0.38857 0.39079 0.39260 0.39474 0.39601 0.40688 0.40804 0.41065 0.41754 0.42526 0.42748 0.43608 0.43760 0.43821 0.45795 0.46469 0.46803 0.47339 0.47661 0.48307 0.48830 0.51867 0.53409 0.53811 0.54183 0.55480 0.56712 0.57386 0.57801 0.58995 0.59414 0.60646 0.61467 0.62138 0.62366 0.62703 0.63274 0.63885 0.64723 0.66581 0.66725 0.68616 0.69770 0.70991 0.72167 0.72803 0.73730 0.75362 0.77270 0.79458 0.82300 0.84391 0.84914 0.86243 0.88165 0.89431 0.90461 0.91415 0.91953 0.92721 0.94182 0.95817 0.96221 0.97264 0.98341 0.99276 1.00139 1.01076 1.01876 1.03323 1.04764 1.07446 1.08541 1.09918 1.10701 1.12567 1.13146 1.13773 1.15529 1.15905 1.18785 1.19969 1.20019 1.20979 1.23880 1.24766 1.31350 1.32860 1.35399 1.39202 1.40427 1.45006 1.45730 1.48798 1.50035 1.53392 1.56086 5.87540 5.91019 5.91327 8.82112 22.26476 22.30242 22.36738 22.46462 22.52404 22.54753 22.55429 22.55822 22.57642 22.59359 22.59988 22.62626 22.63198 22.65649 22.67901 22.68179 22.72397 22.76430 22.77224 31.46072 31.48337 31.50401 31.53880 31.56789 217.72442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065971 -0.289125 -0.056830 -0.464366 0.001274 -0.129684 -0.046481 0.136800 0.224474 0.049926 0.401246 -0.428369 -0.458585 0.481323 -0.355766 -0.402708 -0.683263 -0.272379 -0.479634 -0.226844 -0.204126 -0.245968 -0.090375 -0.177722 -0.276942 0.257761 0.228889 0.220914 0.319437 0.315601 0.286207 0.235594 0.224199 0.223697 0.345116 0.225165 0.226967 0.228621 0.229326 0.233442 0.259161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N N N N C C C C C C C C C C C C C C C C C C C -0.065971 -0.289125 -0.056830 -0.144930 0.001274 -0.129684 -0.046481 0.136800 0.224474 0.049926 0.401246 -0.170607 -0.008783 0.481323 -0.040165 -0.116500 0.000228 0.072736 -0.254469 0.000123 0.024495 -0.016642 -0.090375 0.055720 -0.017781 0.00000 -5.10898939e-02 -1.10663747e+00 1.37904804e-01 4.64459300e+02 5.82296887e+00 2.79037231e+02 -1.22279390e+00 -8.83796028e+00 1.03764191e+02 -3.3662 -2.0957 0.0012 0.0012 0.0013 5.5245 18.4914 30.5753 37.5661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4522 30.5628 37.4091 44.9948 52.8708 70.3831 103.5864 112.5528 143.2447 156.2557 178.9158 201.6542 206.8891 229.4788 240.5059 270.2385 280.5112 295.4151 329.2456 359.0264 382.2213 387.7100 410.8658 417.3409 441.9844 487.3058 515.9112 549.8184 558.5985 584.1526 610.4689 613.3549 622.2971 630.2172 677.5831 678.2812 685.0508 685.9132 702.6988 712.3807 736.5647 773.6774 780.0891 789.6314 792.4163 806.4705 827.8388 860.9799 872.2586 878.6509 921.1141 935.4285 942.4146 961.8512 963.6206 979.8685 987.6898 993.1290 1006.1412 1012.1131 1028.6491 1036.6813 1052.5640 1065.5058 1070.8482 1085.1577 1098.6817 1111.3625 1171.6109 1174.7799 1178.9642 1192.5035 1233.9665 1238.6140 1244.5479 1278.1727 1284.8466 1314.1841 1323.6772 1330.3918 1368.9988 1375.6843 1385.4182 1391.6800 1396.6640 1413.3944 1420.9337 1436.4127 1451.8461 1458.8487 1469.3983 1475.1539 1487.8070 1490.5120 1512.0654 1529.0813 1569.5387 1596.7592 1604.0848 1612.0720 1614.0627 2987.9970 3008.6068 3075.8203 3087.6357 3101.7555 3117.7910 3130.4418 3142.4025 3153.5888 3161.2079 3175.1972 3181.4813 3188.9921 3189.6780 3205.7157 3540.6160 7.5934 5.4674 3.3052 3.7127 5.2984 5.6015 4.6101 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