Gaussian 09 GINC-KIMIK2031 CBGUSER 000245640 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 331.1329999999998 0 1 AuxInfo=1/0/N:15,16,12,13,17,18,9,10,14,19,11,8,20,21,1,2,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,20.1/rA:41ClClSOO1NNC3CCC3C3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;s8;s8;s3s11;s11s12;s11s13;s1s9;s2s10;s3;s7s19;s4s5s20;s9;s9;s10;s10;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6064.inp" -scrdir="/scratch/" chk=000245640.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 000245640 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 17 18 14 19 21 41 21 8 9 10 20 39 40 12 13 17 22 23 18 24 25 14 15 16 15 26 16 27 28 29 30 31 32 33 34 35 20 36 37 21 38 1.7933 1.7916 1.8292 1.8128 1.3784 0.9939 1.204 1.408 1.4825 1.4793 1.4815 1.0191 1.0151 1.4174 1.4175 1.5303 1.1173 1.117 1.5305 1.1185 1.1184 1.4887 1.4046 1.4046 1.3907 1.0865 1.3909 1.086 1.1105 1.1041 1.091 1.0911 1.1054 1.1083 1.1062 1.1086 1.5321 1.1028 1.1101 1.5315 1.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 8 8 9 20 20 39 6 6 12 6 6 6 17 17 22 6 6 6 18 18 24 14 14 15 8 8 15 8 8 16 3 3 3 11 11 28 11 11 12 11 11 13 1 1 1 9 9 32 2 2 2 10 10 34 3 3 3 20 20 36 7 7 7 19 19 21 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 19 41 9 10 10 39 40 40 12 13 13 17 22 23 22 23 23 18 24 25 24 25 25 15 16 16 15 26 26 16 27 27 11 28 29 28 29 29 12 30 30 13 31 31 9 32 33 32 33 33 10 34 35 34 35 35 20 36 37 36 37 37 19 21 38 21 38 38 5 20 20 103.6298 112.4283 120.7784 120.7837 115.8702 111.6248 111.0844 108.121 120.6566 120.617 118.65 110.2658 110.8688 110.4549 109.4742 110.3988 105.2718 113.7316 108.6986 108.6548 110.8055 109.2783 105.3115 120.7656 120.4763 118.7558 120.2873 120.6287 119.0833 120.2072 120.7679 119.02 103.8062 109.6857 110.899 112.3767 112.7087 107.3718 121.0135 119.7275 119.2585 121.0854 119.5906 119.324 109.7837 107.1994 107.2545 111.5719 112.0383 108.7847 110.3288 107.0737 107.3089 111.4022 112.2543 108.2475 108.4146 111.9801 105.9127 111.7874 112.062 106.5626 115.5264 107.0471 107.2106 107.9551 110.1566 108.7461 120.79 108.9249 130.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 41 41 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 39 39 39 40 40 40 6 6 13 13 6 6 12 12 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 15 15 15 16 16 16 14 14 16 16 14 14 15 15 8 8 26 26 8 8 27 27 3 3 3 36 36 36 37 37 37 7 7 19 19 38 38 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 19 19 19 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 11 28 29 20 36 37 5 20 12 13 12 13 17 22 23 17 22 23 18 24 25 18 24 25 19 21 38 19 21 38 15 26 15 26 16 27 16 27 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 28 29 3 28 29 12 30 12 30 13 31 13 31 11 30 11 30 11 31 11 31 7 21 38 7 21 38 7 21 38 4 5 4 5 4 5 174.2985 -65.4184 53.0092 70.4448 -53.3513 -169.1192 -2.2348 179.484 10.1974 -173.0247 171.2792 -11.9429 -95.2074 26.1986 142.4978 102.8253 -135.7687 -19.4695 -72.3255 163.7279 49.6172 89.6408 -34.3059 -148.4166 -64.2601 55.9881 172.5318 56.4986 176.7467 -66.7095 176.8297 -3.4738 -0.0106 179.6859 -176.6745 2.5152 0.1671 179.3568 -79.5257 161.7805 39.5312 158.2425 39.5488 -82.7005 42.8021 -75.8916 161.859 -82.5756 158.641 37.0561 40.2224 -78.561 159.8541 155.8278 37.0444 -84.5405 -87.0852 154.4708 32.9838 92.36 -26.0839 -147.571 179.7875 0.0444 0.3329 -179.4102 -179.6301 0.2624 -0.1739 179.7186 -0.242 179.5023 -179.9431 -0.1988 -0.0745 -179.9672 -179.2783 0.8289 154.5366 34.7843 -83.8239 -81.5519 158.6958 40.0876 38.0022 -81.7501 159.6417 129.2491 -48.8159 -105.7793 76.1557 13.7255 -164.3395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 15931 NPrTT= 77526 LenC2= 12557 LenP2D= 37847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00340 0.00349 0.00362 0.00400 0.00559 0.00634 0.00728 0.00812 0.00917 0.00942 0.01563 0.01720 0.01834 0.01882 0.01975 0.02001 0.02024 0.02088 0.02099 0.02132 0.02155 0.02653 0.03761 0.04046 0.04523 0.04594 0.04699 0.05032 0.05300 0.05388 0.05406 0.05444 0.05639 0.05723 0.05762 0.06338 0.06712 0.07009 0.09616 0.09680 0.11431 0.11888 0.13013 0.13136 0.13827 0.14092 0.15259 0.15741 0.15907 0.15973 0.16000 0.16001 0.16004 0.16012 0.16022 0.16099 0.16147 0.17084 0.18594 0.18968 0.21517 0.21792 0.22003 0.22271 0.22477 0.22631 0.22955 0.23748 0.24060 0.24398 0.24945 0.25068 0.25116 0.25133 0.25589 0.25908 0.26711 0.26934 0.28957 0.29326 0.29408 0.30834 0.31643 0.31756 0.31862 0.31963 0.32536 0.32590 0.32754 0.32780 0.32983 0.33077 0.33165 0.33214 0.33280 0.33586 0.34041 0.34601 0.34692 0.34703 0.35100 0.35317 0.35546 0.39231 0.40491 0.42766 0.43815 0.43986 0.44501 0.44905 0.45646 0.46935 0.47734 0.48563 0.48950 0.99140 RFO step: Lambda=-9.05257277D-08. 1 2 0.00106123 0.00000078 0.00000066 0.00000015 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 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 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 3.58226 3.58224 3.64170 3.58182 2.63491 1.88346 2.36227 2.66236 2.77535 2.77497 2.77947 1.93558 1.93101 2.70608 2.70389 2.90243 2.09702 2.08343 2.90300 2.08358 2.09673 2.84481 2.67912 2.67791 2.65711 2.06685 2.65947 2.06671 2.08241 2.08695 2.07277 2.07289 2.08131 2.07699 2.08133 2.07720 2.94599 2.08924 2.08704 2.88873 2.08260 1.73780 1.90830 2.11347 2.11393 2.05576 1.99324 2.01555 1.99758 2.12024 2.12181 2.04113 2.00047 1.92299 1.89663 1.88209 1.91063 1.84470 1.99987 1.89626 1.92288 1.91185 1.88206 1.84465 2.12167 2.11595 2.04548 2.11392 2.10796 2.06130 2.11341 2.10830 2.06146 1.91944 1.86905 1.85034 1.94785 1.95455 1.91817 2.12604 2.08196 2.07519 2.12631 2.08132 2.07554 1.93234 1.83527 1.83178 1.94788 1.97030 1.93808 1.93202 1.83461 1.83296 1.94835 1.96960 1.93813 2.01810 1.89500 1.82614 1.90569 1.91190 1.90345 1.97429 1.87203 1.90171 1.91031 1.91493 1.88835 2.14450 1.96090 2.17778 2.94226 -1.22141 0.82601 1.10082 -1.04730 -3.07790 -0.04803 3.09869 -0.01619 3.12413 3.11752 -0.02535 -1.36388 0.76240 2.77587 1.78534 -2.37156 -0.35809 -1.37011 2.76876 0.75561 1.76385 -0.38046 -2.39361 -1.20692 0.90118 2.94150 1.16336 -3.01173 -0.97141 -3.13995 -0.00322 0.00286 3.13958 -3.13430 0.00293 0.00608 -3.13988 -1.18629 3.05894 0.86150 2.94846 0.91051 -1.28694 0.94957 -1.08838 2.99736 -1.19925 3.04671 0.84936 0.93663 -1.10059 2.98524 2.93608 0.89886 -1.29849 -1.47887 2.73261 0.57373 1.64910 -0.42260 -2.58148 3.14034 0.00137 0.01184 -3.12713 -3.13130 0.00506 -0.00275 3.13361 -0.01211 3.12686 3.13422 -0.00999 -0.00619 3.14061 3.13965 0.00327 3.04993 0.96369 -1.10589 -1.09079 3.10616 1.03658 0.99260 -1.09364 3.11997 2.24336 -0.89299 -1.89173 1.25511 0.19429 -2.94206 0.00000 0.00001 0.00000 0.00002 0.00006 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00008 0.00008 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00010 0.00010 0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 0.00007 -0.00001 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0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00017 0.00009 0.00016 0.00017 0.00009 0.00016 0.00013 0.00005 0.00012 0.00006 0.00000 0.00012 0.00006 0.00003 -0.00003 -0.00006 0.00000 -0.00005 0.00005 0.00017 0.00003 0.00003 0.00002 0.00002 0.00010 -0.00022 -0.00008 -0.00008 -0.00002 0.00005 0.00010 -0.00005 -0.00003 0.00013 -0.00004 -0.00005 0.00006 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00008 0.00001 0.00001 -0.00005 -0.00001 -0.00014 -0.00001 -0.00024 0.00007 0.00017 0.00033 0.00038 0.00039 -0.00018 0.00019 -0.00001 -0.00010 -0.00010 0.00012 0.00002 0.00006 0.00002 0.00008 -0.00002 -0.00008 -0.00005 0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00004 -0.00005 0.00013 0.00010 -0.00007 -0.00007 -0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00012 0.00003 -0.00013 -0.00006 0.00001 -0.00007 0.00013 0.00001 -0.00002 -0.00005 0.00011 -0.00009 0.00004 0.00003 -0.00005 -0.00005 -0.00016 0.00000 -0.00004 0.00006 0.00012 0.00002 -0.00011 0.00002 0.00009 -0.00018 -0.00013 -0.00017 0.00058 0.00053 0.00061 0.00004 0.00032 0.00016 -0.00002 -0.00040 -0.00058 0.00022 0.00008 0.00012 0.00075 0.00062 0.00066 0.00007 0.00009 0.00014 -0.00047 -0.00045 -0.00040 0.00049 0.00046 0.00047 0.00192 0.00189 0.00189 -0.00006 0.00015 0.00012 0.00032 0.00007 -0.00030 -0.00011 -0.00047 -0.00038 -0.00047 -0.00031 -0.00019 -0.00027 -0.00011 -0.00026 -0.00034 -0.00018 -0.00061 -0.00054 -0.00046 -0.00061 -0.00054 -0.00046 -0.00061 -0.00053 -0.00046 0.00025 0.00009 0.00022 0.00018 0.00002 0.00016 -0.00001 -0.00033 0.00005 -0.00027 0.00002 0.00022 -0.00004 0.00016 -0.00009 0.00022 -0.00029 0.00002 0.00007 -0.00012 0.00043 0.00023 -0.00037 -0.00030 -0.00044 -0.00038 -0.00031 -0.00045 -0.00045 -0.00039 -0.00052 -0.00078 -0.00050 -0.00094 -0.00066 -0.00075 -0.00047 -0.00010 -0.00003 -0.00007 0.00004 0.00018 0.00003 0.00002 0.00003 0.00000 0.00010 -0.00025 -0.00010 -0.00010 -0.00002 0.00005 0.00011 -0.00005 -0.00003 0.00014 -0.00004 -0.00005 0.00007 0.00003 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00008 0.00001 0.00000 -0.00007 -0.00002 -0.00016 -0.00005 -0.00023 0.00007 0.00016 0.00043 0.00047 0.00048 -0.00019 0.00020 -0.00001 -0.00010 -0.00008 0.00010 0.00003 0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00009 0.00013 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00007 0.00006 0.00000 0.00005 -0.00005 0.00015 0.00010 -0.00008 -0.00008 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00008 0.00014 0.00003 -0.00015 -0.00007 -0.00003 -0.00002 0.00014 0.00004 -0.00006 -0.00006 0.00011 -0.00008 0.00008 0.00001 -0.00007 -0.00006 -0.00013 0.00006 -0.00003 0.00004 0.00007 0.00000 -0.00010 0.00001 0.00010 0.00013 0.00018 0.00015 0.00116 0.00113 0.00119 0.00008 0.00029 -0.00009 -0.00030 -0.00049 -0.00070 0.00032 0.00022 0.00025 0.00071 0.00061 0.00064 -0.00001 0.00012 0.00016 -0.00039 -0.00027 -0.00023 0.00053 0.00055 0.00056 0.00233 0.00234 0.00235 -0.00007 0.00011 0.00013 0.00030 0.00007 -0.00027 -0.00013 -0.00047 -0.00027 -0.00039 -0.00020 -0.00012 -0.00023 -0.00004 -0.00018 -0.00030 -0.00011 -0.00050 -0.00048 -0.00039 -0.00060 -0.00058 -0.00048 -0.00058 -0.00056 -0.00047 0.00032 0.00015 0.00029 0.00026 0.00009 0.00023 -0.00004 -0.00029 0.00002 -0.00023 0.00004 0.00022 -0.00002 0.00016 -0.00008 0.00017 -0.00025 0.00000 0.00007 -0.00010 0.00041 0.00023 -0.00020 -0.00022 -0.00028 -0.00021 -0.00023 -0.00029 -0.00032 -0.00034 -0.00040 -0.00072 -0.00050 -0.00082 -0.00060 -0.00071 -0.00049 3.58216 3.58221 3.64163 3.58186 2.63510 1.88349 2.36230 2.66239 2.77535 2.77507 2.77922 1.93549 1.93091 2.70606 2.70394 2.90254 2.09697 2.08340 2.90314 2.08354 2.09668 2.84488 2.67915 2.67791 2.65713 2.06687 2.65950 2.06670 2.08240 2.08693 2.07278 2.07290 2.08132 2.07699 2.08132 2.07719 2.94606 2.08925 2.08705 2.88866 2.08258 1.73764 1.90825 2.11324 2.11400 2.05592 1.99367 2.01603 1.99806 2.12005 2.12202 2.04112 2.00036 1.92291 1.89673 1.88212 1.91069 1.84472 1.99988 1.89623 1.92285 1.91176 1.88219 1.84465 2.12165 2.11599 2.04547 2.11393 2.10789 2.06135 2.11342 2.10835 2.06141 1.91958 1.86915 1.85027 1.94777 1.95450 1.91814 2.12604 2.08197 2.07517 2.12631 2.08133 2.07553 1.93234 1.83535 1.83191 1.94791 1.97014 1.93801 1.93198 1.83458 1.83310 1.94840 1.96954 1.93807 2.01822 1.89492 1.82622 1.90570 1.91183 1.90340 1.97416 1.87209 1.90168 1.91035 1.91499 1.88835 2.14439 1.96091 2.17787 2.94239 -1.22124 0.82616 1.10199 -1.04617 -3.07670 -0.04796 3.09898 -0.01629 3.12383 3.11703 -0.02605 -1.36356 0.76262 2.77613 1.78605 -2.37096 -0.35745 -1.37012 2.76888 0.75577 1.76346 -0.38073 -2.39384 -1.20638 0.90173 2.94206 1.16569 -3.00939 -0.96905 -3.14002 -0.00312 0.00299 3.13989 -3.13423 0.00266 0.00595 -3.14035 -1.18656 3.05855 0.86130 2.94835 0.91028 -1.28698 0.94939 -1.08868 2.99725 -1.19976 3.04623 0.84897 0.93603 -1.10117 2.98476 2.93550 0.89830 -1.29896 -1.47855 2.73276 0.57402 1.64936 -0.42251 -2.58125 3.14030 0.00108 0.01186 -3.12736 -3.13126 0.00528 -0.00277 3.13377 -0.01219 3.12704 3.13397 -0.00998 -0.00612 3.14051 3.14006 0.00350 3.04973 0.96347 -1.10617 -1.09100 3.10593 1.03629 0.99228 -1.09397 3.11957 2.24264 -0.89349 -1.89254 1.25452 0.19357 -2.94255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.004910 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 17 18 14 19 21 41 21 8 9 10 20 39 40 12 13 17 22 23 18 24 25 14 15 16 15 26 16 27 28 29 30 31 32 33 34 35 20 36 37 21 38 1.8957 1.8956 1.9271 1.8954 1.3943 0.9967 1.2501 1.4089 1.4687 1.4685 1.4708 1.0243 1.0218 1.432 1.4308 1.5359 1.1097 1.1025 1.5362 1.1026 1.1095 1.5054 1.4177 1.4171 1.4061 1.0937 1.4073 1.0937 1.102 1.1044 1.0969 1.0969 1.1014 1.0991 1.1014 1.0992 1.5589 1.1056 1.1044 1.5286 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 21 8 8 9 20 20 39 6 6 12 6 6 6 17 17 22 6 6 6 18 18 24 14 14 15 8 8 15 8 8 16 3 3 3 11 11 28 11 11 12 11 11 13 1 1 1 9 9 32 2 2 2 10 10 34 3 3 3 20 20 36 7 7 7 19 19 21 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 19 41 9 10 10 39 40 40 12 13 13 17 22 23 22 23 23 18 24 25 24 25 25 15 16 16 15 26 26 16 27 27 11 28 29 28 29 29 12 30 30 13 31 31 9 32 33 32 33 33 10 34 35 34 35 35 20 36 37 36 37 37 19 21 38 21 38 38 5 20 20 99.5684 109.3375 121.093 121.1192 117.7863 114.2044 115.4828 114.4529 121.4806 121.571 116.9484 114.6184 110.1794 108.6689 107.8358 109.4713 105.6934 114.5839 108.6479 110.1727 109.5408 107.8341 105.6909 121.563 121.2353 117.1974 121.1187 120.7772 118.1035 121.0897 120.7967 118.1132 109.9756 107.0885 106.0169 111.6036 111.9875 109.903 121.8128 119.2876 118.8993 121.8286 119.2509 118.9198 110.7151 105.1531 104.9531 111.6051 112.8897 111.0438 110.6963 105.1152 105.0208 111.6324 112.8499 111.0469 115.6289 108.5753 104.6302 109.1878 109.5436 109.0599 113.1184 107.2594 108.9598 109.4528 109.7173 108.1947 122.8706 112.3512 124.7774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 14 14 14 41 41 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 39 39 39 40 40 40 6 6 13 13 6 6 12 12 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 15 15 15 16 16 16 14 14 16 16 14 14 15 15 8 8 26 26 8 8 27 27 3 3 3 36 36 36 37 37 37 7 7 19 19 38 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 14 14 14 19 19 19 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 11 28 29 20 36 37 5 20 12 13 12 13 17 22 23 17 22 23 18 24 25 18 24 25 19 21 38 19 21 38 15 26 15 26 16 27 16 27 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 28 29 3 28 29 12 30 12 30 13 31 13 31 11 30 11 30 11 31 11 31 7 21 38 7 21 38 7 21 38 4 5 4 5 4 168.5792 -69.9819 47.3269 63.0726 -60.0057 -176.3505 -2.7521 177.5418 -0.9278 178.9993 178.6206 -1.4523 -78.1445 43.6824 159.0459 102.2926 -135.8806 -20.5171 -78.5016 158.6383 43.2933 101.0613 -21.7988 -137.1438 -69.1512 51.6339 168.5357 66.6556 -172.5592 -55.6575 -179.9058 -0.1847 0.1639 179.8849 -179.5821 0.1679 0.3482 -179.9018 -67.9694 175.2644 49.3601 168.9346 52.1684 -73.736 54.4064 -62.3598 171.7358 -68.7122 174.5635 48.6646 53.665 -63.0593 171.0418 168.2252 51.5009 -74.3981 -84.7332 156.5668 32.8723 94.4866 -24.2134 -147.9079 179.9282 0.0787 0.6782 -179.1713 -179.4104 0.2902 -0.1578 179.5428 -0.694 179.1561 179.5777 -0.5722 -0.3547 179.9437 179.8887 0.1872 174.7478 55.2153 -63.3628 -62.4975 177.9699 59.3918 56.8716 -62.6609 178.761 128.5349 -51.1645 -108.3879 71.9127 11.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.093655 4.697754 3.901001 2.151089 5.014242 2.887229 7.303606 7.598564 7.418333 4.662849 4.736261 3.621660 2.077891 4.377213 0.000000 8.590618 8.678262 2.485173 2.978992 4.615575 6.297208 4.434787 4.912615 7.319328 6.993891 2.168440 4.613625 4.086615 1.101963 3.437980 2.693435 7.678306 7.364603 3.136754 3.077070 3.468187 7.234214 8.271759 7.988190 6.610092 5.548939 4.749729 0.000000 8.372402 8.905905 2.471396 4.405099 5.460446 6.308479 4.595289 4.923729 7.013968 7.321930 2.175036 4.120290 4.602697 1.104364 2.740580 3.414889 7.197487 7.852255 2.901240 3.456777 4.405336 6.745489 8.054115 8.230554 7.131304 4.796498 5.527022 1.806246 0.000000 6.658854 7.223900 3.587623 6.478826 7.389581 4.637450 6.915799 3.455642 4.942239 5.944325 2.175893 2.161216 3.904774 2.761607 1.096865 3.418412 5.145868 6.567720 4.741533 5.751625 6.513083 4.464510 5.987912 6.714765 6.099815 2.451407 4.997800 3.782098 2.557066 0.000000 7.210750 6.690392 3.763708 4.129212 5.966096 4.638847 6.662586 3.455518 5.944743 4.946549 2.174971 3.904295 2.162611 2.753588 3.418356 1.096926 6.569266 5.162108 5.164824 5.229596 5.044352 6.098543 6.716186 5.989266 4.462930 4.997412 2.453140 2.474566 3.736446 4.332149 0.000000 2.428591 5.480785 8.861022 11.274766 12.596415 3.474956 12.446706 4.226154 2.194939 4.424438 6.492008 4.114848 5.579027 7.839270 5.366717 6.546339 1.101383 5.577333 10.325541 11.191700 11.707101 2.458046 2.544140 4.115784 5.055852 3.361704 6.063523 8.531919 7.883334 5.662463 7.563795 0.000000 2.424190 5.713596 7.561711 9.725998 11.184673 2.771019 10.922668 3.046791 2.209115 3.903144 4.997592 2.881338 4.261534 6.309968 3.998234 5.071992 1.099094 5.233910 8.947498 9.674058 10.216506 2.616709 3.101925 3.940504 4.220119 2.429538 4.856881 6.916215 6.341126 4.401114 6.065155 1.813948 0.000000 5.506916 2.428042 8.389695 9.436406 10.909888 3.474461 12.133072 4.224561 4.419459 2.195555 6.496442 5.576182 4.118213 7.838754 6.545201 5.372468 5.586640 1.101395 10.213900 10.663415 10.301802 5.037712 4.109054 2.550437 2.454629 6.057257 3.368232 8.010981 8.668194 7.558556 5.668271 6.406030 6.082175 0.000000 5.718489 2.425238 6.688036 8.073464 9.376593 2.765449 10.584083 3.047014 3.881895 2.208980 5.014738 4.255796 2.901224 6.322109 5.073600 4.021854 5.224329 1.099207 8.547639 9.115045 8.799745 4.182577 3.917908 3.102027 2.620936 4.841346 2.460534 6.608669 7.173775 6.058189 4.427281 6.063343 5.530253 1.814083 0.000000 10.841848 10.691380 2.479915 4.298471 4.157472 8.532596 2.804401 7.155617 9.172766 9.548252 4.392508 6.275978 6.802104 3.051643 4.887697 5.542147 9.500013 9.820062 1.105579 2.187593 3.476747 8.702601 10.165384 10.513454 9.446918 6.821585 7.672473 3.437691 2.624524 4.419012 5.635199 10.076360 8.703164 10.641969 8.984351 0.000000 11.770922 10.781334 2.422768 3.919732 2.945237 9.100830 2.766539 7.757180 9.834415 9.986608 5.113579 7.047939 7.267651 3.876812 5.753988 6.021936 10.406267 9.983224 1.104416 2.191341 2.779255 9.319350 10.731939 11.016683 9.927355 7.659786 8.019046 4.138045 3.917709 5.456083 5.953517 11.012100 9.734346 10.747136 9.028628 1.799863 0.000000 10.904935 10.939326 3.157981 2.425720 3.308173 8.669482 2.105044 7.268927 9.613890 9.401759 4.408880 6.787509 6.488132 2.946610 5.460600 5.084834 9.920370 9.693286 2.191836 1.102065 2.145550 9.415809 10.589547 10.404029 9.020185 7.601838 7.116780 2.420770 2.940202 5.428534 4.729343 10.697161 9.092643 10.322109 8.864424 2.515250 3.099929 0.000000 13.596373 13.003565 4.603662 3.877524 2.615568 11.121632 1.024267 9.727789 11.986450 11.892372 6.886659 9.128709 9.014563 5.427660 7.768944 7.636295 12.424028 11.962725 2.870428 2.108982 2.608970 11.607075 12.926287 12.935658 11.629737 9.834632 9.643224 5.185590 5.353216 7.526444 7.280172 13.108337 11.644429 12.609388 11.016443 3.275088 2.699062 2.987470 0.000000 12.906428 13.003354 4.667213 4.311404 3.902396 10.752451 1.021846 9.344680 11.536159 11.621966 6.454582 8.628521 8.737229 4.953031 7.229244 7.356100 11.769162 11.912175 2.867358 2.121506 3.352765 11.193982 12.545252 12.607850 11.324988 9.273479 9.453559 4.738988 4.574547 6.879942 7.116193 12.421456 10.893415 12.608293 11.059268 2.734265 3.195859 2.449230 1.720406 0.000000 11.605783 10.366430 4.139486 0.996686 2.405798 8.907468 4.235449 7.670507 10.146031 9.179221 5.405676 7.750154 6.484414 4.514010 6.750372 5.264949 10.836327 9.009197 4.182373 3.294889 1.964156 10.075438 10.905214 10.257990 8.715595 8.757228 6.660532 3.757692 5.265813 7.167289 4.407872 11.756679 10.254662 9.360788 8.055604 5.148197 4.518326 3.412639 4.461373 5.140061 0.000000 0.4572738 0.0722775 0.0672658 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= 252 252 252 252 252 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 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= 15931 NPrTT= 77526 LenC2= 12208 LenP2D= 36591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2121.90629567507 -2121.93474146777 -0.028445792708 -2122.19587425157 -0.261132783793 -2121.95477888279 0.241095368778 -2122.27618792840 -0.321409045609 -2122.28985171011 -0.013663781716 -2122.29119274357 -0.001341033460 -2122.29144549984 -0.000252756266 -2122.29145018493 -0.000004685094 -2122.29147278426 -0.000022599326 -2122.29147302789 -0.000000243627 -2122.29147295263 0.000000075253 -2122.29147341651 -0.000000463872 -2122.29147345598 -0.000000039478 -2122.29147345787 -0.000000001890 -2122.29147345798 -0.000000000106 -2122.29147345801 -0.000000000033 -2122.29147345802 -0.000000000005 -2122.29147346 18 2.115735775024e+03 -9.107722845077e+03 2.819893742613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.61658115e-02 1.09910552e+00 6.76330250e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027718070 -0.006422606 -0.023988849 0.022386643 -0.013278858 0.028525783 0.019378993 -0.016149894 0.032592044 0.012266000 0.008286338 -0.027235628 -0.026418424 -0.057199293 0.032701057 0.010313658 -0.012670112 0.008961434 0.004027740 0.001544271 -0.000203424 0.015290126 -0.001803493 -0.002957105 -0.005919348 -0.000571168 0.003388562 -0.000564865 0.010721847 -0.012175845 0.000970429 0.007702248 -0.008092059 0.004146635 0.000269523 0.002691369 0.003609273 -0.003704742 -0.001304471 -0.003435915 0.014896178 -0.019679878 -0.002823989 0.003219453 0.003036961 -0.005090522 -0.001002753 -0.002549167 -0.019173605 0.016640403 0.022593821 -0.024668473 0.000247075 -0.023010627 -0.017751287 0.008333917 0.009088441 -0.018491018 0.007208519 -0.011844418 0.014591348 0.046668030 -0.025573032 0.002521658 -0.001905849 -0.006137584 -0.005395225 0.006385596 -0.004026677 -0.009795236 -0.001111223 0.002244605 0.002718279 -0.001207535 0.006064636 0.001995055 0.003343419 0.001850845 0.000698191 -0.003553580 -0.002852142 0.003105703 -0.001722455 0.004523941 0.000501275 0.000027450 0.004124734 -0.001717161 0.002611288 0.001985645 -0.002740306 -0.000664067 -0.002301794 0.000251192 -0.001333450 -0.000637630 0.000984367 -0.004439578 0.003593879 0.001210524 0.001939899 0.000795888 0.004139789 0.001802714 -0.003305845 0.001168113 0.002019717 -0.001192368 0.000375305 -0.001702391 -0.004861626 -0.000508897 -0.012507855 0.010334003 -0.001483301 -0.011354467 0.002586292 -0.006196599 0.012633217 -0.001068876 -0.002194196 -0.002195732 0.003315102 0.057199293 0.012695009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2122.32645171418 -2122.32646060986 -0.000008895681 -2122.32646047953 0.000000130336 -2122.32646072989 -0.000000250363 -2122.32646073998 -0.000000010086 -2122.32646074435 -0.000000004371 -2122.32646074453 -0.000000000178 -2122.32646074465 -0.000000000120 -2122.32646074457 0.000000000078 -2122.32646074 9 2.114688369757e+03 -8.972534997206e+03 2.752988919305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97390 1.01244 1.08092 0.92744 1.79605 1.80245 1.78895 0.22833 0.22774 0.22883 0.83280 0.91470 0.74298 0.85119 0.98564 0.70488 0.74383 1.22404 0.97391 1.01242 1.08106 0.92736 1.79707 1.80158 1.78880 0.22828 0.22776 0.22884 0.84544 0.90404 0.74117 0.86982 0.96923 0.70174 0.74108 1.22730 0.97841 1.00811 1.07540 0.87273 1.79063 1.80114 1.80230 0.21257 0.21112 0.21077 0.59372 0.72629 0.74304 0.42562 0.68976 0.72465 1.13238 0.85934 0.95663 0.88616 1.21484 1.09177 1.13516 0.45624 0.30951 0.36791 1.13254 0.85915 0.97792 0.84922 1.05147 1.17858 1.14449 0.32161 0.33318 0.39087 1.15907 0.83121 0.80508 0.72199 0.94630 1.07895 1.07469 0.04180 0.26509 0.20871 1.15924 0.83125 0.82630 0.76617 0.94084 0.94853 1.20312 0.21934 0.16725 0.52976 1.17441 0.81410 0.76594 0.32577 0.83067 0.86006 0.87583 -0.09657 0.02242 -0.02206 1.17430 0.81426 0.73391 0.62226 0.89270 0.87635 0.87581 0.17993 0.09162 0.15827 1.17430 0.81426 0.73391 0.62230 0.94704 0.81906 0.87856 0.23704 0.03362 0.16055 1.17434 0.81405 0.74901 0.38558 0.88058 0.85464 0.86593 -0.17221 -0.00638 -0.05194 1.17430 0.81409 0.74515 0.52756 0.92261 0.85546 0.86083 0.08402 0.18885 0.18429 1.17430 0.81409 0.74485 0.52753 0.90988 0.86863 0.86059 0.05446 0.21866 0.18356 1.17432 0.81410 0.71168 0.87258 0.87257 0.89124 0.88156 0.11502 0.23140 0.24825 1.17440 0.81398 0.75186 0.56735 0.91436 0.84142 0.85014 0.07511 0.22936 0.17964 1.17441 0.81398 0.75174 0.56848 0.92021 0.83325 0.85215 0.12982 0.17439 0.19944 1.17448 0.81408 0.73588 0.77118 0.87896 0.92608 0.77368 0.20760 0.13748 0.13587 1.17448 0.81408 0.73597 0.77040 0.89632 0.91135 0.77107 0.21394 0.13260 0.13358 1.17442 0.81412 0.72024 0.78202 0.82155 0.91153 0.88741 0.17548 0.25523 0.16785 1.17436 0.81414 0.73628 0.55534 0.82906 0.85346 0.91369 0.03539 0.11402 0.10887 1.17472 0.81389 0.81571 0.22540 0.74934 0.90802 0.75170 0.12298 0.11226 0.10015 0.51062 0.25312 0.51029 0.21600 0.51034 0.21600 0.51083 0.25438 0.51916 0.26072 0.51912 0.26089 0.51097 0.21471 0.51072 0.23772 0.51625 0.25136 0.51613 0.25067 0.50954 0.22785 0.51022 0.20004 0.50958 0.22825 0.50984 0.19864 0.50941 0.23872 0.50656 0.22204 0.51603 0.22291 0.49418 0.21004 0.49992 0.21884 0.47198 0.14970 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 Cl S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.067109 -0.066394 0.165343 -0.409953 -0.239035 -0.132889 -0.591800 0.449429 -0.419418 -0.420636 0.506405 -0.357166 -0.356544 -0.812732 -0.397623 -0.417856 -0.555287 -0.553805 -0.709852 -0.134612 0.225826 0.236259 0.273708 0.273662 0.234792 0.220125 0.219993 0.274317 0.251561 0.232395 0.233199 0.262611 0.289743 0.262170 0.291518 0.251862 0.271397 0.261061 0.295776 0.281243 0.378315 0.00000 2.35772889e-01 9.20925252e-01 -2.22338080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5993 2.3408 -0.5651 2.4815 -162.7005 -141.0443 -145.2077 -11.9009 0.9229 20.2971 -13.0496 8.6065 4.4431 -11.9009 0.9229 20.2971 -221.3543 45.0212 -16.4684 -120.2433 95.1093 63.2732 -65.1946 -5.0697 -21.1449 18.7409 -17925.8534 -2171.2218 -893.9312 -55.6578 -93.6177 501.7415 115.9787 75.1085 34.0867 -3142.7892 -2824.7307 -483.2305 464.8414 5.2260 212.5777 0 -2122.3264607 5.578E-9 1.672E-5 -9.7020952,6.3987301,3.3033651,-8.8479989,0.6861419,15.0903697 C01 [X(C14H20Cl2N2O2S1)] 0.2357729 0.9209253 -0.2223381 @ 0.000001284 -0.000000802 0.000002553 0.000012301 -0.000009224 -0.000002906 0.000014517 -0.000003195 0.000005547 0.000021404 -0.000015748 -0.000041438 -0.000012718 -0.000024875 -0.000007373 0.000025817 0.000039685 -0.000021527 0.000043621 -0.000007007 0.000063144 -0.000004160 0.000003188 0.000014215 -0.000014777 -0.000020644 0.000045424 0.000008618 -0.000019469 -0.000021776 0.000003787 0.000009037 -0.000022520 0.000026316 -0.000009056 0.000003359 -0.000024778 -0.000014942 -0.000004542 -0.000012127 -0.000011553 0.000022439 -0.000008910 -0.000013526 0.000016480 -0.000004377 -0.000001831 0.000001119 0.000009364 0.000005339 -0.000018437 -0.000007809 -0.000010919 -0.000007978 -0.000014938 0.000018056 0.000010869 -0.000029822 -0.000000107 -0.000033504 -0.000014325 0.000058068 0.000061220 -0.000004512 -0.000009284 -0.000018977 0.000000214 0.000000952 -0.000003151 -0.000012433 0.000000058 0.000001867 0.000002654 0.000005288 0.000001816 0.000016746 0.000000323 -0.000001487 -0.000011385 0.000020102 -0.000010624 0.000002652 0.000010468 0.000000479 -0.000002677 -0.000003841 0.000002750 0.000005495 0.000004904 -0.000001153 -0.000000754 0.000004165 -0.000006470 -0.000002104 0.000003544 0.000004136 -0.000008125 -0.000000121 0.000010570 0.000001509 0.000003419 -0.000006462 0.000001239 -0.000001662 -0.000014165 0.000008092 -0.000007068 0.000010590 -0.000004007 -0.000004102 0.000004033 -0.000012908 0.000011083 0.000001753 0.000009321 0.000007534 -0.000012483 -0.000004022 -0.000014133 -0.000017220 -0.000003283 -0.000002104 -0.000010172 331.1329999999998 AuxInfo=1/0/N:15,16,12,13,17,18,9,10,14,19,11,8,20,21,1,2,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,20.1/rA:41ClClSOO1NNC3CCC3C3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;s8;s8;s3s11;s11s12;s11s13;s1s9;s2s10;s3;s7s19;s4s5s20;s9;s9;s10;s10;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000245640 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H20Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1329999999998 0 1 AuxInfo=1/0/N:15,16,12,13,17,18,9,10,14,19,11,8,20,21,1,2,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,20.1/rA:41ClClSOO1NNC3CCC3C3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;s8;s8;s3s11;s11s12;s11s13;s1s9;s2s10;s3;s7s19;s4s5s20;s9;s9;s10;s10;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6831.inp" -scrdir="/scratch/" chk=000245640-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 000245640 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000185 0.000051 0.169630 0.026959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.5312266581 274 620 274 92 92 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 0 331.1329999999998 AuxInfo=1/0/N:15,16,12,13,17,18,9,10,14,19,11,8,20,21,1,2,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,20.1/rA:41ClClSOO1NNC3CCC3C3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;s8;s8;s3s11;s11s12;s11s13;s1s9;s2s10;s3;s7s19;s4s5s20;s9;s9;s10;s10;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.462553 0.000000 9.469968 8.488410 0.000000 11.205276 10.348250 3.551309 0.000000 12.870776 11.479397 3.897629 2.323540 0.000000 3.330605 3.338291 6.709550 8.616355 10.064517 0.000000 12.857027 12.598689 4.253699 3.481276 2.896624 10.522320 0.000000 4.292111 4.308577 5.366102 7.312074 8.751256 1.408861 9.116989 0.000000 2.830585 3.561849 7.529250 9.793672 11.111513 1.468653 11.393312 2.505783 0.000000 3.575025 2.830498 7.565339 9.021132 10.589605 1.468452 11.304727 2.505929 2.514764 0.000000 6.772398 6.805292 2.821723 4.825158 6.192816 4.302472 6.236803 2.893618 5.214091 5.215960 0.000000 4.819388 5.267729 4.789344 7.250161 8.482395 2.478426 8.516286 1.431994 2.915416 3.826492 2.467525 0.000000 5.253599 4.845697 4.860768 6.206149 7.822262 2.478509 8.402219 1.430838 3.826129 2.917326 2.468247 2.440291 0.000000 8.174409 8.204532 1.927104 3.762843 5.001412 5.807863 4.743332 4.399003 6.685649 6.686071 1.505408 3.850017 3.848087 0.000000 6.050334 6.416168 3.575162 6.149461 7.299324 3.763339 7.142299 2.471613 4.321464 4.977339 1.417727 1.406080 2.808030 2.551568 0.000000 6.395113 6.082829 3.673364 4.887803 6.530407 3.764102 7.006508 2.471337 4.976879 4.324637 1.417089 2.807432 1.407331 2.546930 2.419626 0.000000 1.895651 4.988752 8.172531 10.380533 11.806957 2.528883 11.744335 3.279652 1.535899 3.494383 5.667579 3.384942 4.569684 7.064157 4.678572 5.586641 0.000000 5.001503 1.895642 7.606603 8.997182 10.394951 2.528482 11.483202 3.282607 3.483173 1.536200 5.680408 4.569704 3.397732 7.072949 5.590646 4.694124 4.765138 0.000000 10.966719 10.373814 1.895417 3.415578 3.146447 8.431986 2.528683 7.050963 9.202206 9.325625 4.275184 6.347635 6.529172 2.919017 4.999485 5.227714 9.677835 9.452810 0.000000 11.546642 11.148563 2.929013 2.429415 2.465633 9.111185 1.470832 7.711741 10.029749 9.860306 4.856556 7.189222 6.960933 3.394111 5.849260 5.568621 10.450446 10.014803 1.558948 0.000000 11.903075 10.949648 3.244591 1.394335 1.250063 9.247951 2.415430 7.899033 10.305007 9.807742 5.232803 7.616429 6.958723 3.967814 6.397243 5.606760 10.895217 9.764407 2.520786 1.528649 0.000000 3.797358 3.794092 7.106829 9.696475 10.811661 2.124327 11.069223 2.715566 1.109694 3.338679 5.069894 2.673382 4.103950 6.470477 4.009307 5.070369 2.152782 4.004416 8.767361 9.736499 10.065444 0.000000 2.950260 2.954158 8.413783 10.622512 11.924268 2.099776 12.362963 3.376121 1.102503 2.552961 6.180918 3.951975 4.561540 7.666452 5.352564 5.814877 2.168730 3.292137 10.144356 10.976938 11.166499 1.763176 0.000000 2.973883 2.944674 8.598656 10.089261 11.681735 2.099393 12.327017 3.375073 2.556803 1.102583 6.179250 4.561059 3.950892 7.664257 5.813319 5.352291 3.306338 2.169946 10.343342 10.893540 10.883167 3.540351 2.242819 0.000000 3.816229 3.795967 7.515152 8.567685 10.310500 2.123954 10.995452 2.713509 3.344662 1.109544 5.066376 4.104765 2.668485 6.465903 5.069693 4.005964 4.027756 2.152913 9.195896 9.561670 9.471034 4.202909 3.540574 1.763091 0.000000 4.575959 5.369578 5.531135 8.228881 9.338609 2.739917 9.237673 2.202207 2.580218 4.203183 3.439254 1.093730 3.446308 4.701170 2.149928 3.900487 2.869360 5.007855 7.011310 7.971388 8.499206 2.084695 3.621602 4.735541 4.665082 0.000000 5.365718 4.602767 5.641296 6.519695 8.239726 2.740847 9.047649 2.201309 4.204276 2.583530 3.439759 3.446540 1.093656 4.697754 3.901001 2.151090 5.014242 2.887229 7.303606 7.598564 7.418333 4.662850 4.736261 3.621660 2.077891 4.377213 0.000000 8.590618 8.678263 2.485174 2.978992 4.615575 6.297208 4.434787 4.912615 7.319328 6.993892 2.168440 4.613625 4.086616 1.101962 3.437979 2.693435 7.678306 7.364602 3.136754 3.077071 3.468186 7.234214 8.271759 7.988190 6.610093 5.548939 4.749729 0.000000 8.372402 8.905905 2.471395 4.405100 5.460446 6.308478 4.595289 4.923729 7.013968 7.321930 2.175036 4.120290 4.602697 1.104364 2.740580 3.414888 7.197487 7.852254 2.901241 3.456777 4.405335 6.745489 8.054115 8.230554 7.131304 4.796498 5.527022 1.806245 0.000000 6.658855 7.223900 3.587623 6.478827 7.389581 4.637450 6.915798 3.455642 4.942239 5.944326 2.175893 2.161216 3.904774 2.761607 1.096865 3.418412 5.145868 6.567719 4.741533 5.751625 6.513082 4.464510 5.987912 6.714765 6.099815 2.451407 4.997800 3.782098 2.557066 0.000000 7.210751 6.690392 3.763709 4.129212 5.966096 4.638848 6.662585 3.455519 5.944744 4.946549 2.174971 3.904295 2.162611 2.753588 3.418356 1.096926 6.569266 5.162107 5.164824 5.229596 5.044352 6.098544 6.716186 5.989267 4.462930 4.997412 2.453140 2.474566 3.736446 4.332149 0.000000 2.428591 5.480785 8.861022 11.274766 12.596415 3.474955 12.446705 4.226153 2.194939 4.424438 6.492007 4.114848 5.579027 7.839270 5.366717 6.546339 1.101383 5.577333 10.325541 11.191700 11.707101 2.458046 2.544140 4.115784 5.055852 3.361704 6.063523 8.531919 7.883334 5.662463 7.563795 0.000000 2.424191 5.713596 7.561712 9.725999 11.184674 2.771019 10.922668 3.046791 2.209116 3.903144 4.997592 2.881338 4.261534 6.309969 3.998235 5.071993 1.099094 5.233910 8.947499 9.674058 10.216506 2.616709 3.101925 3.940504 4.220120 2.429538 4.856882 6.916215 6.341127 4.401114 6.065156 1.813947 0.000000 5.506916 2.428043 8.389695 9.436406 10.909888 3.474461 12.133071 4.224561 4.419459 2.195556 6.496442 5.576183 4.118213 7.838754 6.545200 5.372468 5.586640 1.101395 10.213900 10.663415 10.301802 5.037713 4.109055 2.550437 2.454629 6.057257 3.368232 8.010982 8.668194 7.558556 5.668271 6.406031 6.082176 0.000000 5.718489 2.425238 6.688037 8.073464 9.376594 2.765449 10.584082 3.047014 3.881894 2.208981 5.014738 4.255796 2.901224 6.322109 5.073600 4.021854 5.224329 1.099206 8.547639 9.115046 8.799745 4.182577 3.917908 3.102026 2.620936 4.841346 2.460534 6.608669 7.173775 6.058189 4.427282 6.063343 5.530253 1.814083 0.000000 10.841849 10.691380 2.479915 4.298472 4.157472 8.532596 2.804401 7.155618 9.172766 9.548253 4.392509 6.275978 6.802105 3.051643 4.887697 5.542147 9.500013 9.820062 1.105580 2.187593 3.476747 8.702602 10.165384 10.513454 9.446919 6.821585 7.672474 3.437692 2.624525 4.419012 5.635199 10.076360 8.703165 10.641969 8.984352 0.000000 11.770922 10.781334 2.422767 3.919732 2.945237 9.100829 2.766539 7.757179 9.834414 9.986608 5.113579 7.047938 7.267651 3.876811 5.753988 6.021935 10.406266 9.983223 1.104416 2.191341 2.779254 9.319350 10.731939 11.016682 9.927355 7.659785 8.019045 4.138044 3.917709 5.456082 5.953516 11.012100 9.734346 10.747135 9.028627 1.799862 0.000000 10.904935 10.939326 3.157981 2.425721 3.308173 8.669482 2.105043 7.268927 9.613890 9.401759 4.408880 6.787509 6.488132 2.946610 5.460600 5.084834 9.920370 9.693285 2.191835 1.102065 2.145549 9.415809 10.589547 10.404029 9.020186 7.601838 7.116780 2.420770 2.940201 5.428534 4.729343 10.697160 9.092643 10.322109 8.864424 2.515250 3.099929 0.000000 13.596373 13.003565 4.603662 3.877525 2.615568 11.121632 1.024267 9.727789 11.986450 11.892373 6.886659 9.128709 9.014564 5.427660 7.768943 7.636295 12.424028 11.962724 2.870428 2.108982 2.608970 11.607076 12.926287 12.935657 11.629737 9.834632 9.643224 5.185590 5.353216 7.526444 7.280172 13.108336 11.644430 12.609388 11.016443 3.275088 2.699063 2.987470 0.000000 12.906428 13.003354 4.667212 4.311404 3.902396 10.752451 1.021846 9.344680 11.536159 11.621966 6.454582 8.628520 8.737229 4.953031 7.229243 7.356099 11.769162 11.912174 2.867357 2.121506 3.352764 11.193982 12.545251 12.607850 11.324988 9.273478 9.453559 4.738987 4.574546 6.879941 7.116192 12.421455 10.893415 12.608292 11.059268 2.734265 3.195859 2.449230 1.720406 0.000000 11.605783 10.366430 4.139486 0.996685 2.405799 8.907468 4.235448 7.670506 10.146030 9.179221 5.405675 7.750153 6.484414 4.514009 6.750371 5.264948 10.836326 9.009197 4.182372 3.294889 1.964156 10.075438 10.905214 10.257989 8.715595 8.757227 6.660532 3.757692 5.265812 7.167289 4.407871 11.756678 10.254662 9.360787 8.055604 5.148197 4.518325 3.412639 4.461373 5.140060 0.000000 C14H20Cl2N2O2S 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 0 331.1329999999998 AuxInfo=1/0/N:15,16,12,13,17,18,9,10,14,19,11,8,20,21,1,2,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,20.1/rA:41ClClSOO1NNC3CCC3C3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;s8;s8;s3s11;s11s12;s11s13;s1s9;s2s10;s3;s7s19;s4s5s20;s9;s9;s10;s10;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4572738 0.0722775 0.0672658 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= 15931 NPrTT= 77526 LenC2= 12208 LenP2D= 36591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2121.95038416330 -2121.93672687331 0.013657289993 -2122.20361605504 -0.266889181728 -2121.74957720780 0.454038847237 -2122.28301557895 -0.533438371152 -2122.32263305912 -0.039617480168 -2122.32612524917 -0.003492190051 -2122.32626782895 -0.000142579777 -2122.32628480487 -0.000016975920 -2122.32628888995 -0.000004085081 -2122.32641775153 -0.000128861576 -2122.32641838998 -0.000000638452 -2122.32641823755 0.000000152428 -2122.32641844676 -0.000000209211 -2122.32641846527 -0.000000018506 -2122.32641846581 -0.000000000537 -2122.32641846590 -0.000000000091 -2122.32641846590 -0.000000000007 -2122.32641847 18 2.114688519520e+03 -8.972535052671e+03 2.752988888028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132186. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.50D+02 1.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.49D+02 2.40D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.72D-01 5.52D-02. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.66D-04 1.60D-03. 85 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.89D-08 1.32D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.09D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.20D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.018 11.364 172.198 10.282 14.537 168.878 502.846 20.281 292.568 24.635 30.703 332.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3559.100S Thu Feb 1 06:08:19 2018 -100.69213 -100.69157 -88.07042 -18.81706 -18.77121 -14.03205 -13.98884 -10.04148 -9.96439 -9.96381 -9.95862 -9.95543 -9.95417 -9.95413 -9.92891 -9.92637 -9.91029 -9.90766 -9.90750 -9.90551 -9.90519 -9.17081 -9.17025 -7.67086 -6.99642 -6.99587 -6.98314 -6.98274 -6.98259 -6.98218 -5.69437 -5.68978 -5.67961 -1.02212 -0.94234 -0.88291 -0.82350 -0.78173 -0.77875 -0.76630 -0.72829 -0.70243 -0.70044 -0.67549 -0.66695 -0.64484 -0.61944 -0.58377 -0.58042 -0.55625 -0.55077 -0.52737 -0.51522 -0.49033 -0.48223 -0.46825 -0.43648 -0.43377 -0.43170 -0.42550 -0.42010 -0.41221 -0.40415 -0.40385 -0.39672 -0.39408 -0.38511 -0.37730 -0.37470 -0.37071 -0.36429 -0.36044 -0.35192 -0.34425 -0.34032 -0.33433 -0.32911 -0.32384 -0.31139 -0.29837 -0.28179 -0.27947 -0.26465 -0.26190 -0.25754 -0.25670 -0.24771 -0.23932 -0.22869 -0.19905 -0.18020 -0.17258 -0.05558 -0.04526 -0.03744 -0.03294 -0.03073 0.00628 0.03190 0.03640 0.06637 0.06859 0.08059 0.08454 0.09257 0.09389 0.09536 0.10760 0.11000 0.11172 0.11222 0.11895 0.12371 0.13495 0.14104 0.14535 0.14967 0.15100 0.15499 0.16580 0.17097 0.17504 0.18124 0.18471 0.19263 0.19544 0.20207 0.20551 0.21774 0.23616 0.24135 0.24293 0.24700 0.25478 0.26411 0.27074 0.27815 0.28170 0.29429 0.29783 0.30418 0.30655 0.31655 0.31790 0.31894 0.32116 0.32786 0.33511 0.34194 0.34904 0.35845 0.36911 0.37429 0.37808 0.38667 0.39605 0.40092 0.40966 0.41985 0.42774 0.42977 0.43451 0.44322 0.44917 0.45309 0.45912 0.46633 0.47693 0.48335 0.49630 0.51029 0.51669 0.53292 0.54738 0.55154 0.56128 0.58988 0.59350 0.60057 0.61634 0.61860 0.63462 0.63732 0.65146 0.66080 0.67011 0.69053 0.70007 0.70620 0.71741 0.73396 0.73852 0.75691 0.76283 0.77229 0.77820 0.77967 0.79456 0.80353 0.82604 0.83708 0.86473 0.87424 0.88787 0.89297 0.90702 0.92267 0.93554 0.94917 0.95456 0.96799 0.98163 0.98761 0.99654 1.00680 1.02876 1.03237 1.04355 1.07675 1.09669 1.10414 1.10873 1.12243 1.13080 1.13433 1.14634 1.15697 1.15932 1.17992 1.19338 1.20908 1.25518 1.31497 1.34637 1.37306 1.40089 1.42795 1.48607 1.56389 1.59702 1.72300 5.16407 5.18698 5.25994 5.90124 5.90204 5.90877 5.91762 5.93535 5.93662 7.41694 8.63038 8.68538 22.31555 22.37716 22.47028 22.48010 22.54581 22.55968 22.57474 22.58121 22.61584 22.61716 22.61983 22.67647 22.72838 22.79162 31.46682 31.55324 41.44773 41.53792 191.65344 217.50056 217.56152 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 Cl S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.067150 -0.066378 0.165300 -0.409949 -0.239036 -0.133012 -0.591816 0.449420 -0.419359 -0.420542 0.506302 -0.356927 -0.356576 -0.812633 -0.397622 -0.417773 -0.555216 -0.553795 -0.709773 -0.134643 0.225823 0.236211 0.273705 0.273652 0.234760 0.220039 0.219996 0.274304 0.251535 0.232384 0.233185 0.262598 0.289702 0.262161 0.291505 0.251850 0.271377 0.261076 0.295765 0.281233 0.378314 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 Cl Cl S O O N N C C C C C C C C C C C C C C -0.067150 -0.066378 0.165300 -0.031635 -0.239036 -0.133012 -0.014817 0.449420 0.090557 0.087870 0.506302 -0.136888 -0.136579 -0.286793 -0.165238 -0.184588 -0.002915 -0.000129 -0.186546 0.126433 0.225823 0.00000 1.76498189e-01 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