Gaussian 09 GINC-KIMIK2070 CBGUSER 000277498 EM64L-G09RevD.01 20-Mar-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 374.3079999999997 0 1 AuxInfo=1/0/N:20,25,28,23,24,26,27,18,19,21,22,16,17,12,13,14,10,15,8,9,11,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:47SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-552.inp" -scrdir="/scratch/" chk=000277498.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 000277498 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 32 16 16 16 14 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 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 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 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 R45 R46 R47 R48 R49 1 1 1 1 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 2 3 5 8 7 6 29 9 30 11 12 13 10 11 18 19 15 16 31 17 32 16 17 20 21 22 33 34 23 35 24 36 37 38 39 26 40 27 41 25 42 25 43 44 28 45 28 46 47 1.4461 1.4409 1.7678 1.7164 1.1937 1.4102 1.0367 1.4049 1.0378 1.4289 1.4005 1.4019 1.4874 1.3834 1.4021 1.4035 1.4761 1.3945 1.0977 1.3926 1.0977 1.4059 1.4077 1.4906 1.4045 1.4048 1.0889 1.0889 1.3976 1.0983 1.3971 1.0898 1.0993 1.0994 1.1024 1.397 1.0883 1.3966 1.0885 1.3985 1.0894 1.3992 1.0888 1.0888 1.3985 1.0884 1.3989 1.0884 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 5 1 1 6 5 5 9 4 1 1 12 6 6 10 9 9 18 7 7 9 8 8 16 8 8 17 16 16 17 11 11 21 12 12 14 13 13 14 10 10 23 10 10 24 14 14 14 37 37 38 15 15 26 15 15 27 18 18 25 19 19 25 23 23 24 21 21 28 22 22 28 26 26 27 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 8 5 8 8 6 29 29 9 30 30 11 12 13 13 10 11 11 18 19 19 9 15 15 16 31 31 17 32 32 17 20 20 21 22 22 14 33 33 14 34 34 23 35 35 24 36 36 37 38 39 38 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 44 44 28 45 45 28 46 46 27 47 47 120.4523 105.798 109.5309 108.209 111.417 99.1106 112.6629 117.4403 112.5933 117.4222 115.4051 116.8383 120.5062 120.4742 119.746 119.7718 118.2887 120.3662 121.1734 120.4045 119.2617 120.3192 116.7784 121.5298 121.6872 120.1992 120.2717 119.529 120.2849 119.9092 119.8058 119.4919 120.3013 120.2025 119.8723 120.3874 119.7305 120.1614 119.7778 120.0606 120.0904 119.9092 120.0 119.608 120.1726 120.2149 119.6571 120.0631 120.2748 112.6762 112.6719 110.6237 106.8778 106.819 106.8066 119.9493 119.8631 120.1805 119.9545 119.8869 120.1583 120.2153 119.5943 120.1888 120.1429 119.811 120.0423 120.0558 120.0066 119.9357 120.2557 119.783 119.9607 120.255 119.7926 119.9521 119.8521 120.0823 120.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2 2 3 3 8 8 2 2 3 3 5 5 1 1 29 29 5 5 30 30 4 4 1 1 13 13 1 1 12 12 6 6 11 11 6 6 10 10 9 9 19 19 9 9 18 18 7 7 9 9 8 8 31 31 8 8 32 32 17 17 20 20 16 16 20 20 16 16 16 17 17 17 11 11 22 22 11 11 21 21 10 10 35 35 10 10 36 36 15 15 40 40 15 15 41 41 18 18 42 42 19 19 43 43 21 21 45 45 22 22 46 46 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 6 29 6 29 6 29 12 13 12 13 12 13 9 30 9 30 10 11 10 11 9 15 16 31 16 31 17 32 17 32 18 19 18 19 7 15 7 15 23 35 23 35 24 36 24 36 21 22 21 22 14 33 14 33 14 34 14 34 12 33 12 33 13 34 13 34 37 38 39 37 38 39 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 45 28 45 28 46 28 46 24 44 24 44 23 44 23 44 27 47 27 47 26 47 26 47 85.1778 -48.1303 -45.1799 -178.488 -161.4158 65.2761 176.1313 -4.9 -48.0787 130.89 65.678 -115.3534 118.0722 -97.881 -106.3136 37.7331 -27.1204 157.5869 -170.6526 14.0548 179.5199 -1.2478 179.2078 -0.9364 0.2394 -179.9048 -179.1313 0.7774 -0.1553 179.7534 -63.3744 118.01 111.8785 -66.7371 -15.0308 165.7382 169.8142 -9.4167 -178.4723 2.3037 0.1286 -179.0954 178.8592 -0.3323 0.2423 -178.9492 -56.2705 122.5874 122.9241 -58.218 -0.1846 179.9868 179.9585 0.13 0.0166 179.7816 -179.8922 -0.1271 0.0452 179.8732 -179.2012 0.6268 0.0388 -179.7261 179.2859 -0.4789 -29.6611 -150.6949 89.8313 151.0979 30.0641 -89.4097 179.3777 0.352 0.5122 -178.5134 -179.4404 0.3745 -0.5808 179.234 -0.2866 179.2535 178.937 -1.5228 -0.4567 -179.7432 178.7331 -0.5535 -0.0738 -179.809 178.9487 -0.7865 0.2114 -179.9852 -179.6029 0.2005 0.0736 179.5624 -179.4638 0.025 0.3008 -179.1884 179.5857 0.0965 -0.2975 -179.9765 179.4373 -0.2417 0.2284 179.9075 -179.5747 0.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 18254 LenP2D= 55690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00436 0.00538 0.00833 0.01167 0.01277 0.01475 0.01555 0.01677 0.01755 0.01805 0.01856 0.01935 0.01962 0.02019 0.02067 0.02073 0.02078 0.02081 0.02088 0.02096 0.02101 0.02103 0.02107 0.02108 0.02110 0.02111 0.02115 0.02118 0.02120 0.02123 0.02125 0.02130 0.02136 0.02155 0.02224 0.02602 0.02935 0.03895 0.04325 0.06777 0.07166 0.07325 0.08900 0.10330 0.11919 0.12972 0.14726 0.15761 0.15931 0.15968 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16003 0.16005 0.16017 0.16021 0.16041 0.16169 0.16710 0.21730 0.22000 0.22006 0.22014 0.22017 0.22097 0.22499 0.23249 0.23552 0.23555 0.23817 0.24755 0.24802 0.24975 0.25006 0.25831 0.26322 0.27898 0.30714 0.33127 0.33382 0.33413 0.33712 0.33750 0.33869 0.33885 0.33940 0.34082 0.34799 0.34887 0.34899 0.34938 0.34945 0.34956 0.34980 0.35000 0.35004 0.35101 0.35283 0.35470 0.40330 0.40448 0.41221 0.41517 0.41650 0.41704 0.41802 0.41815 0.42247 0.44374 0.44571 0.44917 0.45159 0.45220 0.45484 0.45632 0.45779 0.45858 0.45902 0.46128 0.46421 0.47011 0.48063 0.50866 0.59115 0.61274 0.69575 0.98654 1.05564 RFO step: Lambda=-7.67701995D-08. 1 2 3 0.00190107 0.00000216 0.00000000 0.00000121 0.00000013 0.00000013 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 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.11256 3.11543 4.40412 3.57212 2.44724 2.56811 1.97969 2.63024 1.98639 2.69304 2.65593 2.65452 2.80407 2.70081 2.68340 2.68769 2.79855 2.66795 2.06757 2.66907 2.06949 2.68547 2.68298 2.86788 2.69090 2.69116 2.07144 2.07139 2.66765 2.07483 2.66343 2.06904 2.08616 2.08548 2.09248 2.66640 2.06492 2.66313 2.06925 2.67266 2.07090 2.67385 2.06955 2.07068 2.67172 2.07017 2.67439 2.07005 2.07066 2.08766 1.99729 1.84943 1.85316 1.89426 1.75029 1.97577 1.55997 1.85823 2.18077 2.17977 1.92112 2.07731 2.08130 2.05336 2.14850 2.11109 2.00256 2.16563 2.12855 2.06663 2.08797 1.94051 2.16209 2.17957 2.05731 2.11252 2.11336 2.05799 2.09467 2.13038 2.07103 2.10479 2.10719 2.10336 2.10588 2.07275 2.11592 2.08130 2.08597 2.11557 2.08151 2.08610 2.08948 2.09626 2.09680 2.09849 2.08886 2.09579 1.94771 1.94827 1.93264 1.88779 1.87140 1.87257 2.10098 2.09250 2.08970 2.10531 2.08912 2.08863 2.10448 2.08309 2.09552 2.09600 2.08898 2.09817 2.08969 2.09791 2.09554 2.10145 2.08700 2.09469 2.09792 2.08843 2.09681 2.08778 2.09800 2.09739 1.37733 -0.50217 -0.96465 -2.84414 -2.93499 1.46870 -3.05463 0.09475 -0.79194 2.35744 1.14658 -1.98723 1.74869 -1.45814 -2.84900 0.22735 0.01681 3.06729 -3.06782 -0.01734 -3.12279 0.06515 3.14095 -0.00346 -0.00888 3.12989 -3.13693 -0.01353 0.01277 3.13617 -1.01346 2.13786 2.22808 -0.90380 -0.07485 3.01985 2.97240 -0.21609 -3.13271 -0.02973 -0.00095 3.10203 -3.13210 -0.00043 0.01898 -3.13254 -0.75452 2.33419 2.43975 -0.75473 -0.00077 3.13767 -3.13955 -0.00111 -0.00712 3.13326 -3.13013 0.01025 0.00592 -3.13251 -3.11547 0.02928 -0.00185 3.14095 3.11951 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0.00009 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00025 -0.00019 -0.00021 -0.00015 -0.00026 -0.00020 0.00131 0.00126 0.00138 0.00133 0.00180 0.00174 0.00002 -0.00035 -0.00022 -0.00059 -0.00040 -0.00059 -0.00008 -0.00027 -0.00020 0.00004 -0.00001 0.00013 0.00005 0.00018 0.00002 -0.00012 -0.00004 -0.00018 0.00013 0.00025 0.00035 0.00047 0.00022 -0.00002 0.00002 -0.00021 -0.00001 -0.00002 -0.00013 -0.00014 0.00001 -0.00008 0.00013 0.00004 0.00026 0.00041 0.00053 0.00068 -0.00001 0.00003 -0.00014 -0.00010 -0.00002 -0.00004 0.00012 0.00011 -0.00005 -0.00009 -0.00002 -0.00007 0.00006 0.00008 0.00004 0.00005 -0.00224 -0.00222 -0.00228 -0.00221 -0.00220 -0.00226 0.00008 0.00009 -0.00006 -0.00005 -0.00007 -0.00006 0.00007 0.00008 0.00008 0.00000 0.00009 0.00001 -0.00006 -0.00011 0.00002 -0.00002 0.00004 0.00001 0.00003 0.00000 -0.00006 -0.00001 -0.00008 -0.00002 -0.00002 -0.00003 0.00006 0.00005 0.00001 0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00004 -0.00001 -0.00002 0.00007 0.00013 0.00088 -0.00009 -0.00013 0.00005 0.00008 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00003 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00034 -0.00185 -0.00002 0.00139 -0.00030 0.00047 0.00032 -0.00101 -0.00004 0.00000 -0.00012 0.00007 -0.00004 0.00004 0.00007 -0.00011 0.00010 0.00000 -0.00007 0.00000 0.00005 -0.00004 -0.00004 0.00017 -0.00014 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00001 -0.00006 -0.00004 0.00010 0.00003 -0.00008 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00012 -0.00015 0.00003 -0.00005 0.00001 -0.00007 -0.00001 0.00002 0.00004 -0.00005 0.00008 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00040 0.00085 0.00023 0.00068 -0.00007 0.00038 0.00100 0.00102 0.00121 0.00123 0.00284 0.00287 0.00020 -0.00092 -0.00085 -0.00198 -0.00150 -0.00123 -0.00051 -0.00024 0.00012 0.00024 0.00003 0.00021 0.00000 0.00018 -0.00002 -0.00010 0.00001 -0.00007 0.00089 0.00091 0.00059 0.00061 -0.00045 -0.00057 -0.00017 -0.00028 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00003 0.00003 0.00005 0.00002 0.00000 0.00015 0.00014 0.00002 0.00005 -0.00016 -0.00014 -0.00005 -0.00004 0.00004 0.00005 -0.00005 -0.00008 -0.00010 -0.00012 0.00007 0.00006 0.00011 0.00010 -0.00457 -0.00455 -0.00466 -0.00461 -0.00459 -0.00470 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00005 -0.00004 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00007 -0.00005 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00005 -0.00008 -0.00006 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00005 3.11262 3.11556 4.40501 3.57203 2.44711 2.56816 1.97977 2.63023 1.98639 2.69307 2.65597 2.65455 2.80404 2.70080 2.68343 2.68766 2.79850 2.66789 2.06758 2.66906 2.06950 2.68551 2.68296 2.86788 2.69087 2.69117 2.07145 2.07139 2.66762 2.07481 2.66343 2.06906 2.08619 2.08545 2.09248 2.66641 2.06494 2.66314 2.06927 2.67268 2.07091 2.67385 2.06955 2.07068 2.67172 2.07018 2.67441 2.07005 2.07067 2.08800 1.99544 1.84941 1.85455 1.89396 1.75076 1.97609 1.55896 1.85819 2.18077 2.17964 1.92119 2.07727 2.08134 2.05342 2.14839 2.11119 2.00256 2.16556 2.12854 2.06667 2.08793 1.94047 2.16226 2.17943 2.05737 2.11246 2.11336 2.05804 2.09462 2.13037 2.07097 2.10474 2.10730 2.10340 2.10581 2.07280 2.11594 2.08127 2.08597 2.11559 2.08149 2.08610 2.08950 2.09638 2.09665 2.09852 2.08881 2.09581 1.94764 1.94826 1.93266 1.88783 1.87134 1.87265 2.10097 2.09248 2.08973 2.10529 2.08911 2.08867 2.10448 2.08308 2.09553 2.09600 2.08897 2.09818 2.08968 2.09794 2.09553 2.10143 2.08701 2.09471 2.09791 2.08845 2.09680 2.08780 2.09800 2.09737 1.37773 -0.50131 -0.96442 -2.84347 -2.93506 1.46908 -3.05363 0.09578 -0.79074 2.35867 1.14942 -1.98436 1.74889 -1.45906 -2.84986 0.22537 0.01531 3.06606 -3.06833 -0.01758 -3.12267 0.06539 3.14098 -0.00325 -0.00888 3.13008 -3.13695 -0.01364 0.01278 3.13609 -1.01257 2.13876 2.22866 -0.90319 -0.07530 3.01928 2.97223 -0.21638 -3.13276 -0.02977 -0.00102 3.10197 -3.13209 -0.00040 0.01901 -3.13249 -0.75450 2.33419 2.43990 -0.75459 -0.00075 3.13771 -3.13971 -0.00124 -0.00717 3.13322 -3.13009 0.01030 0.00586 -3.13259 -3.11557 0.02916 -0.00179 3.14101 3.11961 -0.02077 -0.57394 -2.68874 1.50922 2.58824 0.47344 -1.61178 3.11091 -0.03488 0.02123 -3.12455 -3.10516 0.01991 -0.01556 3.10951 -0.01429 3.11255 -3.11727 0.00957 -0.02174 3.12825 3.12980 -0.00339 -0.01363 3.13682 3.13215 -0.00059 0.00218 3.13644 -3.12289 0.01137 0.01166 -3.13963 -3.11508 0.01681 0.00643 -3.12547 3.13958 0.00767 -0.00005 -3.13513 3.13265 -0.00243 0.00577 3.14085 -3.12846 0.00662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.009893 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742118e-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 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 2 3 5 8 7 6 29 9 30 11 12 13 10 11 18 19 15 16 31 17 32 16 17 20 21 22 33 34 23 35 24 36 37 38 39 26 40 27 41 25 42 25 43 44 28 45 28 46 47 1.6471 1.6486 2.3306 1.8903 1.295 1.359 1.0476 1.3919 1.0512 1.4251 1.4055 1.4047 1.4838 1.4292 1.42 1.4223 1.4809 1.4118 1.0941 1.4124 1.0951 1.4211 1.4198 1.5176 1.424 1.4241 1.0962 1.0961 1.4117 1.098 1.4094 1.0949 1.104 1.1036 1.1073 1.411 1.0927 1.4093 1.095 1.4143 1.0959 1.4149 1.0952 1.0958 1.4138 1.0955 1.4152 1.0954 1.0957 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 5 1 1 6 5 5 9 4 1 1 12 6 6 10 9 9 18 7 7 9 8 8 16 8 8 17 16 16 17 11 11 21 12 12 14 13 13 14 10 10 23 10 10 24 14 14 14 37 37 38 15 15 26 15 15 27 18 18 25 19 19 25 23 23 24 21 21 28 22 22 28 26 26 27 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 8 5 8 8 6 29 29 9 30 30 11 12 13 13 10 11 11 18 19 19 9 15 15 16 31 31 17 32 32 17 20 20 21 22 22 14 33 33 14 34 34 23 35 35 24 36 36 37 38 39 38 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 44 44 28 45 45 28 46 46 27 47 47 119.614 114.4363 105.9644 106.1785 108.5331 100.2842 113.2033 89.3799 106.4687 124.949 124.8914 110.0723 119.0213 119.2497 117.6486 123.1001 120.9563 114.7383 124.0816 121.9567 118.4089 119.632 111.1829 123.8789 124.8802 117.8749 121.0382 121.0866 117.9139 120.0157 122.0618 118.661 120.5953 120.7334 120.5139 120.6582 118.7601 121.233 119.2495 119.5172 121.2132 119.2619 119.5248 119.7182 120.107 120.1377 120.2347 119.6827 120.0801 111.5956 111.6278 110.7322 108.1625 107.2231 107.2904 120.3771 119.8914 119.731 120.6256 119.6977 119.67 120.5778 119.3523 120.0645 120.092 119.6899 120.2164 119.7306 120.2016 120.0654 120.4044 119.5765 120.0171 120.2021 119.6585 120.1381 119.6208 120.2066 120.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2 2 3 3 8 8 2 2 3 3 5 5 1 1 29 29 5 5 30 30 4 4 1 1 13 13 1 1 12 12 6 6 11 11 6 6 10 10 9 9 19 19 9 9 18 18 7 7 9 9 8 8 31 31 8 8 32 32 17 17 20 20 16 16 20 20 16 16 16 17 17 17 11 11 22 22 11 11 21 21 10 10 35 35 10 10 36 36 15 15 40 40 15 15 41 41 18 18 42 42 19 19 43 43 21 21 45 45 22 22 46 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 6 29 6 29 6 29 12 13 12 13 12 13 9 30 9 30 10 11 10 11 9 15 16 31 16 31 17 32 17 32 18 19 18 19 7 15 7 15 23 35 23 35 24 36 24 36 21 22 21 22 14 33 14 33 14 34 14 34 12 33 12 33 13 34 13 34 37 38 39 37 38 39 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 45 28 45 28 46 28 46 24 44 24 44 23 44 23 44 27 47 27 47 26 47 26 78.9152 -28.772 -55.2702 -162.9574 -168.1627 84.1502 -175.0172 5.429 -45.3751 135.0711 65.6942 -113.8596 100.1926 -83.5453 -163.2359 13.0262 0.9631 175.7427 -175.7732 -0.9936 -178.9225 3.7326 179.9631 -0.1984 -0.5087 179.3298 -179.7331 -0.7755 0.7316 179.6892 -58.0668 122.4901 127.6594 -51.7837 -4.2885 173.0244 170.3057 -12.3813 -179.4911 -1.7033 -0.0547 177.7331 -179.4559 -0.0248 1.0877 -179.4812 -43.2305 133.739 139.7876 -43.2429 -0.0443 179.775 -179.8827 -0.0634 -0.4082 179.5225 -179.3431 0.5875 0.339 -179.4798 -178.5034 1.6778 -0.1062 179.9633 178.7345 -1.1959 -32.6226 -153.7927 86.7394 148.5592 27.3891 -92.0789 178.2419 -1.9998 1.2156 -179.0261 -177.9112 1.1377 -0.8892 178.1596 -0.8214 178.3339 -178.6085 0.5468 -1.2475 179.2334 179.3236 -0.1955 -0.7818 179.7267 179.4595 -0.032 0.1234 179.701 -178.9258 0.6519 0.6672 -179.89 -178.4821 0.9606 0.3715 -179.0721 179.888 0.4445 -0.0014 -179.6289 179.4878 -0.1397 0.3302 179.9578 -179.2455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 374.3079999999997 AuxInfo=1/0/N:20,25,28,23,24,26,27,18,19,21,22,16,17,12,13,14,10,15,8,9,11,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:47SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446141 0.000000 1.440859 2.505896 0.000000 6.534561 6.817276 6.533297 0.000000 1.767778 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4.466933 9.424608 4.430878 5.680419 8.252724 2.422961 6.043288 5.238113 7.406561 1.394520 2.798054 1.405862 8.160752 0.000000 3.998370 4.291808 4.918319 10.058848 4.810239 6.185126 8.871453 2.423550 7.015874 6.672945 8.367487 2.799595 1.392587 1.407689 9.421327 2.430345 0.000000 3.651181 4.989866 2.943420 5.761083 3.277861 3.138095 4.779277 4.197455 2.507840 1.402147 3.523719 3.716493 5.599297 6.119659 3.815848 4.863056 6.420665 0.000000 4.895510 6.111768 4.820323 5.300779 3.664901 3.537416 4.431066 5.152830 2.494539 1.403469 3.178778 4.525131 6.424418 6.617983 3.281072 5.386669 7.061632 2.433633 0.000000 6.012021 6.631963 6.667235 11.674771 6.550546 7.908681 10.498296 4.295854 8.412658 7.690894 9.768687 3.792701 3.790878 1.490578 10.585907 2.512543 2.512868 7.375485 7.710097 0.000000 7.274928 8.085998 7.037702 3.033885 5.890071 4.832965 3.140550 8.208522 3.584918 3.952226 2.493392 7.990633 9.452904 10.206015 1.404538 9.060423 10.375731 4.982613 3.845603 11.412023 0.000000 6.333415 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6.703559 6.141905 8.120095 1.411816 2.833578 1.421089 9.108174 0.000000 4.147641 4.421896 5.178901 10.279238 5.316962 6.616847 9.049969 2.413661 7.572869 7.464670 8.886951 2.834376 1.412412 1.419770 10.099773 2.443491 0.000000 3.830501 5.376129 3.167044 5.994307 3.159177 3.172629 4.840653 4.493616 2.539414 1.419992 3.716795 4.036205 5.882563 6.470330 4.203675 5.213795 6.731108 0.000000 5.677378 7.057790 5.390360 5.350888 4.023897 3.587178 4.401977 6.364597 2.496551 1.422265 3.147045 5.910562 7.651281 8.146687 3.273971 6.925472 8.446458 2.456892 0.000000 6.213408 6.837371 6.919799 12.169303 7.034036 8.367259 10.890926 4.323300 9.093950 8.618219 10.500060 3.856907 3.857532 1.517617 11.570014 2.553042 2.553658 7.757074 9.331419 0.000000 7.635826 8.425684 7.280302 2.910949 6.115924 4.858597 3.127270 9.055411 3.768856 4.322620 2.522357 9.114629 10.211667 11.433073 1.423961 10.372500 11.340204 5.515723 4.136735 12.799148 0.000000 6.463099 7.477754 5.656407 4.106981 5.496474 4.440310 3.730117 7.836422 3.151171 3.203168 2.524290 7.756805 9.120661 10.203898 1.424101 9.037206 10.220414 3.893187 3.421355 11.568408 2.450941 0.000000 4.871910 6.491063 4.115327 7.244454 4.334758 4.510351 6.135263 5.108588 3.822945 2.448796 4.913258 4.282383 6.494293 6.570436 5.144544 5.191165 7.108529 1.411659 2.823027 7.679056 6.356855 4.626607 0.000000 6.415902 7.929589 5.990861 6.728626 4.990349 4.806768 5.799753 6.798050 3.797175 2.455222 4.505745 6.066097 8.114817 8.208042 4.433491 6.891277 8.732228 2.834202 1.409428 9.247377 5.223266 4.257020 2.446873 0.000000 6.079980 7.688145 5.464541 7.567294 5.124330 5.186272 6.544400 6.249557 4.318468 2.835167 5.240393 5.341671 7.597980 7.471200 5.249457 6.084022 8.118289 2.454457 2.447109 8.456018 6.241939 4.793927 1.414313 1.414940 0.000000 8.800222 9.645506 8.265733 4.141508 7.386665 6.163354 4.490689 10.201359 4.976104 5.280290 3.816145 10.166604 11.412683 12.538822 2.459805 11.407787 12.520903 6.350395 4.920209 13.881909 1.410996 2.822976 6.995009 5.749864 6.740825 0.000000 7.806134 8.829615 6.881273 5.050328 6.884217 5.840125 4.927304 9.139322 4.528449 4.416238 3.817702 8.973606 10.449948 11.432964 2.461477 10.213323 11.519184 5.012304 4.342603 12.760213 2.827436 1.409267 5.478448 4.897214 5.436557 2.445325 0.000000 8.881473 9.831205 8.099931 5.070852 7.723846 6.581996 5.241526 10.245499 5.289880 5.325441 4.327096 10.110354 11.526791 12.545366 2.846673 11.342282 12.609034 6.144866 5.013814 13.870455 2.451327 2.448570 6.619150 5.609601 6.387838 1.413814 1.415224 0.000000 2.544828 3.097702 3.807402 5.348546 1.047607 1.936885 4.146332 3.349256 3.244127 3.929186 4.282682 4.027387 4.000316 5.607502 5.704720 5.126458 5.108484 4.203850 4.928522 7.007947 6.715178 6.341942 5.350923 5.925860 6.112013 8.049529 7.741605 8.504278 0.000000 3.633491 4.054608 4.195158 3.108800 2.141500 1.051151 1.909908 5.114867 2.011583 3.380764 2.371243 5.704101 5.951201 7.657625 3.845866 6.984154 7.187530 4.144812 4.359926 9.106659 4.753268 4.704007 5.508321 5.668838 6.153640 6.116950 6.077977 6.683837 2.271578 0.000000 2.979496 4.505780 2.992527 8.149631 3.446719 4.464961 6.871705 2.181314 4.767556 4.101407 6.166482 1.094112 3.458229 3.463412 7.038138 2.187568 3.928433 3.057276 5.011535 4.739269 8.345183 6.874430 3.194110 5.082896 4.289867 9.320914 8.035786 9.190588 4.075039 5.414325 0.000000 2.921460 2.485175 4.251695 8.844832 4.435444 5.537093 7.713310 2.170620 6.681438 6.978574 7.811257 3.452105 1.095126 3.469822 9.120065 3.928350 2.199173 6.438956 8.159914 4.750933 10.332394 9.356055 7.214691 8.769498 8.349327 11.574489 10.713132 11.753034 4.023475 5.854402 4.346836 0.000000 5.023398 6.229460 5.294729 10.485422 5.514154 6.709329 9.192561 3.408543 7.098244 6.327076 8.523201 2.169588 3.929714 2.180825 9.392024 1.096156 3.437919 5.347662 6.936749 2.756396 10.634928 9.238667 5.034546 6.681376 5.768542 11.589936 10.329014 11.457100 5.875108 7.628975 2.512415 5.024461 0.000000 5.000522 4.981131 6.106082 11.048010 6.190878 7.477358 9.850607 3.408716 8.513754 8.489067 9.791324 3.930504 2.170237 2.179701 11.050344 3.438174 1.096131 7.799727 9.472985 2.757998 12.268278 11.219799 8.203050 9.789158 9.201890 13.480847 12.536494 13.610365 5.850250 7.959939 5.024554 2.529709 4.345689 0.000000 2.972625 4.493428 2.086047 6.048883 2.940557 3.066982 4.877629 3.822552 2.773586 2.187692 3.947808 3.582962 5.202063 6.049272 4.594901 4.885058 6.159261 1.097951 3.453570 7.417752 5.986043 4.262053 2.180518 3.931881 3.448356 6.874973 5.445349 6.653288 3.925253 3.971921 2.720577 5.682833 5.188781 7.207265 0.000000 6.310196 7.554863 6.166589 4.860468 4.414386 3.775416 4.068215 7.100326 2.693763 2.182633 2.939391 6.759920 8.319793 8.928803 2.975471 7.775457 9.152255 3.447714 1.094889 10.117115 3.509153 3.489218 3.917891 2.175356 3.439807 4.340766 4.329828 4.701761 5.188122 4.346491 5.934229 8.748889 7.829568 10.139154 4.357152 0.000000 6.710048 7.512368 7.351049 12.370129 7.238141 8.557395 11.081655 4.845990 9.177756 8.568707 10.600339 4.117607 4.610497 2.180625 11.606864 2.728130 3.420560 7.738304 9.127343 1.103950 12.795246 11.598754 7.505723 8.911518 8.121972 13.837699 12.744182 13.820412 7.287376 9.359952 4.832930 5.573088 2.530813 3.740232 7.549194 9.907500 0.000000 6.703586 7.118314 7.594260 12.590964 7.482172 8.835877 11.332639 4.846629 9.677811 9.321021 11.059449 4.623261 4.105141 2.180750 12.207419 3.436682 2.709368 8.557927 10.042316 1.103589 13.402137 12.303244 8.581246 10.042112 9.343244 14.541609 13.539157 14.611423 7.306929 9.494394 5.580775 4.829086 3.764337 2.496271 8.201731 10.760702 1.787775 0.000000 6.669799 7.266862 7.192860 12.834362 7.742522 9.042903 11.557218 4.814263 9.718802 9.196829 11.121757 4.330581 4.360006 2.172332 12.139993 3.058892 3.097989 8.211794 9.955868 1.107295 13.417863 12.028619 8.059391 9.812047 8.901062 14.455974 13.181025 14.353134 7.777528 9.795471 5.163970 5.215101 3.155059 3.220164 7.804415 10.804846 1.780083 1.780562 0.000000 7.854181 8.525622 7.718141 2.484701 6.159517 4.890080 2.913269 9.265709 4.015200 4.768884 2.740488 9.408571 10.336040 11.628616 2.184616 10.646459 11.467797 6.071226 4.562383 12.990256 1.092710 3.444315 6.988160 5.740580 6.856243 2.171217 3.920100 3.438275 6.614975 4.625651 8.720491 10.397417 10.958337 12.346792 6.527330 3.767445 12.991455 13.518340 13.675640 0.000000 5.680814 6.768742 4.712967 4.584681 5.015212 4.121075 3.972793 7.018630 2.920533 2.795513 2.740898 6.917509 8.326696 9.381393 2.184540 8.206971 9.413408 3.127368 3.359229 10.748325 3.445011 1.095002 3.892519 4.097845 4.328135 3.917828 2.170897 3.438176 5.922481 4.530388 6.026779 8.596252 8.418478 10.424627 3.351636 3.744152 10.817410 11.515670 11.147899 4.353121 0.000000 4.980360 6.597537 4.064564 8.119861 4.918164 5.251147 6.997686 4.995506 4.706026 3.438803 5.821421 4.044006 6.350455 6.224378 6.061049 4.828254 6.857192 2.170330 3.918637 7.259577 7.320371 5.411464 1.095875 3.441131 2.180402 7.911871 6.196207 7.422297 5.894378 6.249611 2.971135 7.135002 4.586317 7.949073 2.500115 5.013429 7.108250 8.232202 7.504753 7.992373 4.558670 0.000000 7.462069 8.959867 7.083950 7.290340 5.911121 5.693491 6.469034 7.781429 4.666963 3.445491 5.204710 7.000896 9.066287 9.028312 4.971285 7.721859 9.616789 3.929352 2.171386 9.979426 5.509478 4.855334 3.441504 1.095159 2.182004 5.877780 5.278065 5.774681 6.790961 6.494616 6.041933 9.739978 7.425473 10.659077 5.027030 2.500642 9.552356 10.760279 10.569441 5.976519 4.879788 4.349496 0.000000 6.947508 8.581032 6.284038 8.629099 6.115255 6.260040 7.628726 6.920592 5.414165 3.930914 6.309985 5.863612 8.236876 7.814506 6.223860 6.409483 8.613425 3.446421 3.439622 8.648285 7.147446 5.672473 2.181775 2.180879 1.095756 7.516721 6.140788 7.062636 7.082359 7.238807 4.830849 9.064723 5.916524 9.690382 4.351909 4.344681 8.212626 9.582514 9.028524 7.789832 5.218373 2.514584 2.515071 0.000000 9.775005 10.568007 9.310811 4.638246 8.263624 7.024800 5.181819 11.175764 5.899118 6.246624 4.692242 11.154167 12.360360 13.495284 3.449083 12.379371 13.466617 7.375613 5.777137 14.827653 2.171844 3.918451 7.995847 6.571967 7.647858 1.095489 3.439460 2.179125 8.865468 6.899931 10.322648 12.499565 12.555838 14.410881 7.927886 5.073646 14.761398 15.461959 15.434613 2.493623 5.013269 8.935903 6.568901 8.383938 0.000000 8.134977 9.211256 7.027564 6.028536 7.451727 6.514357 5.843256 9.400159 5.218113 4.912055 4.693477 9.154986 10.739443 11.618365 3.450522 10.360208 11.769411 5.231708 4.886480 12.912328 3.922799 2.171120 5.505833 5.203365 5.502332 3.439973 1.095422 2.181637 8.362768 6.837013 8.179225 11.048860 10.417317 12.805091 5.615244 5.058512 12.892985 13.748529 13.250664 5.015439 2.493367 6.068670 5.593612 6.075494 4.347738 0.000000 9.903646 10.867061 9.047042 6.060940 8.793265 7.669195 6.311665 11.245858 6.364886 6.312888 5.422793 11.061232 12.545747 13.504310 3.942420 12.270084 13.610408 7.057800 5.916709 14.806683 3.443928 3.441412 7.403429 6.350808 7.086832 2.181371 2.182265 1.095747 9.589294 7.777950 10.111082 12.791042 12.335261 14.624117 7.582867 5.614808 14.730554 15.576631 15.261175 4.342081 4.342303 8.153314 6.402170 7.647860 2.513136 2.515939 0.000000 0.3295182 0.0823966 0.0717233 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= 304 304 304 304 304 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 17618 LenP2D= 53121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.98D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 304 304 304 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1596.90413825736 -1597.02649432670 -0.122356069341 -1595.07450334804 1.951990978663 -1597.36074599368 -2.286242645646 -1597.28518045468 0.075565539001 -1597.48313157983 -0.197951125146 -1597.55862371118 -0.075492131351 -1597.61115988574 -0.052536174562 -1597.62332345635 -0.012163570605 -1597.62605830918 -0.002734852837 -1597.62614800093 -0.000089691748 -1597.62616846871 -0.000020467778 -1597.62592285745 0.000245611262 -1597.62592750751 -0.000004650066 -1597.62591879043 0.000008717081 -1597.62593342848 -0.000014638047 -1597.62593508490 -0.000001656420 -1597.62593512480 -0.000000039902 -1597.62593512591 -0.000000001113 -1597.62593512608 -0.000000000163 -1597.62593512612 -0.000000000045 -1597.62593512610 0.000000000025 -1597.62593513 22 1.593264619638e+03 -9.198470581151e+03 3.278940509712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. 2.48732731e+00 -2.80440143e+00 8.10575565e-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 42 43 44 45 46 47 16 8 8 8 7 7 7 6 6 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 1 1 1 0.013491669 -0.070394747 0.101931209 0.065236970 0.179627685 0.022299939 -0.089818017 -0.044523541 -0.159310589 -0.124807883 0.037832292 0.023980265 -0.033300784 -0.012832134 0.024558815 -0.004697427 -0.006720682 0.016542753 0.136783719 -0.024803877 -0.018753955 0.049483591 -0.041981024 0.013120272 0.012804823 0.011201017 -0.006108149 -0.000636515 0.012893810 0.004962658 -0.016164622 -0.006924200 0.000005894 -0.017535985 -0.005866900 -0.005580887 -0.000401285 0.021157521 0.000550960 0.004897961 -0.002003756 0.003162190 0.007716705 0.003140842 0.003773287 -0.000714418 -0.000711354 -0.000596570 0.001863497 -0.002904132 0.000052759 0.002724101 0.010094262 -0.010742182 -0.003868269 0.000447493 0.006229089 0.010883987 -0.009374648 0.002898164 -0.002579967 0.003936943 0.004839468 0.001558023 0.001009658 -0.004620837 0.002581447 -0.000885682 -0.009715998 -0.001586832 -0.006904351 0.007516123 0.002904220 -0.010800410 -0.002843901 -0.006246597 -0.002434731 0.008071662 -0.000411707 -0.002574919 -0.010194203 -0.007192842 -0.005804235 -0.001884171 0.006941147 -0.001685343 -0.007505706 -0.007581939 -0.002662843 -0.009466228 0.001031617 0.001336286 0.000511020 -0.002053516 -0.000664806 -0.000463447 -0.000802076 -0.004028811 0.000261693 0.003686324 0.001244143 0.001336074 -0.001506112 -0.003266152 0.002736313 -0.001120576 0.001109699 0.003249708 -0.002356367 -0.002599428 0.000208738 0.001870235 0.002671700 0.001369789 0.002089315 -0.001073691 -0.002792340 0.000837540 0.000687653 0.004417980 0.002713651 0.001672952 -0.003240608 0.001329815 -0.000706941 -0.003880197 -0.000497092 -0.003396283 0.002997304 0.000982739 -0.004692833 -0.001343419 -0.003440015 -0.001573390 0.003595674 -0.000601821 -0.001682525 -0.004816776 -0.004490433 -0.003585580 -0.001319636 0.179627685 0.030988832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1597.73582990746 -1597.73586294117 -0.000033033707 -1597.73582816037 0.000034780805 -1597.73586256283 -0.000034402464 -1597.73586462232 -0.000002059487 -1597.73586468181 -0.000000059490 -1597.73586481492 -0.000000133112 -1597.73586482120 -0.000000006276 -1597.73586482239 -0.000000001194 -1597.73586482241 -0.000000000019 -1597.73586482235 0.000000000055 -1597.73586482241 -0.000000000051 -1597.73586482 12 1.590809900414e+03 -8.927083957680e+03 3.145304559705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. (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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205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74114 1.22721 0.97955 1.00410 1.15387 0.64855 1.79735 1.79462 1.79778 0.20973 0.20912 0.20977 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-0.220445 -0.235186 -0.244156 -0.227213 -0.237949 0.283903 0.372516 0.268659 0.293893 0.241630 0.244004 0.321424 0.255564 0.229595 0.229752 0.244044 0.259399 0.252033 0.238085 0.234775 0.233776 0.230112 0.231171 0.231029 0.00000 1.28352697e+00 -2.99158169e+00 8.50465122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2624 -7.6038 2.1617 8.5519 -134.1162 -178.4466 -171.8164 4.4897 8.7026 7.2373 27.3435 -16.9869 -10.3566 4.4897 8.7026 7.2373 124.2110 -102.9304 -16.6367 13.8600 -100.7071 -2.7853 -45.5718 -7.6240 -18.2618 38.2627 -12848.2565 -3218.9360 -1077.6743 71.9260 445.6850 -87.1479 -220.8975 351.8287 -179.9917 -3252.7272 -2787.4330 -734.8182 -28.8365 184.2733 29.6264 0 -1597.7358648 3.324E-9 2.034E-5 20.3292205,-12.6293313,-7.6998892,3.3380012,6.470146,5.3807921 C01 [X(C21H19N3O3S1)] 1.283527 -2.9915817 0.8504651 @ -0.000074293 0.000045849 -0.000064543 -0.000007185 -0.000030191 0.000025051 0.000034730 0.000018028 0.000005055 0.000051910 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AuxInfo=1/0/N:25,28,23,24,26,27,18,19,21,22,10,15,9,11,5,6,7,4;20,16,17,12,13,14,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000277498 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3079999999997 0 1 AuxInfo=1/0/N:25,28,23,24,26,27,18,19,21,22,10,15,9,11,5,6,7,4;20,16,17,12,13,14,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1904.inp" -scrdir="/scratch/" chk=000277498-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 000277498 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 32 16 16 16 14 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 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 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 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| 0.000112 0.000039 0.100782 0.025071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2593.2336469231 326 760 326 103 103 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 47 47 47 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 0 0 0 0 0 0 374.3079999999997 AuxInfo=1/0/N:25,28,23,24,26,27,18,19,21,22,10,15,9,11,5,6,7,4;20,16,17,12,13,14,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.647094 0.000000 1.648614 2.848600 0.000000 6.493595 6.755241 6.581772 0.000000 2.330562 3.364581 3.207889 5.144283 0.000000 3.126352 3.958837 3.587705 3.818976 1.358984 0.000000 5.306688 5.722846 5.454121 1.295021 3.865577 2.529308 0.000000 1.890283 2.828206 2.876138 8.129668 3.252337 4.452990 6.883671 0.000000 4.025868 5.070987 3.957704 3.560874 2.439514 1.391865 2.354887 5.302977 0.000000 4.346593 5.717876 4.009944 4.887415 2.937975 2.502765 3.768289 5.233794 1.483850 0.000000 5.150118 5.944506 4.992652 2.344919 3.670670 2.375886 1.425097 6.608220 1.429209 2.573179 0.000000 2.853895 4.130564 3.297041 8.624804 3.661401 4.853499 7.341536 1.405459 5.417170 4.960269 6.813782 0.000000 2.830329 3.017237 4.018331 9.011459 4.226828 5.450144 7.807795 1.404712 6.470330 6.540494 7.718845 2.470797 0.000000 4.696092 5.375291 5.456650 10.719834 5.610590 6.931512 9.446262 2.805924 7.694192 7.313891 9.084333 2.468471 2.467599 0.000000 6.342288 7.223708 5.886313 2.881548 4.999225 3.780756 2.564563 7.768194 2.580030 3.118794 1.480932 7.819543 8.964979 10.184098 0.000000 4.162849 5.236206 4.648320 9.943557 4.881830 6.137821 8.653141 2.413293 6.703560 6.141906 8.120096 1.411817 2.833578 1.421089 9.108174 0.000000 4.147641 4.421896 5.178902 10.279238 5.316962 6.616848 9.049969 2.413661 7.572870 7.464671 8.886952 2.834377 1.412413 1.419770 10.099774 2.443491 0.000000 3.830502 5.376130 3.167045 5.994307 3.159178 3.172630 4.840654 4.493618 2.539414 1.419992 3.716796 4.036205 5.882563 6.470330 4.203675 5.213796 6.731109 0.000000 5.677378 7.057789 5.390359 5.350888 4.023896 3.587177 4.401977 6.364597 2.496551 1.422265 3.147045 5.910562 7.651280 8.146687 3.273971 6.925472 8.446458 2.456891 0.000000 6.213408 6.837371 6.919799 12.169303 7.034036 8.367259 10.890926 4.323300 9.093950 8.618219 10.500060 3.856907 3.857532 1.517618 11.570014 2.553042 2.553657 7.757074 9.331419 0.000000 7.635826 8.425683 7.280301 2.910949 6.115923 4.858597 3.127270 9.055411 3.768856 4.322620 2.522357 9.114629 10.211666 11.433073 1.423960 10.372500 11.340204 5.515723 4.136735 12.799148 0.000000 6.463099 7.477754 5.656406 4.106980 5.496474 4.440310 3.730117 7.836422 3.151171 3.203168 2.524291 7.756805 9.120661 10.203898 1.424101 9.037206 10.220414 3.893187 3.421356 11.568409 2.450941 0.000000 4.871911 6.491063 4.115328 7.244453 4.334758 4.510352 6.135264 5.108589 3.822946 2.448796 4.913259 4.282383 6.494293 6.570436 5.144544 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5.509478 4.855334 3.441504 1.095160 2.182004 5.877780 5.278064 5.774680 6.790961 6.494616 6.041934 9.739977 7.425474 10.659077 5.027031 2.500641 9.552356 10.760279 10.569442 5.976519 4.879787 4.349496 0.000000 6.947509 8.581032 6.284038 8.629099 6.115255 6.260041 7.628726 6.920593 5.414165 3.930915 6.309986 5.863612 8.236875 7.814506 6.223860 6.409483 8.613425 3.446421 3.439622 8.648285 7.147446 5.672474 2.181775 2.180879 1.095756 7.516722 6.140789 7.062636 7.082359 7.238807 4.830849 9.064723 5.916525 9.690382 4.351909 4.344682 8.212625 9.582513 9.028524 7.789832 5.218374 2.514584 2.515071 0.000000 9.775006 10.568006 9.310810 4.638246 8.263624 7.024800 5.181820 11.175765 5.899117 6.246624 4.692241 11.154167 12.360359 13.495284 3.449082 12.379371 13.466618 7.375613 5.777137 14.827652 2.171844 3.918451 7.995847 6.571967 7.647858 1.095489 3.439460 2.179125 8.865468 6.899932 10.322648 12.499564 12.555839 14.410881 7.927887 5.073646 14.761398 15.461958 15.434613 2.493624 5.013268 8.935904 6.568901 8.383939 0.000000 8.134978 9.211257 7.027565 6.028537 7.451728 6.514357 5.843257 9.400160 5.218113 4.912055 4.693478 9.154986 10.739443 11.618365 3.450522 10.360209 11.769412 5.231708 4.886480 12.912328 3.922799 2.171120 5.505833 5.203366 5.502333 3.439973 1.095422 2.181637 8.362769 6.837014 8.179225 11.048861 10.417317 12.805091 5.615245 5.058513 12.892985 13.748529 13.250665 5.015440 2.493368 6.068671 5.593612 6.075495 4.347738 0.000000 9.903646 10.867061 9.047041 6.060939 8.793265 7.669195 6.311665 11.245858 6.364885 6.312888 5.422793 11.061232 12.545747 13.504309 3.942419 12.270084 13.610409 7.057799 5.916708 14.806683 3.443927 3.441412 7.403429 6.350809 7.086832 2.181372 2.182265 1.095747 9.589294 7.777950 10.111082 12.791042 12.335262 14.624117 7.582867 5.614808 14.730554 15.576631 15.261175 4.342081 4.342303 8.153314 6.402170 7.647861 2.513136 2.515939 0.000000 C21H19N3O3S 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 0 0 0 0 0 0 374.3079999999997 AuxInfo=1/0/N:25,28,23,24,26,27,18,19,21,22,10,15,9,11,5,6,7,4;20,16,17,12,13,14,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3O1O1O1N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s6;s9;s7s9;s8;s8;;s11;s12s14;s13s14;s10;s10;s14;s15;s15;s18;s19;s23s24;s21;s22;s26s27;s5;s6;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295182 0.0823966 0.0717233 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= 22155 NPrTT= 113219 LenC2= 17618 LenP2D= 53121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.98D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 304 304 304 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1596.96880233394 -1597.05081640976 -0.082014075817 -1596.11824833575 0.932568074010 -1595.27325019870 0.844998137045 -1595.27326840179 -0.000018203093 -1578.49287018045 16.780398221345 -1586.25611368612 -7.763243505673 -1593.03828526143 -6.782171575305 -1596.19956765922 -3.161282397792 -1597.46789712826 -1.268329469041 -1597.02650399540 0.441393132858 -1597.00052568186 0.025978313546 -1597.63729840749 -0.636772725637 -1597.62695072853 0.010347678962 -1597.71583990870 -0.088889180169 -1597.73259354726 -0.016753638559 -1597.73498722177 -0.002393674510 -1597.73577412272 -0.000786900951 -1597.73583754017 -0.000063417450 -1597.73584360309 -0.000006062915 -1597.73584469086 -0.000001087777 -1597.73584581828 -0.000001127421 -1597.73584602519 -0.000000206907 -1597.73584611962 -0.000000094428 -1597.73584613754 -0.000000017917 -1597.73584613848 -0.000000000945 -1597.73584613861 -0.000000000128 -1597.73584613863 -0.000000000020 -1597.73584614 28 1.590810103557e+03 -8.927084597391e+03 3.145305000773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 402653184 MDV= 402434507 LenX= 402434507 LenY= 402327790 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652384 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= 680000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 7.23D+03 8.05D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 7.31D+03 1.22D+01. 141 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 2.40D+01 4.21D-01. 141 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 1.81D-02 9.15D-03. 116 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 3.01D-06 1.36D-04. 25 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 3.83D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.95D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 708 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.178 4.576 311.394 28.438 15.708 192.475 1727.477 72.415 782.684 377.950 81.651 587.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11033.300S 2018-03-20T16:02:52.000+01:00 -88.25776 -18.78725 -18.76583 -18.76549 -14.10928 -14.08543 -14.08136 -10.00242 -9.96163 -9.95846 -9.94300 -9.94245 -9.93711 -9.93459 -9.93027 -9.92925 -9.92868 -9.92840 -9.92664 -9.92413 -9.92241 -9.91868 -9.91482 -9.91433 -9.91255 -9.91228 -9.91164 -9.90991 -7.85133 -5.87203 -5.86994 -5.86609 -1.01474 -0.97832 -0.94963 -0.86880 -0.82713 -0.80828 -0.79304 -0.78322 -0.73392 -0.73015 -0.71234 -0.70238 -0.69260 -0.68141 -0.67915 -0.66070 -0.62622 -0.60587 -0.57576 -0.57517 -0.56442 -0.55768 -0.54851 -0.54424 -0.53884 -0.50685 -0.48703 -0.47798 -0.47001 -0.44700 -0.44258 -0.43763 -0.43015 -0.42753 -0.42422 -0.41571 -0.40785 -0.40296 -0.40113 -0.39410 -0.39280 -0.39000 -0.38978 -0.38697 -0.38575 -0.37729 -0.36404 -0.35819 -0.34496 -0.34087 -0.33762 -0.33557 -0.33012 -0.32635 -0.32374 -0.31736 -0.31329 -0.30864 -0.28792 -0.27146 -0.25244 -0.25224 -0.24905 -0.24461 -0.24212 -0.23995 -0.23407 -0.23201 -0.22746 -0.19907 -0.17236 -0.15651 -0.11875 -0.07620 -0.07120 -0.06250 -0.05530 -0.04935 -0.03981 -0.02805 -0.00537 0.00247 0.00975 0.03668 0.06484 0.07217 0.07691 0.08204 0.09034 0.09259 0.09729 0.10580 0.10802 0.11896 0.12229 0.12709 0.12882 0.13570 0.13874 0.13989 0.14245 0.14447 0.14903 0.15546 0.15795 0.16430 0.16861 0.16888 0.17846 0.18488 0.19183 0.20273 0.20432 0.20874 0.21456 0.21834 0.22106 0.23120 0.23381 0.24600 0.25026 0.25242 0.25702 0.26734 0.26876 0.27150 0.28062 0.28605 0.28794 0.29625 0.30652 0.31152 0.31205 0.32197 0.32368 0.32537 0.32936 0.33304 0.34154 0.34526 0.34632 0.34878 0.35260 0.35891 0.36495 0.36655 0.37047 0.37308 0.37788 0.37981 0.38256 0.38689 0.39048 0.39151 0.39558 0.40196 0.40410 0.40726 0.41194 0.41443 0.41695 0.42596 0.42789 0.43351 0.44097 0.44642 0.45424 0.45649 0.46326 0.46779 0.47501 0.48146 0.48513 0.49617 0.50014 0.51172 0.51656 0.52718 0.53213 0.54780 0.56272 0.56768 0.57926 0.59394 0.60007 0.60177 0.60756 0.60933 0.61454 0.61994 0.62497 0.62750 0.63862 0.64412 0.65518 0.66405 0.66956 0.67339 0.67940 0.69038 0.69167 0.70585 0.71944 0.72194 0.73369 0.74120 0.75465 0.76798 0.78473 0.79564 0.80644 0.81342 0.83096 0.85566 0.86691 0.86890 0.87961 0.89126 0.89222 0.90804 0.91665 0.93077 0.93826 0.94556 0.95571 0.96624 0.97542 0.97964 0.98452 0.99661 0.99865 1.00827 1.04312 1.04566 1.07109 1.07717 1.08280 1.09640 1.10418 1.10977 1.11800 1.14208 1.17005 1.17802 1.18221 1.20405 1.22365 1.24426 1.25900 1.26719 1.28182 1.33371 1.34622 1.36373 1.39487 1.43400 1.46923 1.47899 1.50004 1.54984 1.61132 1.71952 5.09602 5.10175 5.15890 7.36661 22.25654 22.27148 22.40846 22.48482 22.51579 22.54091 22.55056 22.55367 22.56169 22.58980 22.59641 22.63457 22.63597 22.65120 22.66735 22.68094 22.68487 22.70284 22.76279 22.77155 22.77348 31.34433 31.44921 31.48530 41.41038 41.43791 41.51140 191.60225 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 42 43 44 45 46 47 S O O O N N N C C 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 H H H 0.859260 -0.540870 -0.551409 -0.239309 -0.308332 -0.344061 -0.081040 -0.126347 0.228385 0.351469 -0.059862 -0.174783 -0.250368 0.452740 0.366793 -0.378961 -0.370979 -0.392418 -0.378189 -0.798915 -0.363433 -0.376035 -0.253450 -0.220548 -0.235201 -0.244172 -0.227235 -0.237984 0.283886 0.372508 0.268664 0.293891 0.241671 0.243991 0.321424 0.255474 0.229597 0.229748 0.244042 0.259390 0.252009 0.238056 0.234810 0.233786 0.230128 0.231142 0.231039 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 26 27 28 S O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.859260 -0.540870 -0.551409 -0.239309 -0.024445 0.028447 -0.081040 -0.126347 0.228385 0.351469 -0.059862 0.093881 0.043523 0.452740 0.366793 -0.137290 -0.126988 -0.070994 -0.122715 -0.095527 -0.104042 -0.124026 -0.015394 0.014262 -0.001415 -0.014045 0.003907 -0.006946 0.00000 1.21379525e+00 2.77041190e+00 -1.47440463e+00 6.27178231e+02 4.57608475e+00 3.11394381e+02 2.84375548e+01 1.57075420e+01 1.92475148e+02 -32.1698 -6.1059 -4.2364 0.0004 0.0008 0.0009 2.6999 5.5654 12.5083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.0955 4.8884 12.3029 19.6409 34.1795 46.6678 53.7876 57.0742 67.0252 86.0092 90.4360 96.2087 118.4140 125.5149 139.9636 173.3633 189.4207 209.9300 228.1879 231.6838 245.9723 265.1626 270.8936 298.2438 314.1431 336.5650 362.1250 367.3454 401.9910 404.5282 405.4636 407.4114 422.8403 439.7161 475.5225 506.0962 527.8451 554.0482 579.3270 587.4427 611.0625 614.9067 621.6065 675.3735 687.7744 696.5429 707.1351 710.8661 717.0596 769.9536 774.4444 775.8210 781.8704 817.5465 835.7223 847.1721 847.9714 866.5350 872.2438 901.8435 923.9874 950.8709 956.9575 974.1187 976.9451 983.5293 987.4764 987.8509 988.8074 992.1425 994.6805 997.9854 1007.3787 1026.3152 1031.8053 1038.5707 1048.0847 1048.7090 1084.2709 1089.3492 1117.8846 1122.2524 1175.0383 1175.9414 1178.4045 1184.4945 1197.2923 1203.9648 1206.7931 1218.6771 1286.7026 1296.4035 1322.7903 1333.4811 1340.1558 1373.6850 1375.1531 1378.7421 1390.9274 1399.0414 1401.7964 1431.3733 1433.9290 1466.9945 1470.4699 1471.4097 1473.4613 1488.3812 1503.4475 1541.2339 1579.3051 1582.4725 1589.9575 1594.3468 1606.7893 1609.0759 2980.4906 3062.9677 3090.2689 3092.2714 3102.1187 3128.2593 3129.6896 3133.8250 3135.5667 3138.8353 3140.6476 3151.2102 3152.6765 3158.4854 3164.2635 3166.9879 3167.7008 3180.3897 3256.5507 1.0126 5.9347 5.6491 4.1800 6.6474 6.9539 5.1477 4.2224 4.4347 7.4189 6.1661 5.0939 9.9289 5.7848 7.4234 6.2257 5.4606 6.4148 5.6039 7.4727 8.2797 5.9819 5.0223 4.6253 6.7802 7.8417 8.2864 3.3323 2.8814 3.4784 2.9085 4.8738 8.1045 5.2637 4.4030 3.1122 4.5147 6.2511 5.9032 6.3883 6.4225 6.3629 6.9540 5.9144 4.4080 1.7693 3.3103 1.7791 4.7114 2.3321 5.9592 1.9843 7.5423 1.3528 1.6182 1.2509 1.2495 1.7063 2.3946 3.8994 1.4398 1.4150 1.3213 1.4562 1.3993 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