Gaussian 09 GINC-KIMIK2028 CBGUSER 000226244 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22310.inp" -scrdir="/scratch/" chk=000226244.chk nprocshared=4 mem=7500MB #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 000226244 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 16 16 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 3 33 9 23 4 5 6 7 8 10 12 11 13 9 14 15 25 26 27 17 28 18 29 19 30 20 31 16 32 16 34 35 21 36 22 37 21 38 22 39 40 41 24 42 43 44 45 46 1.4641 0.9717 1.4216 1.421 1.5666 1.4917 1.5654 1.3586 1.361 1.3949 1.3947 1.3595 1.3594 1.4935 1.3949 1.395 1.0836 1.1002 1.0932 1.3949 1.0839 1.3948 1.0837 1.3949 1.087 1.395 1.082 1.395 1.0868 1.3948 1.0862 1.086 1.3947 1.0861 1.3949 1.0862 1.3949 1.086 1.3949 1.0862 1.086 1.086 1.514 1.0957 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 3 9 1 1 1 4 4 5 3 3 7 3 3 10 3 3 11 4 4 9 4 4 15 2 2 2 7 7 26 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 8 8 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 2 2 2 24 24 42 23 23 23 44 44 45 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 23 4 5 6 5 6 6 7 8 8 10 12 12 11 13 13 9 14 14 15 25 25 7 26 27 26 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 24 42 43 42 43 43 44 45 46 45 46 46 110.0072 111.5244 105.687 107.0663 103.2045 115.2826 110.5081 113.9399 118.3271 116.3359 125.337 119.9985 119.9959 120.0056 117.3132 117.3048 125.382 123.6059 117.3611 119.033 117.3052 124.5579 118.098 109.3203 107.0116 113.9969 107.4525 115.6799 102.615 119.9999 123.8404 116.1598 117.3181 124.7516 117.9092 119.9945 121.3068 118.6909 117.3071 124.5686 118.1034 119.9955 120.9218 119.0825 119.9994 120.0182 119.9804 120.0017 120.0131 119.9851 119.9945 120.0575 119.948 119.9906 120.0375 119.9707 119.9999 120.0143 119.9854 119.9962 120.0277 119.9748 120.0056 119.9952 119.9991 120.0059 119.9931 120.0007 109.0054 109.7735 109.8547 109.6528 109.6342 108.9088 110.9555 110.5777 110.612 108.8456 108.8446 106.8924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 33 33 33 23 23 23 9 9 9 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 4 4 4 14 14 14 4 4 9 9 4 4 25 25 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 2 2 2 42 42 42 43 43 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 4 5 6 7 26 27 24 42 43 7 8 7 8 7 8 10 12 10 12 10 12 11 13 11 13 11 13 9 14 9 14 15 25 15 25 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 2 26 27 2 26 27 16 32 16 32 16 34 16 34 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 15 35 15 35 14 35 14 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 44 45 46 44 45 46 44 45 46 -128.0698 -4.6852 115.8474 -179.9982 63.9222 -48.796 -179.9935 -59.873 59.8593 -31.9802 148.0167 -149.9998 29.9971 79.0198 -100.9833 113.4342 -66.5422 -129.3205 50.7031 -0.0027 -179.979 -25.7215 154.2956 -138.3205 41.6965 89.9997 -89.9833 -0.0131 -179.9948 179.9903 0.0087 -179.9976 2.3203 -0.001 -177.6831 -179.9839 0.0268 -0.0076 -179.9968 179.9839 1.019 0.0076 -178.9573 -179.983 -1.6949 -0.0016 178.2865 179.9851 1.685 0.0037 -178.2964 90.013 -154.1886 -40.2851 -90.0056 25.7928 139.6962 -0.0112 -179.841 -179.9938 0.1765 -0.0041 -179.4879 177.832 -1.6518 0.0076 179.9928 179.9976 -0.0171 -0.0003 179.601 -178.4087 1.1926 -0.0076 -179.7681 178.9843 -0.7763 -0.0039 -179.5986 178.4093 -1.1854 0.0066 179.9172 179.8395 -0.2499 0.0012 -179.9093 179.4852 -0.4253 -0.0076 179.9428 -179.9928 -0.0425 0.0 179.8155 -179.6016 0.214 0.0076 -179.9428 179.7682 -0.1821 0.0022 -179.8133 179.5972 -0.2184 179.9869 -59.1325 59.0845 59.7919 -179.3275 -61.1105 -59.73 61.1506 179.3676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15954 LenP2D= 50434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.72D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00430 0.00590 0.00725 0.00783 0.01247 0.01390 0.01434 0.01737 0.01767 0.02031 0.02120 0.02153 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02164 0.02167 0.02169 0.02231 0.02256 0.02305 0.02357 0.02387 0.02431 0.02489 0.02532 0.03363 0.05439 0.05582 0.05725 0.05790 0.06804 0.07073 0.07571 0.07798 0.09673 0.11255 0.11322 0.11761 0.13630 0.14300 0.14812 0.15577 0.15867 0.15961 0.15986 0.15997 0.15999 0.16000 0.16001 0.16002 0.16005 0.16009 0.16012 0.16035 0.16084 0.16095 0.16156 0.19115 0.21452 0.21745 0.21919 0.21997 0.22001 0.22030 0.22057 0.22598 0.22871 0.23067 0.23764 0.23916 0.24033 0.26055 0.27143 0.29178 0.29905 0.30754 0.31103 0.32023 0.32423 0.33582 0.34049 0.34158 0.34242 0.34251 0.34425 0.34645 0.34976 0.35186 0.35209 0.35258 0.35262 0.35265 0.35273 0.35277 0.35280 0.35283 0.35463 0.35617 0.35755 0.35886 0.36207 0.39421 0.41718 0.42311 0.42361 0.42584 0.42634 0.43424 0.43846 0.45502 0.46057 0.46250 0.46421 0.46497 0.46563 0.46615 0.47067 0.47702 0.50340 0.51703 0.51860 0.52602 0.55527 1.13106 RFO step: Lambda=-1.27308786D-07. 1 2 3 0.00168657 0.00000163 0.00000000 0.00000090 0.00000002 0.00000002 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 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 A80 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 D113 D114 2.78460 1.92110 2.81818 2.79877 2.94997 2.92891 2.93271 2.71771 2.67641 2.67813 2.67676 2.67793 2.67920 2.86788 2.67778 2.66896 2.06576 2.09257 2.09316 2.67028 2.06910 2.66891 2.06919 2.67035 2.06486 2.67215 2.07245 2.66694 2.07292 2.66296 2.07054 2.06991 2.67202 2.07138 2.67448 2.07175 2.67201 2.07159 2.67168 2.07154 2.07135 2.07107 2.88706 2.09740 2.09930 2.08851 2.08645 2.08499 1.89136 1.96128 1.89100 1.83257 1.92189 1.95899 1.95482 1.90063 2.12802 2.09492 2.05865 2.12771 2.08201 2.07323 2.07545 2.13325 2.07349 2.16683 2.08106 2.03523 2.13125 2.07586 2.07607 1.91975 1.88497 1.88892 1.91909 1.95050 1.89914 2.10612 2.09571 2.08125 2.10530 2.06401 2.11388 2.10493 2.06140 2.11672 2.10615 2.08802 2.08886 2.12845 2.07106 2.08367 2.09191 2.08927 2.10199 2.07499 2.09977 2.10841 2.09917 2.08788 2.09611 2.09964 2.09046 2.09307 2.10063 2.08777 2.09478 2.09771 2.08983 2.09565 2.08228 2.09944 2.10144 2.08403 2.10006 2.09909 1.87982 1.89493 1.90206 1.94300 1.94715 1.89584 1.92199 1.93365 1.93062 1.89070 1.89415 1.89167 0.87282 2.96918 -1.27058 -3.00350 1.18517 -0.86812 3.14025 -1.03697 1.02519 -1.08962 1.99020 -3.10511 -0.02529 1.03368 -2.16969 2.77407 -0.39159 -1.45850 1.65903 0.71617 -2.44948 -0.50315 2.68699 -2.60861 0.58153 1.49746 -1.59558 -0.07738 3.07742 3.12475 -0.00362 -3.08651 0.05461 -0.00427 3.13685 3.11508 -0.04189 -0.00257 3.12365 -3.11939 0.04025 -0.00110 -3.12465 -3.10480 0.03741 -0.01008 3.13213 3.10462 -0.05541 0.01153 3.13468 1.17279 -3.03670 -0.92573 -1.98170 0.09199 2.20296 0.00962 -3.12943 -3.11974 0.02440 0.00644 -3.14020 -3.13469 0.00186 0.00266 3.13720 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-0.00074 -0.00090 -0.00084 -0.00087 0.00013 0.00001 0.00025 0.00014 0.00003 0.00011 0.00007 0.00015 0.00005 0.00000 0.00005 0.00000 0.00009 0.00001 0.00013 0.00005 0.00000 0.00000 0.00016 0.00016 0.00000 0.00004 -0.00006 -0.00002 -0.00009 0.00001 0.00002 0.00013 0.00001 -0.00009 -0.00006 -0.00017 -0.00004 0.00001 0.00001 0.00006 0.00002 -0.00004 0.00010 0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00006 -0.00001 -0.00010 -0.00005 0.00028 0.00022 0.00027 0.00027 0.00021 0.00026 0.00019 0.00013 0.00018 0.00009 -0.00008 -0.00029 -0.00009 0.00012 -0.00016 -0.00010 0.00000 0.00006 -0.00002 0.00009 0.00003 0.00005 0.00010 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00038 0.00013 -0.00003 -0.00015 0.00014 -0.00002 -0.00017 0.00023 0.00001 0.00005 -0.00006 0.00002 -0.00007 0.00005 0.00018 -0.00006 -0.00013 0.00009 0.00002 -0.00011 0.00005 -0.00007 0.00002 0.00003 0.00009 0.00008 -0.00003 -0.00012 -0.00004 -0.00003 -0.00013 0.00016 0.00006 -0.00010 0.00004 -0.00005 -0.00012 0.00017 0.00009 -0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00006 0.00006 0.00003 -0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00006 -0.00004 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00065 0.00053 0.00079 0.00110 0.00107 0.00102 0.00067 0.00066 0.00064 -0.00003 -0.00021 0.00018 0.00000 0.00001 -0.00017 -0.00182 -0.00196 -0.00195 -0.00209 -0.00201 -0.00215 -0.00014 0.00006 -0.00009 0.00012 -0.00012 0.00009 -0.00052 -0.00032 -0.00035 -0.00015 0.00020 0.00019 0.00003 0.00002 -0.00024 -0.00039 -0.00010 -0.00025 0.00024 0.00022 0.00010 0.00009 -0.00006 -0.00005 -0.00026 -0.00024 0.00005 0.00009 0.00024 0.00029 -0.00066 -0.00055 -0.00070 -0.00086 -0.00075 -0.00091 0.00016 0.00012 0.00035 0.00031 0.00008 0.00009 0.00009 0.00010 0.00000 -0.00004 0.00016 0.00012 0.00010 0.00001 0.00008 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00007 0.00000 -0.00011 -0.00004 -0.00004 0.00002 -0.00001 0.00006 -0.00007 -0.00014 -0.00008 -0.00015 0.00009 0.00012 0.00013 0.00016 0.00008 0.00005 0.00017 0.00014 -0.00008 -0.00011 -0.00006 -0.00010 -0.00010 -0.00007 -0.00017 -0.00014 0.00037 0.00034 0.00036 0.00034 0.00031 0.00033 0.00033 0.00030 0.00032 2.78469 1.92102 2.81789 2.79867 2.95009 2.92875 2.93260 2.71771 2.67646 2.67811 2.67686 2.67796 2.67925 2.86798 2.67777 2.66894 2.06576 2.09258 2.09314 2.67029 2.06909 2.66889 2.06920 2.67032 2.06487 2.67215 2.07247 2.66694 2.07291 2.66295 2.07054 2.06991 2.67202 2.07138 2.67448 2.07176 2.67200 2.07160 2.67168 2.07154 2.07134 2.07106 2.88703 2.09742 2.09930 2.08850 2.08645 2.08500 1.89098 1.96141 1.89097 1.83242 1.92203 1.95898 1.95466 1.90086 2.12803 2.09497 2.05859 2.12773 2.08194 2.07327 2.07563 2.13319 2.07336 2.16692 2.08108 2.03512 2.13130 2.07579 2.07609 1.91979 1.88505 1.88900 1.91906 1.95038 1.89910 2.10609 2.09559 2.08141 2.10536 2.06390 2.11393 2.10487 2.06128 2.11689 2.10624 2.08798 2.08882 2.12847 2.07102 2.08369 2.09190 2.08928 2.10200 2.07498 2.09976 2.10843 2.09917 2.08790 2.09609 2.09968 2.09042 2.09308 2.10065 2.08772 2.09482 2.09770 2.08978 2.09571 2.08231 2.09942 2.10144 2.08398 2.10006 2.09914 1.87977 1.89499 1.90203 1.94299 1.94721 1.89582 1.92195 1.93366 1.93063 1.89068 1.89417 1.89167 0.87347 2.96971 -1.26979 -3.00241 1.18624 -0.86709 3.14092 -1.03631 1.02583 -1.08965 1.98999 -3.10493 -0.02529 1.03369 -2.16986 2.77225 -0.39354 -1.46045 1.65694 0.71416 -2.45163 -0.50330 2.68706 -2.60870 0.58166 1.49734 -1.59549 -0.07791 3.07711 3.12440 -0.00377 -3.08631 0.05481 -0.00424 3.13688 3.11484 -0.04228 -0.00266 3.12340 -3.11915 0.04047 -0.00100 -3.12456 -3.10486 0.03736 -0.01034 3.13188 3.10466 -0.05532 0.01177 3.13497 1.17213 -3.03725 -0.92643 -1.98256 0.09124 2.20206 0.00977 -3.12931 -3.11940 0.02471 0.00652 -3.14011 -3.13460 0.00196 0.00266 3.13716 -3.12353 0.01097 0.00315 3.13856 -3.13909 -0.00368 0.00470 -3.13590 3.12768 -0.01292 -0.00601 3.13537 -3.12920 0.01217 -0.00756 3.13975 3.13150 -0.00437 -0.00059 3.13525 -3.13711 -0.00127 0.00104 3.13602 -3.13343 0.00155 0.00278 -3.14083 -3.13262 0.00695 -0.00468 -3.13966 3.13591 0.00093 -0.00137 -3.14094 3.14045 0.00087 3.13100 -1.06089 1.03731 1.05549 -3.13641 -1.03821 -1.06558 1.02571 3.12391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.007870 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955978e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 3 33 9 23 4 5 6 7 8 10 12 11 13 9 14 15 25 26 27 17 28 18 29 19 30 20 31 16 32 16 34 35 21 36 22 37 21 38 22 39 40 41 24 42 43 44 45 46 1.4735 1.0166 1.4913 1.481 1.5611 1.5499 1.5519 1.4381 1.4163 1.4172 1.4165 1.4171 1.4178 1.5176 1.417 1.4124 1.0932 1.1073 1.1077 1.4131 1.0949 1.4123 1.095 1.4131 1.0927 1.414 1.0967 1.4113 1.0969 1.4092 1.0957 1.0953 1.414 1.0961 1.4153 1.0963 1.414 1.0962 1.4138 1.0962 1.0961 1.096 1.5278 1.1099 1.1109 1.1052 1.1041 1.1033 -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 A80 3 9 1 1 1 4 4 5 3 3 7 3 3 10 3 3 11 4 4 9 4 4 15 2 2 2 7 7 26 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 8 8 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 2 2 2 24 24 42 23 23 23 44 44 45 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 23 4 5 6 5 6 6 7 8 8 10 12 12 11 13 13 9 14 14 15 25 25 7 26 27 26 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 24 42 43 42 43 43 44 45 46 45 46 46 108.3669 112.3729 108.3463 104.9987 110.1164 112.242 112.0031 108.898 121.9268 120.0302 117.952 121.9086 119.2903 118.7871 118.9146 122.226 118.8023 124.15 119.2359 116.6101 122.1119 118.9379 118.9502 109.9938 108.0007 108.227 109.9557 111.7554 108.8128 120.6718 120.0755 119.2469 120.6246 118.2588 121.1166 120.6035 118.1093 121.279 120.6737 119.6348 119.6831 121.9515 118.663 119.3853 119.8578 119.7062 120.4354 118.8883 120.308 120.8029 120.2736 119.6268 120.0984 120.3005 119.7747 119.9239 120.3574 119.6204 120.0223 120.1897 119.7385 120.0718 119.306 120.2893 120.4036 119.4062 120.3246 120.2691 107.7059 108.5716 108.9802 111.3256 111.5634 108.6237 110.1217 110.7899 110.6163 108.329 108.5266 108.3845 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 33 33 33 23 23 23 9 9 9 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 4 4 4 14 14 14 4 4 9 9 4 4 25 25 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 2 2 2 42 42 42 43 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 4 5 6 7 26 27 24 42 43 7 8 7 8 7 8 10 12 10 12 10 12 11 13 11 13 11 13 9 14 9 14 15 25 15 25 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 2 26 27 2 26 27 16 32 16 32 16 34 16 34 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 15 35 15 35 14 35 14 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 44 45 46 44 45 46 44 45 50.0089 170.1216 -72.799 -172.088 67.9053 -49.7394 179.9233 -59.4137 58.739 -62.4304 114.0302 -177.9098 -1.4493 59.2253 -124.3142 158.9424 -22.4364 -83.5657 95.0555 41.0336 -140.3451 -28.8286 153.9533 -149.4624 33.3195 85.7979 -91.4203 -4.4338 176.3234 179.0352 -0.2077 -176.844 3.1292 -0.2446 179.7285 178.4809 -2.4002 -0.1471 178.9719 -178.7276 2.3061 -0.0631 -179.0293 -177.8922 2.1432 -0.5777 179.4577 177.8815 -3.1747 0.6604 179.6041 67.1959 -173.9902 -53.0404 -113.5431 5.2708 126.2206 0.551 -179.3029 -178.7481 1.398 0.3687 -179.9202 -179.6044 0.1066 0.1521 179.748 -178.9741 0.6219 0.1751 179.8261 -179.8613 -0.2103 0.27 -179.6719 179.2031 -0.7388 -0.3404 179.6431 -179.2836 0.6998 -0.4306 179.8931 179.4222 -0.254 -0.0297 179.6449 -179.7386 -0.064 0.0542 179.6735 -179.5398 0.0795 0.1547 -179.9594 -179.4958 0.3902 -0.2637 -179.8825 179.678 0.0591 -0.0726 -179.9586 179.944 0.058 179.3718 -60.804 59.4125 60.4552 -179.7207 -59.5042 -61.0722 58.7519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488198 0.000000 1.464082 3.469157 0.000000 2.416178 3.233602 1.566557 0.000000 2.377078 4.575375 1.491675 2.583642 0.000000 2.375060 4.256994 1.565360 2.573456 2.563286 0.000000 2.711846 2.378318 2.513876 1.358572 3.762425 3.244578 0.000000 3.602291 4.448700 2.489596 1.360985 2.887717 3.422035 2.415959 0.000000 2.433478 1.421594 2.931647 2.514428 4.314468 3.360753 1.493511 3.791692 0.000000 3.408935 5.792278 2.500264 3.715263 1.394863 2.833029 4.930195 3.857589 5.412827 0.000000 2.599441 4.476446 2.500320 3.708928 3.335692 1.359506 4.125992 4.709172 3.752786 3.399689 0.000000 2.988185 4.754820 2.500125 3.076758 1.394739 3.864988 4.159805 3.126052 4.823919 2.415934 4.606938 0.000000 3.600161 5.167895 2.500138 2.908727 3.335376 1.359421 3.610317 3.359483 4.038394 3.399357 2.415889 4.606865 0.000000 4.070886 3.203331 3.791697 2.352312 4.892390 4.486335 1.394893 2.789798 2.489658 6.067407 5.443331 5.095882 4.567056 0.000000 4.711142 4.939237 3.775689 2.353731 4.256592 4.616406 2.789767 1.394969 4.283140 5.233342 5.897765 4.293685 4.371594 2.416041 0.000000 4.898206 4.430745 4.283090 2.716683 5.090796 5.051651 2.416045 2.416005 3.775737 6.192995 6.205638 5.151020 4.888379 1.394979 1.394801 0.000000 4.568574 6.916929 3.782123 4.870695 2.416031 4.225066 6.132526 4.780891 6.681395 1.394932 4.699824 2.789814 4.699638 7.192062 6.080689 7.169941 0.000000 3.967756 5.597653 3.782127 4.831257 4.568071 2.352514 5.161831 5.740936 4.728726 4.359693 1.394829 5.901977 2.789848 6.373844 6.851391 7.125645 5.578118 0.000000 4.263777 6.074639 3.781967 4.403004 2.415858 4.976221 5.532137 4.212795 6.213859 2.789639 5.635055 1.394932 5.635041 6.393736 5.293594 6.291851 2.415934 6.851373 0.000000 4.684849 6.164656 3.782030 4.247992 4.567891 2.352416 4.759717 4.697635 4.958444 4.359474 2.789641 5.901990 1.394959 5.643896 5.591786 6.013351 5.578016 2.416065 6.851442 0.000000 4.914271 7.036874 4.281288 5.149209 2.789613 5.120383 6.383999 4.928454 7.021113 2.415858 5.673166 2.416031 5.673139 7.331966 6.106666 7.212787 1.394739 6.714231 1.394863 6.714281 0.000000 4.830926 6.349431 4.281335 5.048247 5.073055 2.715975 5.427631 5.736114 5.254669 4.767575 2.415819 6.452693 2.416040 6.460396 6.721797 7.042644 5.968886 1.394851 7.384753 1.394897 7.178328 0.000000 3.220224 1.420993 4.451969 4.509376 5.542698 4.962954 3.660510 5.790727 2.349993 6.626954 4.799410 5.804149 5.976016 4.463952 6.329339 5.766981 7.751237 5.761298 7.060653 6.772884 7.940263 6.679138 0.000000 4.053896 2.390073 5.397711 5.504033 6.222770 6.138112 4.764452 6.684582 3.676409 7.347159 5.942459 6.196568 7.245547 5.460767 7.197478 6.661254 8.301607 6.985322 7.302938 8.122897 8.281951 8.008032 1.513950 0.000000 4.009297 5.290074 2.719537 2.167811 2.589145 3.571479 3.409733 1.083559 4.681984 3.282342 4.866515 2.821396 3.427437 3.872501 2.131630 3.384430 4.012545 5.859032 3.645070 4.732042 4.166120 5.803602 6.587758 7.427600 0.000000 3.512609 2.036282 3.943455 3.339560 5.363801 4.155601 2.103934 4.492492 1.100170 6.424292 4.490544 5.882214 4.625368 2.556583 4.721522 3.933185 7.720490 5.250551 7.275602 5.366300 8.089220 5.646566 2.600182 3.973581 5.458974 0.000000 2.205440 2.116590 2.727738 2.818514 4.164326 2.701626 2.200132 4.150351 1.093164 5.052489 2.820371 4.937949 3.490103 3.358934 4.864994 4.549367 6.384225 3.701247 6.293929 4.233864 6.913719 4.322525 2.589552 4.016456 4.890043 1.711930 0.000000 3.705046 6.103430 2.772075 4.042565 2.191908 2.463375 5.173142 4.289182 5.537306 1.083925 2.872218 3.422335 2.871595 6.345323 5.647965 6.544585 2.110436 3.560505 3.871812 3.560012 3.370652 3.858574 6.832964 7.702689 3.777987 6.470559 4.996217 0.000000 2.292933 4.199964 2.741774 4.076081 3.421485 2.168487 4.407089 5.175475 3.813051 3.593222 1.083716 4.515270 3.411157 5.785191 6.390048 6.646332 4.774889 2.129567 5.502317 3.872610 5.610714 3.383201 4.324014 5.289912 5.357217 4.624795 2.918067 3.271842 0.000000 2.928541 4.136436 2.729648 2.879943 2.168518 4.266572 3.715622 3.010239 4.398827 3.409577 5.027090 1.087010 5.035152 4.514878 3.954630 4.615188 3.876525 6.381370 2.140871 6.387797 3.392051 6.963268 5.265890 5.545635 3.025499 5.414247 4.734775 4.342489 4.876403 0.000000 4.043164 5.436635 2.737642 2.665685 3.417523 2.165140 3.500389 2.693393 4.301496 3.589962 3.408384 4.511879 1.081982 4.210743 3.568309 4.239139 4.772307 3.871173 5.499423 2.130392 5.608203 3.383176 6.432769 7.663770 2.701210 4.854796 4.008366 3.268631 4.327174 4.887950 0.000000 4.722432 3.294816 4.675696 3.349595 5.856998 5.266318 2.164455 3.876493 2.704106 7.047711 6.075273 6.045270 5.374987 1.086798 3.394633 2.144974 8.202392 6.929228 7.358927 6.324179 8.337838 7.039626 4.356126 5.327695 4.959009 2.348504 3.646644 7.287933 6.361326 5.389606 5.106598 0.000000 0.971681 3.042671 2.015234 3.120163 2.294327 3.001594 3.554766 4.129842 3.308251 3.248638 3.055474 2.658647 4.274985 4.858598 5.293902 5.594663 4.201137 4.428799 3.763485 5.343676 4.410608 5.405844 3.621243 4.132426 4.368931 4.382666 3.112554 3.703824 2.499650 2.681304 4.715470 5.522413 0.000000 5.674191 5.993669 4.642947 3.344968 4.887206 5.449499 3.875894 2.154446 5.369247 5.727178 6.773760 4.808461 5.064225 3.400185 1.086150 2.153893 6.399434 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0.89867 0.23142 0.17690 0.17385 0.52089 0.19110 0.52537 0.28443 0.52020 0.22843 0.51903 0.21023 0.51706 0.21032 0.51802 0.19202 0.52148 0.20531 0.52085 0.23331 0.49278 0.15373 0.52184 0.24480 0.52093 0.24896 0.52088 0.24524 0.52179 0.24770 0.52058 0.24304 0.52152 0.24759 0.52054 0.24454 0.52077 0.24890 0.52370 0.29913 0.52240 0.29318 0.51379 0.28514 0.51317 0.26573 0.51295 0.26014 -1.7121 -0.4763 -0.3273 1.8070 -132.9493 -132.7096 -131.7805 -4.2289 1.0335 2.1110 -0.4695 -0.2298 0.6993 -4.2289 1.0335 2.1110 -28.6722 -9.8232 23.9748 -34.4151 5.5005 2.5050 5.7909 2.3254 2.1588 18.2775 -4129.5632 -2930.9131 -2297.6133 -99.0117 140.0216 -2.8693 -36.4921 32.2269 69.1788 -1257.9173 -1101.9062 -859.9585 3.5743 42.8992 32.3543 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650359 0.000000 1.473546 3.251050 0.000000 2.460957 3.181816 1.561055 0.000000 2.399100 4.718123 1.549912 2.582784 0.000000 2.480486 3.547109 1.551922 2.580827 2.523647 0.000000 3.102310 2.464729 2.622911 1.438148 3.937725 3.192271 0.000000 3.511319 4.468636 2.579866 1.416293 2.864309 3.700395 2.446143 0.000000 3.216501 1.491319 3.117981 2.611864 4.648820 3.168757 1.517617 3.874324 0.000000 3.722034 5.840095 2.594752 3.390713 1.417206 2.964365 4.742966 3.391862 5.510191 0.000000 2.823983 3.860498 2.557991 3.832710 3.305296 1.417100 4.301318 5.009147 3.874862 3.777759 0.000000 2.681089 5.240933 2.560626 3.458165 1.416482 3.743401 4.764535 3.529771 5.490226 2.438913 4.253955 0.000000 3.775944 4.324195 2.600994 3.000102 3.401725 1.417771 3.403709 3.907795 3.467540 3.350324 2.440122 4.777785 0.000000 4.385676 3.474912 3.910333 2.463096 5.037839 4.531794 1.417019 2.794133 2.497516 5.735948 5.695664 5.773245 4.506003 0.000000 4.695898 5.100116 3.895995 2.475328 4.270433 4.908841 2.842141 1.412353 4.356296 4.697878 6.249741 4.825912 4.901615 2.428796 0.000000 5.059467 4.700506 4.426253 2.866874 5.191724 5.255245 2.473112 2.441764 3.822319 5.737124 6.545979 5.819728 5.160317 1.411285 1.409177 0.000000 4.827128 7.135744 3.892381 4.636939 2.459329 4.330629 6.040320 4.358415 6.884159 1.413051 4.969192 2.820270 4.691924 6.938482 5.554827 6.753258 0.000000 4.216011 4.815076 3.867366 4.992507 4.540363 2.458031 5.296579 6.156136 4.674754 4.710558 1.412327 5.555530 2.819778 6.625953 7.329862 7.539904 5.821798 0.000000 4.077067 6.653617 3.869111 4.687417 2.457899 4.895952 6.058188 4.468677 6.868290 2.818461 5.338051 1.413090 5.797870 6.971017 5.666243 6.826003 2.440458 6.522288 0.000000 4.907180 5.195154 3.898118 4.387076 4.613650 2.460703 4.597937 5.299891 4.343248 4.377699 2.822036 5.968947 1.414040 5.636019 6.220892 6.374042 5.589535 2.442678 6.906570 0.000000 4.976432 7.491360 4.398253 5.178939 2.848824 5.141294 6.610062 4.826553 7.477950 2.451643 5.647588 2.452698 5.770877 7.489960 5.995635 7.248523 1.413974 6.646013 1.413965 6.753868 0.000000 5.089674 5.411861 4.399214 5.223003 5.087004 2.848270 5.425985 6.283925 4.881544 4.971040 2.452471 6.303227 2.451312 6.606035 7.324236 7.471849 6.103697 1.415271 7.228772 1.413792 7.150826 0.000000 3.574004 1.481044 4.287152 4.510889 5.725637 4.166186 3.795267 5.863909 2.469604 6.789460 4.014053 6.253941 4.921515 4.771972 6.537937 6.080008 8.090306 4.649408 7.645165 5.452885 8.471364 5.335922 0.000000 3.872265 2.429787 4.981124 5.399642 6.225337 5.084251 4.887166 6.675373 3.788267 7.429562 4.704003 6.439959 6.083481 5.849912 7.409738 7.055169 8.607577 5.422599 7.767604 6.656032 8.762973 6.367662 1.527765 0.000000 3.734305 5.232121 2.755608 2.167746 2.407013 3.920589 3.438110 1.093154 4.770440 2.729915 5.158129 2.930155 4.202510 3.887217 2.164346 3.425247 3.450193 6.322609 3.613070 5.571985 3.841326 6.503346 6.578921 7.277320 0.000000 4.273557 2.114448 4.202994 3.502759 5.717045 4.192355 2.162514 4.604463 1.107341 6.533199 4.853588 6.546834 4.281031 2.542525 4.795743 3.952376 7.908371 5.491255 7.920009 4.991878 8.526553 5.557068 2.765246 4.128320 5.592400 0.000000 3.364334 2.117611 3.045351 2.912967 4.551828 2.552864 2.185443 4.240793 1.107654 5.230554 3.145710 5.571661 2.678368 3.282078 4.897646 4.518251 6.639268 3.726376 6.910982 3.341206 7.375941 3.815502 2.624388 4.044804 5.014852 1.801158 0.000000 4.141259 5.883353 2.809768 3.442832 2.182336 2.686361 4.631305 3.557575 5.319268 1.094919 3.610144 3.435567 2.618917 5.597691 4.761175 5.669520 2.169650 4.305417 3.913209 3.518074 3.437546 4.274305 6.762896 7.591739 3.111484 6.276944 4.884152 0.000000 2.433829 3.799723 2.714963 4.130849 3.326436 2.162504 4.651081 5.293077 4.211038 4.065997 1.094967 3.928170 3.424474 6.067695 6.576192 6.911737 5.127079 2.189058 5.015587 3.916863 5.539348 3.451224 3.887017 4.220500 5.381503 5.219334 3.694388 4.179168 0.000000 2.259680 4.738540 2.717798 3.526977 2.158433 4.032265 4.635924 3.764342 5.245838 3.420124 4.425187 1.092678 5.215061 5.634294 4.962075 5.791465 3.912698 5.802049 2.189550 6.427560 3.449990 6.680946 5.736665 5.732298 3.402868 6.266381 5.478526 4.327361 3.910111 0.000000 4.148725 4.605474 2.811413 2.667332 3.523860 2.179557 3.074487 3.285969 3.528304 3.366927 3.435470 4.907876 1.096692 3.922279 4.097220 4.376462 4.669581 3.916418 5.879187 2.176725 5.788805 3.442127 5.428720 6.649347 3.651895 4.236693 2.968513 2.583761 4.329331 5.390464 0.000000 5.113889 3.631169 4.787479 3.451964 6.030234 5.241831 2.168494 3.891032 2.652565 6.750373 6.289643 6.763194 5.153974 1.096940 3.422411 2.171231 7.990803 7.106779 8.003197 6.123960 8.556946 7.038882 4.733766 5.858733 4.984108 2.219628 3.491788 6.553791 6.669484 6.545382 4.634993 0.000000 1.016601 1.651380 2.036877 2.551696 3.291842 2.764188 2.678375 3.774520 2.460979 4.551848 3.079313 3.654483 3.923786 3.937585 4.760800 4.833664 5.742726 4.351362 5.059884 4.986657 5.959438 5.167073 2.650170 3.061251 4.251083 3.444187 2.775793 4.819473 2.778563 3.143522 4.279911 4.494763 0.000000 5.573158 6.163972 4.753992 3.458665 4.844583 5.803009 3.937721 2.174622 5.451897 5.105824 7.153614 5.260785 5.749736 3.428606 1.095681 2.179583 5.728182 8.234504 5.869994 7.049789 6.088267 8.196258 7.613466 8.434237 2.484467 5.866663 5.974269 5.226652 7.466750 5.477372 4.886117 4.336441 5.734521 0.000000 6.114389 5.562997 5.521416 3.962189 6.250660 6.321164 3.461107 3.440409 4.677213 6.744327 7.611072 6.827277 6.140311 2.179847 2.183211 1.095347 7.696069 8.565093 7.771598 7.289086 8.172198 8.429468 6.897180 7.867532 4.335901 4.601990 5.409794 6.654421 7.988691 6.779230 5.301169 2.502323 5.840126 2.525127 0.000000 5.814400 8.014843 4.767934 5.427455 3.447825 4.980879 6.787471 5.080333 7.635001 2.174759 5.608377 3.916354 5.088953 7.624485 6.170626 7.377518 1.096125 6.264235 3.436745 5.806072 2.180668 6.360043 8.936867 9.536963 4.181257 8.624173 7.302739 2.489890 5.891829 5.008696 5.012832 8.666602 6.695931 6.253677 8.270274 0.000000 4.837594 5.407145 4.733261 5.949035 5.325909 3.447970 6.225488 7.138279 5.476621 5.539094 2.175868 6.180776 3.916070 7.575476 8.339292 8.537819 6.535697 1.096323 7.085050 3.437491 7.250992 2.180124 4.992759 5.546075 7.272640 6.252160 4.562526 5.227047 2.522652 6.355773 5.012727 8.008990 4.958578 9.250618 9.566934 6.973389 0.000000 4.682222 7.239658 4.734961 5.504438 3.446646 5.840697 6.816194 5.247783 7.610387 3.914664 6.184376 2.174816 6.824486 7.677210 6.347788 7.495374 3.436345 7.393797 1.096236 7.939924 2.179934 8.197087 8.210706 8.153592 4.418811 8.643983 7.739798 5.009403 5.720252 2.522332 6.918331 8.687104 5.631209 6.482542 8.394521 4.346821 7.873187 0.000000 5.881628 5.995257 4.776034 5.025116 5.436925 3.449993 5.138297 5.785289 4.961233 5.031696 3.918227 6.832293 2.176926 5.976586 6.538971 6.630560 6.167300 3.438633 7.707013 1.096212 7.428606 2.180291 6.269285 7.562916 6.081762 5.449714 3.990709 4.047421 5.013008 7.348078 2.500920 6.397014 5.924546 7.301428 7.446616 6.232027 4.347069 8.769543 0.000000 6.033265 8.571680 5.494332 6.237847 3.944928 6.202262 7.673116 5.783369 8.570289 3.445735 6.653415 3.447276 6.781006 8.501104 6.864279 8.169726 2.182701 7.584722 2.183915 7.699658 1.096109 8.071567 9.543480 9.784474 4.748434 9.614190 8.466865 4.341933 6.521919 4.360701 6.778802 9.578827 7.023751 6.830922 9.045165 2.516507 8.135085 2.517183 8.327935 0.000000 6.150122 6.326557 5.495084 6.287653 6.141113 3.944229 6.415916 7.330603 5.783247 5.930640 3.446409 7.345473 3.445515 7.539421 8.326876 8.426214 6.979505 2.184125 8.214243 2.182199 8.060965 1.095961 6.087201 7.106735 7.548625 6.348839 4.686668 5.182320 4.360649 7.738169 4.347896 7.896015 6.192466 9.186746 9.345497 7.128254 2.515531 9.179096 2.515522 8.930929 0.000000 4.562868 2.114814 5.136916 5.113316 6.635769 4.949756 4.133813 6.422610 2.702342 7.645360 4.895136 7.229672 5.477724 4.857284 6.907872 6.236292 8.986297 5.367035 8.634482 5.903387 9.431662 5.855421 1.109898 2.190720 7.246320 2.532895 2.928146 7.527993 4.901616 6.723121 5.889143 4.567634 3.596889 7.991075 6.928283 9.797228 5.716802 9.217876 6.584623 10.514706 6.507897 0.000000 3.603887 2.120807 4.121441 4.594892 5.517603 3.624096 4.051188 6.005769 2.703681 6.433689 3.236956 6.192873 4.324710 5.182752 6.818329 6.475460 7.744746 3.653435 7.544338 4.645441 8.238722 4.351006 1.110899 2.194471 6.637110 3.151199 2.380327 6.305257 3.237359 5.826221 5.002766 5.239482 2.867977 7.896671 7.358470 8.517824 3.948212 8.192830 5.494094 9.305267 5.046736 1.803742 0.000000 4.823413 3.399648 5.894332 6.396214 7.119882 5.798880 5.851498 7.710018 4.624589 8.266674 5.216929 7.356827 6.743364 6.808568 8.457573 8.063887 9.439794 5.702613 8.652008 7.126912 9.618283 6.659714 2.171917 1.105189 8.303259 4.855830 4.729823 8.380020 4.732858 6.673885 7.398920 6.735729 4.069150 9.496186 8.858150 10.337989 5.639628 9.028875 8.015423 10.625736 7.264909 2.535986 2.544038 0.000000 3.254891 2.693062 4.518678 5.190495 5.578967 4.724334 4.977313 6.423343 4.091351 6.815150 4.233372 5.653338 5.899612 6.078268 7.311986 7.167737 7.899205 5.085177 6.919428 6.539609 7.951601 6.192238 2.179572 1.104100 6.877681 4.674626 4.274024 7.091239 3.544534 4.921963 6.523769 6.277630 2.664429 8.292426 8.060533 8.856023 5.164431 7.252174 7.529890 8.938083 6.986899 3.109095 2.538853 1.791073 0.000000 4.276413 2.678702 5.444312 5.639174 6.669379 5.788954 5.032273 6.798867 4.080833 7.951367 5.590558 6.755760 6.776201 5.792700 7.381272 6.940609 9.101621 6.416351 8.076523 7.473295 9.163782 7.316717 2.176798 1.103331 7.450403 4.276509 4.591753 8.180470 5.096134 5.939847 7.211542 5.721387 3.421858 8.367800 7.659386 10.074466 6.605656 8.375801 8.346957 10.172981 8.095640 2.536457 3.109789 1.792677 1.790191 0.000000 0.2759592 0.2142129 0.1741500 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= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15956 LenP2D= 50331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1000.17013615632 -1000.31793344149 -0.147797285169 -1000.54369818558 -0.225764744091 -1000.56472845492 -0.021030269343 -1000.57388280028 -0.009154345355 -1000.57470080039 -0.000818000119 -1000.57474142606 -0.000040625668 -1000.57474707752 -0.000005651457 -1000.57482978963 -0.000082712113 -1000.57483001841 -0.000000228777 -1000.57483014284 -0.000000124433 -1000.57483034808 -0.000000205233 -1000.57483036579 -0.000000017710 -1000.57483036650 -0.000000000716 -1000.57483036656 -0.000000000061 -1000.57483036660 -0.000000000037 -1000.57483037 16 9.973731882643e+02 -6.441836099910e+03 2.388208405788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 983040000 MDV= 163845298 LenX= 163845298 LenY= 163764201 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73573470e-01 -1.87408900e-01 -1.28771720e-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 8 8 6 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 1 1 1 0.000914348 0.002469678 -0.012653724 0.004201007 0.026253462 -0.004792406 0.024461183 -0.021339470 0.002086180 -0.063057763 -0.022858503 -0.057609118 -0.001718588 -0.012182753 0.013053389 0.013766169 0.083423750 -0.005200042 0.035822026 -0.009672672 -0.000644020 -0.004957997 0.019798264 0.036902420 0.019396787 -0.014161760 0.018930176 -0.015258682 -0.004597832 -0.000824412 -0.005954441 -0.035783470 -0.025969112 0.004921760 0.013866551 -0.005356288 -0.011981719 -0.024469394 0.032873742 0.010930271 0.001190750 0.005562842 -0.005479660 0.008825898 0.013697675 0.007509551 0.005832002 0.009064857 -0.009036549 -0.000880548 -0.001912340 -0.000879801 -0.011266424 -0.009738254 0.002680601 0.009402124 -0.003057588 -0.003965928 -0.007115940 0.014461940 -0.012758029 0.006796783 -0.002508652 -0.002011790 -0.014433358 0.002947377 0.005331311 -0.000533707 -0.013123652 -0.000356950 0.005842222 -0.000414228 -0.006638472 -0.000292625 -0.005695266 0.011849946 -0.003094012 0.007809420 -0.011924464 -0.000571224 -0.005174211 0.006763467 -0.006818464 0.002819955 0.003766011 0.007763879 -0.001152842 0.006492463 0.000063135 0.002593175 0.002740955 0.008720648 0.002121174 0.006040004 -0.002300149 -0.002084629 -0.006435274 0.010228189 -0.011309764 -0.002279637 0.003956241 0.005514094 0.003847575 0.002787623 0.004871328 -0.005835896 -0.003016250 -0.000168110 -0.000147239 -0.004983198 -0.004904403 0.000777749 0.006478088 -0.001170358 -0.001320675 -0.002917092 0.006318342 -0.005673327 0.003900044 -0.001194567 -0.001006394 -0.006808145 0.001349504 0.010076719 -0.009234772 0.003181516 -0.006372144 -0.010399304 -0.003108373 0.003282061 -0.003380341 -0.005669166 -0.005471452 0.001912492 -0.002803819 0.004950906 0.003599583 0.002080234 0.083423750 0.014650401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.63736144649 -1000.63738375967 -0.000022313176 -1000.63738361509 0.000000144575 -1000.63738387008 -0.000000254987 -1000.63738389606 -0.000000025985 -1000.63738389994 -0.000000003874 -1000.63738390010 -0.000000000160 -1000.63738390009 0.000000000011 -1000.63738390014 -0.000000000054 -1000.63738390 9 9.954045276643e+02 -6.392835361758e+03 2.364694579911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 983040000 MDV= 163845298 LenX= 163845298 LenY= 163764201 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783130 -18.726972 -9.966085 -9.953215 -9.952992 -9.920614 -9.918776 -9.910634 -9.909197 -9.907958 -9.907102 -9.906569 -9.905744 -9.905095 -9.903688 -9.902765 -9.900597 -9.898130 -9.896654 -9.896302 -9.894669 -9.893400 -9.893123 -9.886997 -0.945904 -0.902685 -0.784599 -0.774188 -0.764225 -0.713427 -0.708486 -0.680266 -0.674467 -0.671308 -0.664585 -0.661080 -0.616867 -0.596626 -0.558918 -0.550680 -0.542067 -0.540088 -0.529149 -0.523487 -0.501741 -0.468270 -0.464306 -0.448092 -0.446827 -0.438243 -0.424868 -0.415752 -0.413658 -0.398893 -0.394045 -0.389084 -0.386572 -0.380127 -0.371863 -0.369675 -0.369602 -0.361722 -0.358701 -0.347810 -0.344083 -0.328346 -0.321666 -0.319583 -0.315593 -0.310952 -0.305304 -0.303752 -0.301706 -0.292937 -0.286939 -0.284993 -0.260313 -0.231404 -0.227335 -0.225783 -0.223495 -0.217846 -0.213042 -0.207727 -0.198106 -0.052357 -0.042170 -0.040829 -0.036495 -0.025541 -0.022664 0.050919 0.076572 0.084822 0.086706 0.093819 0.095473 0.096261 0.106562 0.109510 0.114529 0.127335 0.130042 0.134458 0.136005 0.139034 0.142379 0.144407 0.147832 0.151874 0.154522 0.157814 0.167008 0.170055 0.173283 0.176794 0.180352 0.187014 0.188353 0.190256 0.198386 0.202595 0.213519 0.220117 0.226435 0.231217 0.233215 0.247257 0.256802 0.259877 0.260902 0.263945 0.268601 0.271501 0.273466 0.277438 0.280427 0.288718 0.292041 0.297044 0.299645 0.302924 0.309240 0.318046 0.318904 0.327524 0.329127 0.340904 0.350527 0.352501 0.356625 0.362434 0.364644 0.366960 0.370788 0.372267 0.375815 0.381668 0.385123 0.393160 0.401417 0.405528 0.406140 0.411897 0.413755 0.418583 0.425612 0.433464 0.438111 0.441816 0.446493 0.457765 0.459603 0.475563 0.477979 0.479388 0.485072 0.492394 0.493757 0.509795 0.518227 0.531527 0.547694 0.550895 0.562566 0.570851 0.582147 0.586821 0.596087 0.602310 0.615425 0.621607 0.626160 0.639929 0.643658 0.650771 0.657988 0.669408 0.675816 0.685532 0.686304 0.709175 0.716173 0.731351 0.735832 0.749112 0.780537 0.783067 0.800495 0.851257 0.859658 0.883508 0.891443 0.901782 0.916305 0.923101 0.923444 0.934758 0.938534 0.945709 0.953880 0.969677 0.984085 0.992915 1.006445 1.010189 1.035425 1.040309 1.052886 1.057761 1.069177 1.070793 1.084270 1.093144 1.096684 1.103040 1.122219 1.157368 1.162979 1.176481 1.199675 1.206885 1.213689 1.225045 1.234911 1.266465 1.276050 1.307445 1.312242 1.345158 1.358618 1.384474 1.399503 1.428729 1.440556 1.510580 1.523769 1.545301 1.762849 1.874823 22.299656 22.387852 22.400767 22.500963 22.559176 22.563838 22.565935 22.569207 22.580524 22.595888 22.611053 22.642524 22.658469 22.683460 22.691358 22.698906 22.704715 22.712121 22.765333 22.785687 22.796207 22.803031 41.524197 41.639949 29.118025 29.116487 15.958903 15.959794 15.957104 15.954212 15.954079 15.953815 15.954306 15.955383 15.955460 15.955650 15.956013 15.955905 15.953595 15.954085 15.953449 15.954193 15.955563 15.956144 15.955819 15.953964 15.956526 15.954177 2.449214 2.443978 1.536799 1.500595 1.495886 1.534976 1.602584 1.580762 1.619857 1.621783 1.636638 1.620948 1.651867 1.641153 1.450726 1.439238 1.451113 1.471459 1.504022 1.525643 1.469573 1.156392 1.023836 1.210226 1.372454 1.147996 1.426579 1.219381 1.369706 1.337672 1.349052 1.379964 1.343953 1.244166 1.313713 1.199929 1.315021 1.297884 1.280380 1.223050 1.368293 1.268984 1.137695 1.118459 1.171429 1.191901 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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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85942 0.93621 0.93733 1.07148 1.28643 1.08867 0.27665 0.50610 0.39401 1.13240 0.85939 0.93939 0.92961 1.28361 1.13725 0.98511 0.46331 0.37718 0.21760 1.17444 0.81358 0.72303 0.73008 0.86096 0.87696 0.77851 0.05042 0.05153 0.04100 1.17442 0.81371 0.75249 0.44856 0.87955 0.83533 0.85322 -0.06533 0.04414 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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 O O C 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 H H H -0.488611 -0.324843 -0.100514 0.250669 0.305279 0.359403 0.352283 -0.351227 -0.494858 -0.358197 -0.405401 -0.373290 -0.420369 -0.441878 -0.264596 -0.247968 -0.256033 -0.233691 -0.235066 -0.243636 -0.241290 -0.247726 -0.200604 -0.684442 0.264333 0.218652 0.249970 0.253858 0.280330 0.292268 0.267205 0.231939 0.384820 0.230612 0.230398 0.222475 0.225100 0.222699 0.226247 0.223505 0.226804 0.202125 0.214120 0.210497 0.236237 0.232413 0.00000 8.90214625e-01 -8.90755749e-01 4.78599138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2627 -2.2641 1.2165 3.4243 -128.4251 -134.0749 -132.8791 -7.0628 -3.3295 4.7652 3.3680 -2.2819 -1.0861 -7.0628 -3.3295 4.7652 8.8193 -54.2699 34.5053 -21.1731 -5.5690 15.5236 23.7268 -6.5722 8.9033 20.2090 -4130.6285 -2993.3254 -2317.2109 158.2162 -60.6100 313.4895 -363.1757 -23.3954 -257.9576 -1264.9280 -1073.3508 -811.7265 -121.8847 32.8384 123.9296 0 -1000.6373839 3.847E-9 2.24E-5 2.5040003,-1.696507,-0.8074933,-5.2510514,-2.4754068,3.5428337 C01 [X(C22H22O2)] 0.8902146 -0.8907557 0.4785991 @ 0.000035327 0.000031883 -0.000026118 -0.000040403 -0.000078825 0.000001663 -0.000011865 -0.000087968 -0.000031400 -0.000006912 0.000025513 0.000013509 0.000005681 -0.000026622 0.000028712 0.000037345 0.000077196 -0.000056072 -0.000016945 0.000027293 0.000018414 0.000006179 -0.000002405 0.000018852 0.000023898 -0.000001527 -0.000080381 -0.000011022 -0.000013851 -0.000004981 -0.000007988 -0.000053435 0.000005745 -0.000024015 0.000039906 -0.000029262 -0.000011360 -0.000039029 0.000024067 0.000008368 -0.000008989 -0.000020634 0.000013262 -0.000003710 -0.000006054 -0.000020410 0.000000064 0.000011119 -0.000002593 0.000006275 0.000000326 0.000004397 0.000011366 0.000011594 0.000004307 -0.000018239 0.000011658 0.000000399 0.000015335 -0.000005912 0.000019210 -0.000001970 -0.000006969 -0.000003382 -0.000008188 -0.000009844 -0.000025782 0.000059762 0.000059293 0.000005503 0.000006636 0.000005364 0.000004597 0.000004443 0.000002833 0.000012213 -0.000006272 0.000010129 0.000006177 0.000019409 0.000006859 0.000013139 0.000002411 -0.000010736 -0.000000897 0.000023075 0.000001951 0.000022486 0.000006581 0.000014067 0.000001823 0.000003717 -0.000001028 -0.000007574 -0.000005763 0.000000887 -0.000045638 -0.000012894 0.000054833 -0.000001832 -0.000007602 0.000008199 -0.000003296 0.000003437 0.000001825 -0.000002369 0.000006092 -0.000009305 0.000000369 0.000004934 -0.000004631 -0.000000636 0.000003017 -0.000001681 -0.000003819 0.000003823 -0.000001619 0.000003508 0.000002807 -0.000000490 0.000001298 0.000003078 -0.000006026 0.000008952 -0.000007836 -0.000000661 0.000003645 -0.000005293 -0.000003521 0.000000185 0.000001976 0.000000119 0.000004871 0.000001248 0.000002295 0.000001598 -0.000000858 0.000003012 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000226244 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5877.inp" -scrdir="/scratch/" chk=000226244-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 000226244 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 16 16 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000225 0.000053 0.071352 0.025524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.0988751905 284 664 284 85 85 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 46 46 46 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 0 296.2341999999998 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7.939924 2.179934 8.197087 8.210707 8.153592 4.418811 8.643983 7.739798 5.009402 5.720253 2.522333 6.918331 8.687104 5.631209 6.482542 8.394521 4.346820 7.873186 0.000000 5.881628 5.995258 4.776034 5.025115 5.436925 3.449993 5.138297 5.785289 4.961233 5.031696 3.918227 6.832293 2.176926 5.976587 6.538970 6.630559 6.167299 3.438633 7.707013 1.096212 7.428606 2.180291 6.269286 7.562916 6.081762 5.449714 3.990709 4.047421 5.013008 7.348078 2.500920 6.397014 5.924546 7.301428 7.446615 6.232027 4.347070 8.769543 0.000000 6.033265 8.571680 5.494331 6.237847 3.944928 6.202262 7.673117 5.783369 8.570289 3.445736 6.653416 3.447276 6.781006 8.501104 6.864279 8.169726 2.182701 7.584722 2.183915 7.699658 1.096110 8.071567 9.543481 9.784474 4.748435 9.614190 8.466865 4.341932 6.521920 4.360702 6.778802 9.578827 7.023752 6.830922 9.045165 2.516507 8.135085 2.517183 8.327935 0.000000 6.150123 6.326557 5.495084 6.287652 6.141113 3.944230 6.415916 7.330603 5.783247 5.930640 3.446409 7.345474 3.445515 7.539422 8.326875 8.426214 6.979505 2.184125 8.214243 2.182199 8.060966 1.095962 6.087201 7.106736 7.548626 6.348839 4.686667 5.182320 4.360649 7.738170 4.347896 7.896015 6.192466 9.186746 9.345497 7.128254 2.515532 9.179096 2.515522 8.930930 0.000000 4.562868 2.114813 5.136916 5.113316 6.635769 4.949756 4.133813 6.422610 2.702341 7.645360 4.895135 7.229672 5.477724 4.857284 6.907872 6.236292 8.986296 5.367035 8.634481 5.903387 9.431662 5.855422 1.109898 2.190720 7.246320 2.532895 2.928146 7.527993 4.901615 6.723120 5.889143 4.567634 3.596889 7.991075 6.928284 9.797227 5.716802 9.217876 6.584623 10.514706 6.507897 0.000000 3.603887 2.120807 4.121442 4.594892 5.517602 3.624096 4.051189 6.005770 2.703681 6.433690 3.236956 6.192874 4.324710 5.182752 6.818330 6.475460 7.744746 3.653435 7.544338 4.645441 8.238723 4.351007 1.110899 2.194470 6.637110 3.151199 2.380327 6.305257 3.237359 5.826222 5.002766 5.239482 2.867976 7.896672 7.358470 8.517824 3.948212 8.192830 5.494095 9.305267 5.046736 1.803741 0.000000 4.823413 3.399649 5.894333 6.396215 7.119882 5.798881 5.851499 7.710018 4.624589 8.266674 5.216929 7.356828 6.743364 6.808568 8.457574 8.063887 9.439795 5.702614 8.652009 7.126912 9.618284 6.659714 2.171918 1.105190 8.303259 4.855830 4.729824 8.380020 4.732858 6.673886 7.398920 6.735729 4.069150 9.496186 8.858151 10.337989 5.639628 9.028876 8.015423 10.625737 7.264909 2.535986 2.544038 0.000000 3.254891 2.693061 4.518678 5.190495 5.578966 4.724334 4.977313 6.423343 4.091351 6.815150 4.233372 5.653338 5.899612 6.078268 7.311986 7.167737 7.899205 5.085177 6.919427 6.539609 7.951601 6.192238 2.179572 1.104100 6.877680 4.674625 4.274024 7.091238 3.544534 4.921962 6.523769 6.277630 2.664428 8.292426 8.060533 8.856022 5.164430 7.252174 7.529890 8.938083 6.986900 3.109094 2.538853 1.791074 0.000000 4.276412 2.678701 5.444312 5.639173 6.669378 5.788954 5.032273 6.798867 4.080832 7.951366 5.590557 6.755760 6.776200 5.792699 7.381272 6.940608 9.101621 6.416351 8.076523 7.473294 9.163782 7.316716 2.176798 1.103330 7.450402 4.276508 4.591753 8.180470 5.096133 5.939846 7.211541 5.721387 3.421858 8.367800 7.659386 10.074466 6.605655 8.375801 8.346957 10.172981 8.095640 2.536456 3.109788 1.792678 1.790191 0.000000 C22H22O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,17,19,18,20,16,15,14,10,12,11,13,8,9,7,5,6,4,3,1,2/E:(3,4)(5,6,7,8)(12,13,14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:46OOCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s7;s5;s6;s5;s6;s7;s8;s14s15;s10;s11;s12;s13;s17s19;s18s20;s2;s23;s8;s9;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759592 0.2142129 0.1741500 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= 17766 NPrTT= 90670 LenC2= 15956 LenP2D= 50331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 279 279 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1000.28840485221 -1000.40151940326 -0.113114551056 -1000.59864005914 -0.197120655876 -1000.61342927681 -0.014789217673 -1000.63455881866 -0.021129541849 -1000.63756424569 -0.003005427030 -1000.63762990535 -0.000065659663 -1000.63764685918 -0.000016953822 -1000.63740459910 0.000242260079 -1000.63740503700 -0.000000437901 -1000.63740512394 -0.000000086938 -1000.63740550340 -0.000000379460 -1000.63740553196 -0.000000028563 -1000.63740553431 -0.000000002350 -1000.63740553478 -0.000000000472 -1000.63740553476 0.000000000022 -1000.63740553482 -0.000000000060 -1000.63740553 17 9.954044183096e+02 -6.392835522893e+03 2.364694823858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518592. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.11D+02 6.28D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 9.20D+01 1.15D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.75D-01 5.53D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.11D-04 5.46D-04. 93 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.31D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.51D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.28D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.597 13.985 239.008 10.314 -6.226 211.329 446.874 31.608 417.955 17.623 -15.667 428.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6435.200S 2018-01-12T06:41:42.000+01:00 -18.78313 -18.72699 -9.96609 -9.95322 -9.95299 -9.92061 -9.91878 -9.91063 -9.90919 -9.90796 -9.90710 -9.90657 -9.90574 -9.90509 -9.90369 -9.90277 -9.90059 -9.89812 -9.89665 -9.89630 -9.89466 -9.89340 -9.89312 -9.88699 -0.94590 -0.90269 -0.78460 -0.77419 -0.76422 -0.71343 -0.70848 -0.68026 -0.67446 -0.67131 -0.66458 -0.66108 -0.61686 -0.59662 -0.55892 -0.55068 -0.54206 -0.54009 -0.52915 -0.52348 -0.50174 -0.46827 -0.46431 -0.44809 -0.44683 -0.43824 -0.42487 -0.41575 -0.41366 -0.39889 -0.39404 -0.38908 -0.38657 -0.38012 -0.37186 -0.36967 -0.36960 -0.36172 -0.35870 -0.34781 -0.34408 -0.32834 -0.32166 -0.31958 -0.31559 -0.31095 -0.30530 -0.30375 -0.30170 -0.29294 -0.28694 -0.28499 -0.26031 -0.23140 -0.22733 -0.22578 -0.22349 -0.21784 -0.21304 -0.20773 -0.19811 -0.05236 -0.04217 -0.04082 -0.03650 -0.02554 -0.02266 0.05092 0.07657 0.08482 0.08670 0.09382 0.09547 0.09626 0.10657 0.10951 0.11453 0.12733 0.13004 0.13446 0.13601 0.13904 0.14238 0.14440 0.14783 0.15187 0.15452 0.15782 0.16701 0.17006 0.17329 0.17679 0.18035 0.18702 0.18835 0.19026 0.19839 0.20260 0.21352 0.22010 0.22644 0.23122 0.23324 0.24725 0.25683 0.25988 0.26090 0.26394 0.26859 0.27151 0.27346 0.27746 0.28044 0.28873 0.29204 0.29706 0.29964 0.30291 0.30923 0.31806 0.31890 0.32754 0.32914 0.34089 0.35055 0.35251 0.35662 0.36241 0.36464 0.36696 0.37080 0.37227 0.37580 0.38166 0.38514 0.39317 0.40143 0.40555 0.40615 0.41192 0.41376 0.41860 0.42563 0.43348 0.43812 0.44183 0.44650 0.45778 0.45960 0.47556 0.47797 0.47939 0.48506 0.49237 0.49375 0.50979 0.51820 0.53153 0.54769 0.55088 0.56254 0.57080 0.58212 0.58681 0.59608 0.60231 0.61542 0.62160 0.62615 0.63990 0.64367 0.65075 0.65795 0.66942 0.67581 0.68553 0.68631 0.70915 0.71618 0.73135 0.73582 0.74911 0.78054 0.78305 0.80047 0.85122 0.85965 0.88351 0.89144 0.90180 0.91629 0.92307 0.92343 0.93476 0.93852 0.94571 0.95389 0.96966 0.98409 0.99291 1.00647 1.01018 1.03542 1.04031 1.05289 1.05776 1.06916 1.07080 1.08426 1.09315 1.09668 1.10304 1.12224 1.15735 1.16300 1.17650 1.19968 1.20689 1.21370 1.22505 1.23491 1.26647 1.27602 1.30743 1.31225 1.34515 1.35863 1.38447 1.39951 1.42874 1.44058 1.51058 1.52377 1.54531 1.76285 1.87482 22.29966 22.38785 22.40077 22.50096 22.55918 22.56384 22.56594 22.56921 22.58053 22.59589 22.61106 22.64253 22.65847 22.68346 22.69136 22.69891 22.70472 22.71212 22.76533 22.78569 22.79621 22.80303 41.52420 41.63993 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 O O C 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 H H H -0.488555 -0.324822 -0.100668 0.250726 0.305164 0.359676 0.352176 -0.351186 -0.494791 -0.358243 -0.405539 -0.373164 -0.420449 -0.441806 -0.264571 -0.248047 -0.255975 -0.233691 -0.235092 -0.243706 -0.241325 -0.247684 -0.200725 -0.684427 0.264280 0.218641 0.249962 0.253883 0.280301 0.292247 0.267304 0.231930 0.384853 0.230599 0.230423 0.222450 0.225101 0.222716 0.226282 0.223508 0.226791 0.202135 0.214149 0.210505 0.236238 0.232423 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.103702 -0.324822 -0.100668 0.250726 0.305164 0.359676 0.352176 -0.086906 -0.026189 -0.104360 -0.125238 -0.080916 -0.153144 -0.209876 -0.033971 -0.017624 -0.033525 -0.008590 -0.012376 -0.017423 -0.017817 -0.020893 0.215559 -0.005260 0.00000 -1.09993933e+00 -2.16254570e-02 -7.77264371e-01 2.57596692e+02 1.39853975e+01 2.39008034e+02 1.03142257e+01 -6.22611410e+00 2.11328660e+02 -7.1283 -4.8721 -0.0007 -0.0006 0.0004 3.6231 22.1335 32.4718 46.6826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0774 32.4387 46.6624 55.7361 68.0008 71.3652 81.4912 86.1584 90.9626 164.4396 171.0446 219.7581 233.5797 240.5468 244.7446 256.5739 264.7161 284.3476 298.3682 352.1364 376.2502 388.2705 404.4226 408.8593 422.7805 451.6605 502.1566 509.4216 534.0525 578.2330 602.2047 615.2474 616.4992 631.0595 637.8102 682.9581 705.6331 712.0926 745.9725 757.7604 763.5426 770.0074 803.1242 815.8251 817.8329 848.7573 859.7678 868.4386 880.2829 901.0380 906.2963 938.6266 946.0325 950.7135 959.4539 980.7863 983.3905 984.5070 988.6031 990.1443 993.2636 995.7834 999.0779 1000.5828 1026.7892 1029.3952 1042.6719 1056.7659 1076.3986 1088.6102 1100.9857 1117.5934 1142.4536 1156.1437 1168.5769 1169.3048 1177.8987 1180.5997 1183.6821 1191.6120 1196.3112 1204.7134 1219.7969 1256.1303 1293.5064 1310.5548 1314.8204 1331.5902 1366.3711 1376.6343 1378.1971 1388.3884 1401.9692 1429.1191 1433.1337 1434.4515 1460.4592 1469.1367 1474.4800 1474.8772 1476.3243 1481.4416 1487.0180 1494.1514 1578.6037 1587.3980 1590.0949 1604.9657 1609.3608 1611.6687 2946.5632 2968.8526 2993.9160 3002.6128 3025.6743 3075.1292 3091.3207 3101.7695 3116.7910 3117.6043 3119.6731 3124.7193 3130.7750 3133.2554 3137.4717 3145.1393 3151.0525 3154.9875 3158.4696 3162.3485 3169.4989 3180.8944 4.4489 3.8573 3.8615 4.3906 3.5505 3.8612 2.8654 2.8730 3.5943 3.7287 3.7662 4.1511 2.4488 3.9449 2.7352 2.5672 3.8863 5.3570 4.3789 5.3164 3.1876 4.7463 2.8783 2.9764 3.3332 4.0967 3.6626 3.8505 3.7883 4.4727 4.9417 6.4062 6.4085 5.9887 5.6403 5.9445 1.8290 1.8257 2.7407 2.0073 1.8880 1.5023 1.3049 2.2527 1.1132 2.3888 1.2573 1.2443 1.6964 3.4786 2.5828 1.5888 1.7796 2.4027 2.2669 1.8406 3.2677 1.4030 3.4123 4.5897 1.6560 1.5575 1.3238 1.3704 2.2211 2.1446 3.4279 2.3580 1.6342 1.6823 2.5452 2.1473 1.4661 2.1612 1.0839 1.0782 1.1248 1.9613 1.2810 1.3280 2.5674 1.1480 2.2437 1.1427 1.3847 1.3437 1.3336 1.2598 5.9330 8.6997 8.2885 1.2781 1.3378 2.1443 2.2152 2.1850 1.0842 1.3365 1.8498 2.0853 1.4530 1.1048 1.3509 1.1510 6.2448 6.2296 6.2213 6.0480 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