Gaussian 09 GINC-KIMIK2020 CBGUSER 000181958 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.2188609999998 0 1 AuxInfo=1/0/N:10,9,8,21,22,17,19,18,20,7,13,15,14,16,6,11,12,3,4,5,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,21.4,22.1/rA:43S1P4OOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s7;s6;s8;s4;s5;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23725.inp" -scrdir="/scratch/" chk=000181958.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181958 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 11 12 7 9 23 8 24 25 10 26 27 28 29 30 31 32 33 13 15 14 16 17 34 18 35 19 36 20 37 21 38 22 39 21 40 22 41 42 43 1.893 1.6253 1.6589 1.6548 1.4781 1.4017 1.4043 1.5332 1.5196 1.1147 1.5337 1.1063 1.111 1.525 1.1175 1.1074 1.1015 1.0983 1.0967 1.0961 1.096 1.0966 1.3992 1.4006 1.4001 1.3994 1.3972 1.0992 1.3967 1.0913 1.3965 1.0881 1.3976 1.0877 1.3995 1.0898 1.4003 1.0898 1.4003 1.0899 1.3997 1.0898 1.0883 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 3 3 3 7 7 9 6 6 6 8 8 24 7 7 7 10 10 26 6 6 6 28 28 29 8 8 8 31 31 32 4 4 13 5 5 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 11 12 7 9 23 9 23 23 8 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 15 15 14 16 16 17 34 34 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 119.2917 117.6928 117.5703 100.0445 99.8418 98.6257 119.676 116.0053 115.6235 100.8352 109.3267 108.7732 113.145 111.8376 112.2301 111.6838 109.8217 109.0186 110.4726 109.6252 106.0513 111.7741 108.8889 110.2283 109.9028 109.955 105.9179 111.4401 112.7835 111.7463 107.0618 106.9548 106.4997 111.1736 111.7691 111.6513 107.3299 107.3103 107.3634 120.9582 115.9111 122.9001 119.5862 117.1501 123.0121 117.8606 121.2622 120.8772 117.8592 120.625 121.5158 117.982 120.2283 121.7896 117.8669 120.5298 121.6032 120.5313 119.5521 119.9165 120.4423 119.6035 119.9542 120.3918 119.6317 119.976 120.4232 119.5883 119.9882 120.3337 119.8584 119.8077 120.3964 119.7953 119.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 4 4 4 5 5 5 6 6 6 11 11 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 6 6 11 11 11 12 12 12 7 9 23 13 15 14 16 8 24 25 8 24 25 8 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43 -33.0476 -162.8784 96.442 -49.5239 81.3288 -176.9913 -55.593 173.8085 71.9579 168.863 -71.7163 51.1485 -69.9093 115.4522 -79.8436 105.7433 -71.0702 166.0129 50.2197 172.2969 49.3801 -66.4132 44.3779 -78.5389 165.6678 -37.3789 83.0743 -156.9792 74.1252 -165.4215 -45.4751 -158.1604 -37.7071 82.2393 178.8903 57.2813 -58.5043 -58.5644 179.8267 64.041 57.9527 -63.6562 -179.4418 -179.9356 60.1535 -60.1292 -58.9134 -178.8243 60.893 57.3031 -62.6078 177.1095 -174.1245 5.8 0.1305 -179.945 174.2781 -5.8467 -0.2455 179.6296 -174.0148 5.8716 0.0556 179.942 174.1356 -5.9675 -0.0699 179.827 0.0431 179.9785 -179.8818 0.0537 -0.0264 179.9335 -179.9117 0.0481 0.1879 179.9347 -179.6852 0.0617 0.0551 179.8593 -179.8406 -0.0365 -0.0947 -179.9272 179.9701 0.1376 0.0143 -179.8767 -179.9454 0.1637 -0.0246 179.808 -179.7706 0.0621 -0.0291 179.8618 -179.8325 0.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 229 258 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 14379 LenP2D= 43190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00245 0.00285 0.00350 0.00430 0.00710 0.00909 0.01703 0.01968 0.02051 0.02056 0.02081 0.02090 0.02095 0.02102 0.02104 0.02107 0.02107 0.02110 0.02110 0.02114 0.02115 0.02117 0.02118 0.02130 0.02178 0.02210 0.02607 0.03562 0.03670 0.04268 0.04785 0.04864 0.05196 0.05518 0.05546 0.05574 0.05747 0.08094 0.08258 0.08654 0.12064 0.12204 0.12326 0.12763 0.14786 0.15402 0.15857 0.15966 0.15992 0.15997 0.15999 0.16000 0.16001 0.16002 0.16005 0.16011 0.16018 0.16037 0.16080 0.16151 0.16364 0.16815 0.17659 0.19680 0.20819 0.21624 0.21962 0.21993 0.22002 0.22017 0.22097 0.23113 0.23431 0.23791 0.23926 0.24593 0.25096 0.25353 0.29124 0.29343 0.29894 0.30705 0.31726 0.32105 0.32558 0.32724 0.32941 0.33074 0.33557 0.33883 0.33983 0.34068 0.34087 0.34132 0.34365 0.34710 0.34827 0.34836 0.34838 0.34891 0.34999 0.35034 0.35062 0.35189 0.35873 0.40184 0.41698 0.41809 0.41872 0.41899 0.42691 0.45185 0.45456 0.45642 0.45644 0.45759 0.45855 0.45935 0.45962 0.46225 0.46819 0.50880 RFO step: Lambda=-2.88967336D-08. 1 2 3 0.00169445 0.00000113 0.00000000 0.00000053 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.88860 3.23964 3.31233 3.29451 2.86118 2.70043 2.70085 2.90149 2.89599 2.09725 2.91829 2.09669 2.09373 2.91635 2.08950 2.09558 2.08566 2.08670 2.08924 2.08859 2.09155 2.09103 2.66729 2.66676 2.66910 2.66541 2.67000 2.06804 2.66925 2.06770 2.67104 2.06767 2.67044 2.06747 2.67463 2.07015 2.67400 2.07027 2.67326 2.06997 2.67312 2.07005 2.06989 2.06977 2.06524 2.07121 2.06440 1.74181 1.74920 1.70335 2.09345 2.12079 2.13356 1.82352 1.90685 1.86880 1.99479 1.92972 1.93285 1.98861 1.87662 1.89338 1.91509 1.92218 1.86330 1.96102 1.90184 1.90752 1.92042 1.91291 1.85717 1.92944 1.94228 1.91684 1.89058 1.89789 1.88565 1.94215 1.94189 1.93800 1.88013 1.88125 1.87756 2.06671 2.08776 2.12615 2.10948 2.04596 2.12520 2.07357 2.08355 2.12603 2.07060 2.08802 2.12456 2.07194 2.09252 2.11872 2.07496 2.08567 2.12254 2.09969 2.08665 2.09684 2.10386 2.08375 2.09556 2.10131 2.08598 2.09590 2.09992 2.08608 2.09717 2.09369 2.09488 2.09462 2.09178 2.09586 2.09554 -0.54037 -2.81382 1.73035 -0.94342 1.32619 3.10315 -0.94054 3.07138 1.30075 2.77907 -1.36254 0.73159 -1.68445 1.53260 -1.12552 2.09141 -1.15938 2.99742 0.98836 3.04064 0.91426 -1.09480 0.84571 -1.28067 2.99345 -1.02045 1.08126 -3.11473 1.01516 3.11688 -1.07912 -3.07473 -0.97302 1.11417 3.11628 0.98332 -1.03949 -1.06192 3.08831 1.06550 0.98431 -1.14865 3.11172 3.13988 1.04306 -1.04771 -1.02091 -3.11773 1.07469 1.01553 -1.08128 3.11113 -3.05829 0.07502 0.00610 3.13941 3.06209 -0.08252 -0.00139 3.13718 -3.06519 0.07450 -0.00240 3.13730 3.05982 -0.07617 -0.00571 3.14148 -0.00719 3.13366 -3.14029 0.00057 0.00683 -3.14154 -3.13282 0.00199 -0.00227 3.14049 -3.14079 0.00197 0.00947 -3.13787 -3.13784 -0.00200 0.00369 -3.13965 -3.13716 0.00268 -0.00312 3.13818 -3.13789 0.00341 0.00112 -3.13872 3.14154 0.00170 -0.00517 3.13671 -3.14098 0.00090 0.00008 0.00001 -0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00019 -0.00014 -0.00014 -0.00016 0.00001 0.00005 0.00011 0.00015 0.00003 -0.00003 -0.00007 -0.00012 0.00000 0.00001 0.00004 0.00006 -0.00001 0.00000 -0.00005 -0.00005 -0.00008 -0.00002 -0.00012 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 0.00025 0.00002 0.00000 -0.00015 0.00014 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00013 0.00007 0.00005 -0.00007 0.00001 -0.00007 0.00005 0.00011 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00007 -0.00003 0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00009 0.00009 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00047 0.00056 0.00055 -0.00006 -0.00003 -0.00009 0.00035 0.00029 0.00024 0.00089 0.00093 0.00089 -0.00099 -0.00108 0.00076 0.00072 0.00049 0.00046 0.00045 0.00045 0.00041 0.00041 0.00047 0.00044 0.00043 0.00019 0.00023 0.00022 0.00021 0.00025 0.00024 0.00021 0.00025 0.00024 -0.00001 0.00004 0.00005 0.00003 0.00008 0.00008 0.00003 0.00008 0.00008 -0.00008 -0.00009 -0.00011 -0.00015 -0.00016 -0.00018 -0.00012 -0.00013 -0.00015 0.00002 0.00004 0.00012 0.00013 0.00001 -0.00004 -0.00008 -0.00013 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 -0.00009 -0.00004 -0.00010 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00006 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 3.88884 3.23966 3.31233 3.29436 2.86132 2.70038 2.70082 2.90149 2.89598 2.09725 2.91829 2.09669 2.09373 2.91632 2.08951 2.09557 2.08566 2.08671 2.08923 2.08859 2.09155 2.09104 2.66729 2.66677 2.66907 2.66542 2.66999 2.06804 2.66927 2.06771 2.67104 2.06767 2.67041 2.06748 2.67463 2.07015 2.67398 2.07027 2.67325 2.06998 2.67314 2.07005 2.06988 2.06976 2.06530 2.07108 2.06447 1.74186 1.74913 1.70336 2.09338 2.12084 2.13368 1.82351 1.90688 1.86879 1.99482 1.92972 1.93281 1.98859 1.87664 1.89338 1.91512 1.92215 1.86330 1.96105 1.90179 1.90752 1.92039 1.91294 1.85720 1.92942 1.94222 1.91686 1.89064 1.89786 1.88567 1.94214 1.94194 1.93800 1.88012 1.88123 1.87755 2.06662 2.08785 2.12616 2.10949 2.04593 2.12522 2.07358 2.08353 2.12605 2.07059 2.08805 2.12454 2.07192 2.09254 2.11872 2.07495 2.08563 2.12259 2.09969 2.08665 2.09684 2.10387 2.08373 2.09557 2.10132 2.08596 2.09591 2.09991 2.08608 2.09718 2.09368 2.09488 2.09463 2.09179 2.09585 2.09555 -0.53990 -2.81326 1.73090 -0.94348 1.32616 3.10306 -0.94019 3.07166 1.30100 2.77995 -1.36161 0.73248 -1.68544 1.53152 -1.12476 2.09213 -1.15889 2.99788 0.98881 3.04109 0.91467 -1.09439 0.84618 -1.28023 2.99388 -1.02026 1.08149 -3.11451 1.01538 3.11713 -1.07887 -3.07452 -0.97277 1.11442 3.11627 0.98336 -1.03945 -1.06189 3.08839 1.06558 0.98433 -1.14857 3.11180 3.13979 1.04297 -1.04782 -1.02107 -3.11788 1.07451 1.01541 -1.08141 3.11099 -3.05827 0.07506 0.00622 3.13954 3.06210 -0.08256 -0.00147 3.13706 -3.06518 0.07451 -0.00235 3.13735 3.05981 -0.07618 -0.00576 3.14143 -0.00728 3.13363 -3.14040 0.00052 0.00682 -3.14155 -3.13284 0.00197 -0.00226 3.14049 -3.14073 0.00202 0.00950 -3.13785 -3.13782 -0.00199 0.00371 -3.13965 -3.13719 0.00263 -0.00313 3.13817 -3.13790 0.00340 0.00114 -3.13868 3.14157 0.00175 -0.00517 3.13671 -3.14097 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000008 0.007137 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.916830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 5 6 11 12 7 9 23 8 24 25 10 26 27 28 29 30 31 32 33 13 15 14 16 17 34 18 35 19 36 20 37 21 38 22 39 21 40 22 41 42 43 2.0578 1.7143 1.7528 1.7434 1.5141 1.429 1.4292 1.5354 1.5325 1.1098 1.5443 1.1095 1.108 1.5433 1.1057 1.1089 1.1037 1.1042 1.1056 1.1052 1.1068 1.1065 1.4115 1.4112 1.4124 1.4105 1.4129 1.0944 1.4125 1.0942 1.4135 1.0942 1.4131 1.0941 1.4154 1.0955 1.415 1.0955 1.4146 1.0954 1.4146 1.0954 1.0953 1.0953 -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 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 1 1 1 3 3 4 2 2 2 3 3 3 7 7 9 6 6 6 8 8 24 7 7 7 10 10 26 6 6 6 28 28 29 8 8 8 31 31 32 4 4 13 5 5 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 11 12 7 9 23 9 23 23 8 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 15 15 14 16 16 17 34 34 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 118.3298 118.6715 118.2812 99.7984 100.2218 97.5946 119.9456 121.5123 122.2441 104.4802 109.2546 107.0743 114.2933 110.5646 110.7441 113.9391 107.5224 108.4827 109.7267 110.1326 106.7595 112.3583 108.9675 109.2929 110.0317 109.6016 106.4081 110.5487 111.2843 109.8269 108.3221 108.7411 108.0399 111.2772 111.2623 111.0392 107.7236 107.7876 107.5765 118.4139 119.6198 121.8195 120.8641 117.225 121.7649 118.8069 119.3787 121.8127 118.6368 119.6346 121.7285 118.7134 119.8926 121.3937 118.8863 119.5002 121.6127 120.3036 119.5564 120.1399 120.5423 119.3899 120.0666 120.3959 119.5177 120.0863 120.3166 119.5235 120.1591 119.9594 120.0277 120.0128 119.8504 120.0837 120.0659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 4 4 4 5 5 5 6 6 6 11 11 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 6 6 11 11 11 12 12 12 7 9 23 13 15 14 16 8 24 25 8 24 25 8 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 -30.9612 -161.2202 99.1417 -54.0543 75.9848 177.7971 -53.8892 175.9769 74.5276 159.2288 -78.0679 41.9168 -96.512 87.8113 -64.4875 119.829 -66.4276 171.7396 56.629 174.216 52.3832 -62.7274 48.4556 -73.3772 171.5123 -58.4676 61.9517 -178.4609 58.1646 178.5839 -61.8287 -176.1692 -55.7499 63.8375 178.5497 56.3401 -59.5585 -60.8434 176.9471 61.0485 56.3968 -65.8128 178.2886 179.9017 59.7631 -60.0292 -58.4941 -178.6326 61.5751 58.1856 -61.9529 178.2548 -175.2271 4.2982 0.3496 179.8749 175.4451 -4.7279 -0.0796 179.7474 -175.6226 4.2687 -0.1375 179.7538 175.315 -4.3645 -0.3269 179.9936 -0.4122 179.5458 -179.9254 0.0325 0.3913 -179.9971 -179.4976 0.114 -0.1299 179.937 -179.9542 0.1127 0.5425 -179.787 -179.7851 -0.1145 0.2115 -179.8888 -179.7462 0.1535 -0.1788 179.8046 -179.7878 0.1956 0.0644 -179.8353 179.9971 0.0974 -0.2964 179.7203 -179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.2188609999998 AuxInfo=1/0/N:10,9,8,21,22,17,19,18,20,7,13,15,14,16,6,11,12,3,4,5,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,21.4,22.1/rA:43S1P4OOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s7;s6;s8;s4;s5;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.893002 0.000000 3.039020 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8.932200 3.446198 7.816540 3.444340 10.073045 2.180745 9.106823 2.180136 10.154219 1.095273 8.927716 10.908323 10.198899 10.271133 11.029052 8.505532 7.543674 9.323771 12.803745 12.910291 12.267561 9.073130 4.363370 7.044677 4.361527 11.015169 2.512913 9.405372 2.513625 11.147991 0.000000 0.3015926 0.1660816 0.1213096 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 14132 LenP2D= 42048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.72D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1623.50351710881 -1623.61662984806 -0.113112739245 -1623.98160589393 -0.364976045870 -1623.99943055780 -0.017824663873 -1624.03004997497 -0.030619417170 -1624.03152771945 -0.001477744476 -1624.03165429513 -0.000126575685 -1624.03168402139 -0.000029726254 -1624.03168899970 -0.000004978318 -1624.03183696229 -0.000147962583 -1624.03183871070 -0.000001748415 -1624.03183825298 0.000000457724 -1624.03183901404 -0.000000761062 -1624.03183903777 -0.000000023732 -1624.03183904194 -0.000000004167 -1624.03183904201 -0.000000000075 -1624.03183904204 -0.000000000029 -1624.03183904202 0.000000000018 -1624.03183904 18 1.618953862717e+03 -8.182044469529e+03 2.757535240193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99652569e-01 -1.22731464e-01 -7.86249620e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 15 8 8 8 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 -0.007142569 0.007849657 -0.086918010 -0.001213362 -0.005509081 0.028120830 0.028055191 -0.015888604 0.012279113 -0.001315239 0.018644071 0.020270982 -0.016648660 -0.015834654 0.018428784 0.010681195 -0.012112602 0.008289867 0.002355341 -0.003482175 -0.002559368 -0.001522460 0.006157118 0.001310543 -0.010133809 -0.007186363 -0.001447010 0.005246753 0.002452350 0.000960826 -0.000733501 0.014382551 0.006556638 -0.010658794 -0.006495533 0.005511540 0.001889476 -0.007649551 0.003745057 0.004073400 0.002349518 0.004362685 -0.000760193 -0.000195549 0.000073605 0.000117994 -0.000936389 -0.000349039 0.010056245 -0.001890695 -0.000856596 -0.002986265 0.009391988 0.003736052 -0.002510626 0.010782534 -0.004389963 -0.008267063 -0.004213312 -0.007169418 0.007285598 0.007349698 -0.002829571 -0.009677546 0.004655510 -0.000723246 -0.000388244 -0.001236840 0.003722558 0.001035082 -0.000382407 -0.002786851 -0.001724306 0.000358277 -0.002911744 0.005284539 -0.012248191 -0.002312323 -0.000424843 -0.000775926 -0.001207624 0.001649043 0.001953759 0.002396728 -0.003030986 0.003039751 -0.002943844 0.004895880 -0.003936935 -0.002168780 0.005128074 0.003943900 -0.000844396 0.001667659 -0.006283099 -0.002174555 -0.001946763 -0.000003714 0.006014670 -0.005854364 0.008167359 0.000741265 0.001336451 -0.001061401 0.000543448 -0.003738989 -0.000377903 0.000508255 0.001789490 -0.003447071 -0.000874373 0.003983719 -0.000895580 0.000286972 -0.000910095 0.003224468 0.002114007 -0.000799069 0.003615596 -0.001243574 -0.003026894 -0.001472992 -0.002139048 0.003385908 0.003369108 -0.000986628 -0.004502398 0.001829353 -0.000138465 0.086918010 0.010364534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1624.07306983670 -1624.07309121479 -0.000021378092 -1624.07309117136 0.000000043429 -1624.07309128721 -0.000000115846 -1624.07309131060 -0.000000023393 -1624.07309131208 -0.000000001486 -1624.07309131212 -0.000000000036 -1624.07309131216 -0.000000000040 -1624.07309131 8 1.617321307034e+03 -8.014347252791e+03 2.674854100492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068695 -76.518636 -18.808217 -18.808208 -18.801865 -9.974265 -9.972514 -9.967892 -9.917000 -9.916585 -9.915664 -9.915454 -9.914412 -9.914084 -9.913459 -9.913139 -9.910682 -9.910224 -9.899661 -9.892288 -9.890532 -9.882702 -7.669266 -6.486818 -5.695684 -5.681928 -5.681680 -4.703184 -4.702979 -4.702800 -0.989602 -0.953912 -0.941361 -0.783256 -0.778837 -0.735465 -0.700290 -0.686482 -0.683256 -0.681474 -0.674847 -0.666527 -0.619595 -0.593199 -0.560230 -0.557129 -0.551874 -0.546240 -0.526551 -0.513406 -0.492975 -0.480327 -0.454998 -0.448392 -0.424883 -0.418674 -0.416120 -0.408893 -0.402213 -0.400295 -0.394519 -0.392768 -0.384463 -0.383825 -0.376891 -0.364605 -0.353309 -0.350672 -0.337807 -0.333896 -0.329892 -0.327418 -0.322064 -0.320602 -0.314587 -0.310252 -0.303889 -0.293633 -0.287018 -0.283348 -0.276853 -0.271265 -0.262683 -0.236467 -0.232416 -0.227384 -0.225152 -0.218489 -0.212438 -0.089646 -0.048269 -0.046793 -0.044320 -0.037597 -0.018588 -0.014296 0.026482 0.074733 0.081783 0.085327 0.090742 0.097375 0.100047 0.101639 0.116086 0.119602 0.127555 0.128295 0.130432 0.133307 0.138719 0.138938 0.140824 0.146882 0.150544 0.153221 0.155219 0.163695 0.170756 0.174977 0.176206 0.181705 0.192006 0.202564 0.209786 0.213150 0.218979 0.220041 0.225447 0.235530 0.240804 0.243420 0.258853 0.260764 0.262955 0.267537 0.272231 0.275695 0.280730 0.285999 0.293779 0.301007 0.310732 0.318774 0.321580 0.324812 0.333529 0.336315 0.337483 0.350224 0.355697 0.356441 0.357023 0.360063 0.360666 0.367859 0.377941 0.380765 0.387439 0.390158 0.395451 0.397381 0.401062 0.403319 0.413129 0.417635 0.420091 0.422149 0.436080 0.440014 0.445863 0.447352 0.460386 0.468223 0.477395 0.478221 0.486454 0.493468 0.500710 0.510004 0.514128 0.542930 0.557616 0.574721 0.587925 0.595401 0.604312 0.611472 0.615495 0.617986 0.624932 0.635469 0.650846 0.658876 0.666209 0.674184 0.689830 0.708452 0.710036 0.726732 0.750386 0.792186 0.806249 0.848419 0.860959 0.863009 0.883306 0.893917 0.897779 0.903947 0.921184 0.925960 0.930092 0.939074 0.955177 0.972786 0.980313 0.987460 1.015460 1.034021 1.038114 1.040243 1.057375 1.071891 1.078295 1.084844 1.091429 1.097135 1.107698 1.131818 1.146796 1.157544 1.170667 1.189482 1.211938 1.223529 1.236492 1.264295 1.281518 1.298939 1.309100 1.375391 1.437354 1.472478 1.487934 1.601000 1.682731 1.791005 4.573490 4.703381 4.747224 5.133065 5.147913 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74115 1.22721 0.97909 1.00859 1.08702 0.91436 1.80469 1.80450 1.78366 0.21083 0.21079 0.21399 0.76563 0.76349 0.50107 0.90282 0.90078 0.38438 0.74237 1.22712 0.95659 1.02398 1.03629 0.48704 1.82743 1.82707 1.83070 0.16660 0.16664 0.16294 0.51512 0.51265 0.59864 0.39673 0.39055 0.30500 1.13248 0.85929 0.94271 0.96859 1.14181 1.06941 1.17249 0.42733 0.33766 0.43328 1.13241 0.85931 0.93989 0.95476 1.14895 1.06112 1.19860 0.40179 0.35799 0.46862 1.13241 0.85931 0.94164 0.95070 0.98428 1.21840 1.20619 0.25974 0.47542 0.46822 1.17455 0.81399 0.75157 0.55323 0.88780 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0.22432 1.17443 0.81417 0.75779 0.51737 0.88539 0.86633 0.84960 -0.01382 0.16217 0.17836 1.17443 0.81418 0.75788 0.51360 0.91918 0.90847 0.77349 0.07419 0.02606 0.22995 1.17442 0.81419 0.75609 0.52986 0.90413 0.86400 0.83465 0.11052 0.14693 0.10639 1.17442 0.81420 0.75573 0.52872 0.93117 0.89795 0.77478 0.13198 0.01725 0.21514 0.51190 0.25779 0.51022 0.30083 0.51000 0.27924 0.51369 0.24555 0.51364 0.29123 0.50735 0.26140 0.50880 0.25399 0.50743 0.27994 0.51106 0.26999 0.51089 0.28225 0.51074 0.27853 0.50985 0.22746 0.50821 0.20727 0.51009 0.22856 0.51136 0.23902 0.51529 0.25206 0.51524 0.25472 0.51512 0.25316 0.51540 0.25392 0.51538 0.25325 0.51547 0.25411 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 S P O O O 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 -0.204056 0.826548 -0.485053 -0.523442 -0.496305 0.040130 -0.362404 -0.360394 -0.687628 -0.694214 0.363590 0.368272 -0.337302 -0.323975 -0.337334 -0.358111 -0.195067 -0.196076 -0.191792 -0.191438 -0.241199 -0.241343 0.230313 0.188954 0.210756 0.240758 0.195129 0.231249 0.237210 0.212620 0.218954 0.206862 0.210730 0.262697 0.284528 0.261346 0.249618 0.232649 0.230034 0.231721 0.230684 0.231361 0.230422 0.00000 4.66238773e-01 -1.19816048e-01 5.71042549e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1851 -0.3045 0.1451 1.2321 -125.1519 -127.9070 -154.0121 -0.3543 2.0847 0.5122 10.5384 7.7833 -18.3217 -0.3543 2.0847 0.5122 -63.3656 56.5163 45.9000 16.3137 42.8318 14.4996 20.5947 26.8891 -14.3471 -10.3653 -6953.5736 -3765.4910 -902.5269 142.5064 99.7835 81.7683 -101.6565 28.8538 -56.8886 -1744.4842 -1508.4674 -802.4498 65.2547 -44.7465 3.9936 0 -1624.0730913 7.505E-9 1.588E-5 7.835044,5.7867258,-13.6217698,-0.2634081,1.5499166,0.3808358 C01 [X(C17H21O3P1S1)] 0.4662388 -0.119816 0.0571043 @ -0.000005045 0.000007700 -0.000073651 -0.000045563 -0.000013888 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0.000006068 0.000003080 0.000005863 0.000001087 0.000012581 0.000000808 0.000005580 -0.000004556 0.000007252 0.000005117 0.000000870 0.000005402 0.000009045 -0.000000914 -0.000001588 0.000001623 -0.000004587 -0.000000749 0.000001181 -0.000000597 -0.000004681 -0.000005287 -0.000006197 0.000005764 -0.000005390 0.000007464 -0.000001878 0.000005727 -0.000008028 -0.000000367 -0.000004596 0.000002179 -0.000008984 -0.000000554 -0.000010320 0.000000713 -0.000008504 0.000008799 -0.000006904 0.000004262 -0.000009350 -0.000000918 -0.000008705 0.000006220 315.2188609999998 AuxInfo=1/0/N:10,9,8,21,22,17,19,18,20,7,13,15,14,16,6,11,12,3,4,5,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,21.4,22.1/rA:43S1P4OOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s7;s6;s8;s4;s5;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000181958 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.2188609999998 0 1 AuxInfo=1/0/N:10,9,8,21,22,17,19,18,20,7,13,15,14,16,6,11,12,3,4,5,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,21.4,22.1/rA:43S1P4OOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s7;s6;s8;s4;s5;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5671.inp" -scrdir="/scratch/" chk=000181958-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 000181958 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000041 0.090180 0.026365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.0987594956 278 636 278 89 89 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 43 43 43 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 0 315.2188609999998 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5.164479 4.725810 5.755549 5.848794 0.000000 3.778830 2.782234 4.034024 3.294483 1.429229 4.978121 6.297218 6.999298 4.782888 8.383832 4.668177 0.000000 4.833431 3.646367 3.538362 2.440047 4.844716 4.750271 4.850021 4.175754 6.005140 5.002536 1.411471 5.706352 0.000000 4.398397 3.408066 4.780736 3.195535 2.471605 5.955211 7.165398 7.652904 5.993546 8.993070 4.422812 1.412428 5.535607 0.000000 3.897256 3.585469 4.467407 2.454971 4.868766 5.614215 6.237429 5.665248 6.746857 6.802975 1.411190 5.242857 2.466596 4.817943 0.000000 4.383300 3.822948 4.965098 4.645228 2.424172 5.602434 7.012564 7.888280 5.064410 9.295966 5.999057 1.410474 7.049543 2.466153 6.494878 0.000000 5.778973 4.912554 4.785394 3.728169 6.216932 5.825815 5.726513 4.728756 7.193135 5.285673 2.431144 7.022356 1.412903 6.751663 2.836611 8.365625 0.000000 5.424032 4.742064 6.169054 4.521880 3.747263 7.281814 8.540940 9.046921 7.207056 10.400964 5.635421 2.429492 6.796849 1.412508 5.816121 2.832196 7.933547 0.000000 5.024431 4.866119 5.501354 3.737744 6.235130 6.541803 6.930347 6.072595 7.816453 7.000220 2.430201 6.654021 2.834731 6.182271 1.413452 7.907022 2.450331 7.118940 0.000000 5.419248 5.050453 6.314255 5.636197 3.718394 7.001019 8.415907 9.248080 6.462467 10.664004 6.936665 2.431481 8.071796 2.836916 7.261892 1.413135 9.339131 2.448631 8.654052 0.000000 5.861445 5.416643 5.636873 4.233870 6.809966 6.636994 6.710368 5.662143 8.016018 6.316192 2.807247 7.429993 2.453079 7.029556 2.454060 8.742750 1.415352 8.076812 1.414626 9.598957 0.000000 5.872172 5.428768 6.827235 5.589427 4.235090 7.737302 9.097150 9.766683 7.411929 11.165394 6.785846 2.808590 7.966358 2.455373 6.971072 2.452747 9.152183 1.415017 8.307626 1.414553 9.305760 0.000000 2.965840 2.872895 2.123876 4.266543 3.997972 1.109818 2.187755 2.763792 2.187475 4.229234 4.661331 5.219325 4.933048 6.169428 5.401646 5.788195 5.880469 7.443184 6.272397 7.136843 6.486893 7.868184 0.000000 5.519934 4.890674 3.375227 5.938576 5.668686 2.148093 1.109521 2.184617 2.741538 2.820394 6.219126 7.057306 5.925705 8.036547 7.227935 7.615587 6.734161 9.379688 7.893615 9.026143 7.676157 9.823611 2.583516 0.000000 5.551293 4.297698 2.586479 4.976277 4.882816 2.159541 1.107954 2.188661 2.836547 2.790954 5.335627 6.310546 4.884606 7.136234 6.559645 7.066297 5.832765 8.517447 7.282072 8.459921 6.970486 9.106624 3.086445 1.779761 0.000000 4.739431 3.848289 2.608507 4.029523 5.177071 2.796476 2.171970 1.105715 4.259753 2.184787 3.711274 6.481259 3.073346 6.964761 4.701530 7.513700 3.668905 8.360499 5.099139 8.822394 4.660875 9.198305 3.011630 3.091195 2.550608 0.000000 4.778802 4.559151 3.434552 5.221604 5.969826 2.827728 2.178576 1.108934 4.224304 2.181665 4.948478 7.259968 4.584945 7.935083 5.655813 8.081939 5.009166 9.289288 5.994209 9.417864 5.703122 9.961153 2.558209 2.519926 3.099622 1.773434 0.000000 4.969738 3.807461 2.723688 5.058128 3.574789 2.180368 2.830405 4.299033 1.103682 5.300329 6.000225 4.838400 6.128073 6.013265 7.133207 5.149172 7.373467 7.226595 8.220548 6.530545 8.329285 7.452324 3.104107 3.063597 2.642342 4.533225 4.805183 0.000000 3.653383 3.101195 2.763387 4.734996 2.959087 2.190072 3.532037 4.766950 1.104236 6.074089 5.741552 4.019498 6.239612 5.321471 6.608996 4.119101 7.482390 6.434466 7.788723 5.491818 8.176693 6.511209 2.519134 3.768701 3.829080 4.923671 4.915202 1.789883 0.000000 4.833247 4.400223 3.448115 5.927997 4.580258 2.172594 2.848360 4.246665 1.105576 5.284818 6.693892 5.761222 6.890511 7.017888 7.627546 5.888929 7.994512 8.186664 8.630748 7.251416 8.798283 8.293152 2.549433 2.559698 3.240377 4.788486 4.377236 1.795688 1.788227 0.000000 7.009210 6.363764 5.031934 6.486402 7.660357 4.773709 3.528756 2.200255 6.082300 1.105236 5.927135 8.996322 4.975084 9.486150 6.736904 9.984691 4.955793 10.883145 6.708722 11.319620 5.886619 11.729210 4.899486 3.830503 3.812056 2.533445 2.526493 6.302378 6.949226 6.256926 0.000000 7.148682 6.527345 4.999091 7.051281 7.615884 4.277839 2.833973 2.201251 5.282274 1.106799 6.821639 9.019586 6.059851 9.746787 7.746614 9.815623 6.360169 11.147322 7.970257 11.209084 7.335818 11.817847 4.504082 2.637526 3.143327 3.111843 2.551242 5.477500 6.275102 5.194401 1.786433 0.000000 7.123006 6.050457 4.470617 6.214322 7.010697 4.260578 2.832529 2.198224 5.316150 1.106526 5.976944 8.404201 5.003443 8.971135 7.072440 9.353904 5.355845 10.382830 7.311927 10.713861 6.547248 11.180866 4.780201 3.195681 2.604809 2.550169 3.108463 5.245077 6.286687 5.553320 1.786941 1.785797 0.000000 5.167768 3.658643 3.135417 2.647024 4.641085 4.349235 4.278503 3.775380 5.520889 4.491362 2.169200 5.655766 1.094359 5.628238 3.447196 6.972234 2.196379 6.953832 3.928770 8.074121 3.455736 8.070113 4.764451 5.371959 4.104373 2.715484 4.425378 5.481389 5.879517 6.413647 4.624930 5.548101 4.297498 0.000000 4.433689 3.226813 4.512408 2.470857 2.701979 5.851635 6.911616 7.219926 6.136292 8.491436 3.572237 2.172679 4.636637 1.094181 4.011898 3.448473 5.805365 2.194993 5.324856 3.930848 6.096462 3.456514 6.092281 7.871742 6.848184 6.419403 7.550276 6.134243 5.624743 7.204236 8.898545 9.328702 8.434507 4.782715 0.000000 3.515972 3.558138 4.790342 2.680411 4.694260 5.889561 6.735229 6.325399 6.867452 7.583756 2.174332 4.813432 3.450704 4.326728 1.094166 5.960149 3.930620 5.170552 2.192326 6.595206 3.453412 6.255507 5.588121 7.679805 7.111720 5.442670 6.231799 7.317718 6.555628 7.745430 7.590843 8.466985 7.898222 4.337103 3.670093 0.000000 4.403159 3.957939 4.847800 5.105967 2.623842 5.200809 6.628361 7.650103 4.424187 9.044842 6.451019 2.169373 7.414215 3.447724 7.029454 1.094061 8.750144 3.926005 8.428200 2.194248 9.199526 3.453715 5.391416 7.095912 6.718233 7.426293 7.816561 4.545680 3.415332 5.124663 9.808623 9.452769 9.134928 7.254611 4.335615 6.555541 0.000000 6.690081 5.727447 5.325055 4.608949 6.980505 6.261620 5.896455 4.789552 7.646959 5.019482 3.424858 7.876601 2.173330 7.649408 3.932080 9.220682 1.095476 8.858096 3.443918 10.238678 2.181818 10.081031 6.403591 6.857921 5.905115 3.801587 5.174390 7.748480 8.066536 8.394508 4.567155 6.103083 4.977778 2.530268 6.692422 5.026073 9.558223 0.000000 6.137585 5.461539 6.894491 4.929881 4.636495 8.104725 9.296794 9.681076 8.148967 10.994587 5.866335 3.422855 7.009399 2.171225 5.906819 3.927734 8.031413 1.095539 7.098795 3.442192 8.074150 2.180782 8.256273 10.191335 9.250912 8.909783 9.934416 8.152261 7.426364 9.155624 11.400714 11.804356 10.951604 7.248607 2.525681 5.256802 5.021516 8.956191 0.000000 5.501547 5.656012 6.435782 4.623087 7.009364 7.409790 7.860766 6.977156 8.663862 7.909525 3.423838 7.287374 3.930114 6.742118 2.173328 8.472209 3.443586 7.531338 1.095383 9.108216 2.180512 8.687381 7.030843 8.781026 8.282184 6.057602 6.780967 9.136357 8.564674 9.445377 7.558209 8.841435 8.291248 5.024125 5.942413 2.523181 9.029969 4.350215 7.429211 0.000000 6.126937 5.930372 7.122557 6.662676 4.593963 7.650695 9.090285 10.011045 6.950100 11.431661 7.965301 3.424560 9.098247 3.932339 8.272962 2.173139 10.372815 3.442786 9.662359 1.095425 10.627420 2.181261 7.758479 9.605715 9.155459 9.666759 10.144793 7.031131 5.929581 7.625715 12.130289 11.905942 11.502655 9.078934 5.026238 7.574547 2.526509 11.269942 4.349637 10.087268 0.000000 6.815837 6.484567 6.641569 5.328927 7.902702 7.559677 7.515414 6.335976 8.982816 6.812097 3.902583 8.515556 3.444432 8.082784 3.445083 9.822983 2.180497 9.086362 2.179684 10.657716 1.095336 10.328824 7.369482 8.433049 7.792676 5.395532 6.320859 9.310513 9.185254 9.717098 6.225531 7.807050 7.067071 4.363779 7.138457 4.359719 10.280672 2.513534 9.025662 2.511628 11.684401 0.000000 6.829082 6.497754 7.919429 6.592830 5.330085 8.821813 10.190361 10.851578 8.468634 12.253410 7.731649 3.903864 8.932200 3.446198 7.816539 3.444341 10.073046 2.180745 9.106823 2.180136 10.154219 1.095273 8.927716 10.908324 10.198899 10.271133 11.029052 8.505532 7.543674 9.323771 12.803745 12.910291 12.267561 9.073131 4.363370 7.044677 4.361527 11.015169 2.512913 9.405372 2.513625 11.147991 0.000000 C17H21O3PS 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 0 315.2188609999998 AuxInfo=1/0/N:10,9,8,21,22,17,19,18,20,7,13,15,14,16,6,11,12,3,4,5,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,21.4,22.1/rA:43S1P4OOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s7;s6;s8;s4;s5;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3015926 0.1660816 0.1213096 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= 16653 NPrTT= 82333 LenC2= 14132 LenP2D= 42048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.72D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1623.53465318893 -1623.56619259545 -0.031539406521 -1624.00233819547 -0.436145600021 -1624.01849223864 -0.016154043174 -1624.06833229824 -0.049840059600 -1624.07235690114 -0.004024602895 -1624.07278609509 -0.000429193954 -1624.07287033722 -0.000084242127 -1624.07289433793 -0.000024000710 -1624.07315134803 -0.000257010106 -1624.07315361189 -0.000002263856 -1624.07315277772 0.000000834165 -1624.07315426024 -0.000001482513 -1624.07315434586 -0.000000085624 -1624.07315435256 -0.000000006704 -1624.07315435315 -0.000000000588 -1624.07315435325 -0.000000000100 -1624.07315435334 -0.000000000090 -1624.07315435 18 1.617321048025e+03 -8.014347024319e+03 2.674854062445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873828. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.63D+02 7.21D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.26D+02 2.89D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.39D+00 1.91D-01. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.44D-03 3.99D-03. 84 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.06D-07 4.00D-05. 9 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.22D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.35D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.753 -13.914 241.130 14.646 2.954 172.136 473.266 -23.889 420.944 48.776 14.199 396.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4401.400S 2017-09-18T23:28:52.000+02:00 -88.06871 -76.51864 -18.80822 -18.80822 -18.80187 -9.97426 -9.97252 -9.96789 -9.91700 -9.91658 -9.91566 -9.91545 -9.91441 -9.91409 -9.91346 -9.91314 -9.91069 -9.91023 -9.89965 -9.89228 -9.89053 -9.88270 -7.66928 -6.48682 -5.69569 -5.68194 -5.68169 -4.70319 -4.70298 -4.70280 -0.98960 -0.95391 -0.94136 -0.78326 -0.77884 -0.73546 -0.70029 -0.68648 -0.68326 -0.68147 -0.67485 -0.66653 -0.61959 -0.59320 -0.56023 -0.55713 -0.55187 -0.54624 -0.52655 -0.51340 -0.49298 -0.48033 -0.45500 -0.44839 -0.42488 -0.41868 -0.41612 -0.40889 -0.40221 -0.40029 -0.39452 -0.39277 -0.38446 -0.38383 -0.37689 -0.36461 -0.35331 -0.35067 -0.33780 -0.33389 -0.32989 -0.32742 -0.32206 -0.32060 -0.31459 -0.31025 -0.30389 -0.29363 -0.28701 -0.28334 -0.27686 -0.27127 -0.26268 -0.23646 -0.23242 -0.22738 -0.22516 -0.21849 -0.21244 -0.08965 -0.04827 -0.04679 -0.04432 -0.03761 -0.01861 -0.01430 0.02648 0.07473 0.08178 0.08533 0.09074 0.09737 0.10005 0.10164 0.11608 0.11960 0.12756 0.12829 0.13043 0.13331 0.13872 0.13894 0.14082 0.14688 0.15055 0.15322 0.15522 0.16369 0.17076 0.17498 0.17621 0.18171 0.19201 0.20257 0.20979 0.21316 0.21898 0.22004 0.22545 0.23553 0.24081 0.24342 0.25885 0.26076 0.26296 0.26753 0.27223 0.27569 0.28074 0.28601 0.29378 0.30102 0.31074 0.31878 0.32158 0.32480 0.33352 0.33632 0.33749 0.35023 0.35570 0.35643 0.35702 0.36007 0.36067 0.36786 0.37794 0.38073 0.38743 0.39016 0.39545 0.39736 0.40106 0.40331 0.41311 0.41764 0.42010 0.42216 0.43608 0.44002 0.44586 0.44735 0.46039 0.46823 0.47740 0.47821 0.48645 0.49346 0.50070 0.51000 0.51413 0.54290 0.55761 0.57471 0.58793 0.59539 0.60431 0.61148 0.61550 0.61798 0.62494 0.63545 0.65086 0.65886 0.66619 0.67419 0.68983 0.70845 0.71003 0.72672 0.75039 0.79218 0.80624 0.84841 0.86095 0.86300 0.88330 0.89392 0.89778 0.90394 0.92119 0.92595 0.93009 0.93908 0.95517 0.97278 0.98030 0.98746 1.01546 1.03403 1.03811 1.04024 1.05737 1.07189 1.07829 1.08484 1.09143 1.09714 1.10770 1.13182 1.14679 1.15755 1.17067 1.18948 1.21195 1.22353 1.23649 1.26429 1.28151 1.29894 1.30909 1.37538 1.43735 1.47248 1.48794 1.60100 1.68274 1.79100 4.57348 4.70337 4.74722 5.13305 5.14791 5.20275 6.27403 7.30658 22.26325 22.26447 22.46574 22.50974 22.51863 22.54978 22.55145 22.57797 22.62008 22.62313 22.62758 22.64172 22.65504 22.66231 22.67914 22.75953 22.76330 41.46723 41.51322 41.56567 166.64268 191.49885 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 S P O O O 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 -0.203882 0.826186 -0.484960 -0.523436 -0.496328 0.040177 -0.362320 -0.360430 -0.687644 -0.694251 0.363676 0.368332 -0.337300 -0.324045 -0.337347 -0.358107 -0.195070 -0.196062 -0.191774 -0.191429 -0.241210 -0.241357 0.230318 0.188940 0.210735 0.240778 0.195136 0.231246 0.237209 0.212616 0.218959 0.206868 0.210734 0.262692 0.284548 0.261318 0.249623 0.232645 0.230026 0.231711 0.230685 0.231366 0.230426 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 S P O O O C C C C C C C C C C C C C C C C C -0.203882 0.826186 -0.484960 -0.523436 -0.496328 0.270495 0.037355 0.075483 -0.006573 -0.057689 0.363676 0.368332 -0.074608 -0.039497 -0.076029 -0.108484 0.037576 0.033965 0.039937 0.039256 -0.009844 -0.010931 0.00000 -4.69705578e-01 -1.02181029e-01 -5.96690674e-02 2.97752698e+02 -1.39139579e+01 2.41130419e+02 1.46458337e+01 2.95372423e+00 1.72135897e+02 -8.6842 -0.0017 -0.0015 0.0020 3.7689 11.2431 15.3169 19.4087 19.8233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3296 17.7861 19.1608 31.5858 38.0104 40.8315 59.1836 76.4845 82.7592 92.5130 116.4079 144.2754 155.5156 170.5850 179.4287 199.4663 201.8990 225.3578 236.5711 287.4934 316.7254 332.3078 360.3659 392.2764 397.6667 410.9350 411.8242 419.6335 457.6598 468.3007 492.5402 522.3874 546.7087 558.0590 609.3164 610.0641 654.5973 670.7244 686.7172 689.3982 690.8713 745.7330 768.2469 770.0151 816.3492 823.9877 834.7850 838.6246 841.4565 861.5027 873.5387 917.6061 922.0612 937.0011 971.4867 974.4364 986.9448 988.1846 988.5098 992.5472 992.8173 1018.8621 1020.4269 1031.5723 1070.5814 1072.4497 1073.5829 1114.4658 1135.5432 1148.2397 1153.3089 1168.7524 1170.2960 1171.0667 1178.4647 1184.4161 1234.0973 1274.2178 1289.8930 1302.8995 1307.2631 1327.5764 1337.5732 1365.6139 1381.7816 1381.9455 1391.4983 1393.6359 1438.2978 1439.5632 1446.2996 1464.6660 1466.9918 1469.1809 1470.3336 1476.0719 1479.1674 1486.7775 1594.6913 1596.5066 1597.8234 1600.2425 2971.7668 2975.0263 2981.0644 2986.5967 2988.3131 3027.2886 3046.9430 3072.2550 3073.6790 3084.2416 3098.3861 3132.0857 3132.3804 3143.0958 3143.4149 3159.0491 3159.6295 3170.9489 3171.9753 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