Gaussian 09 GINC-KIMIK2024 CBGUSER 000270057 EM64L-G09RevD.01 17-Mar-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 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5986.inp" -scrdir="/scratch/" chk=000270057.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270057 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 23 23 23 11 21 9 12 34 17 22 20 23 7 8 24 25 9 26 27 13 14 10 11 12 15 16 18 28 19 29 17 30 17 31 20 32 20 33 35 36 37 38 39 40 41 42 43 1.3694 1.4522 1.2388 1.3347 1.0659 1.3643 1.4508 1.38 1.447 1.5331 1.5024 1.111 1.1109 1.5031 1.1143 1.1144 1.409 1.3995 1.4573 1.4203 1.4355 1.3949 1.4028 1.389 1.0901 1.3998 1.09 1.4102 1.0791 1.3972 1.0877 1.411 1.0872 1.3984 1.084 1.0937 1.0937 1.0988 1.0935 1.0988 1.0935 1.0938 1.0935 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 20 7 7 7 8 8 24 6 6 6 9 9 26 6 6 13 2 2 7 9 9 11 1 1 10 3 3 10 8 8 18 8 8 19 11 11 17 12 12 17 4 4 15 13 13 20 14 14 20 5 5 18 1 1 1 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 34 22 23 8 24 25 24 25 25 9 26 27 26 27 27 13 14 14 7 10 10 11 12 12 10 15 15 10 16 16 18 28 28 19 29 29 17 30 30 17 31 31 15 16 16 20 32 32 20 33 33 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.0699 112.945 118.7691 117.7744 110.8283 109.6782 109.782 111.2301 110.9635 104.1594 112.5528 110.3731 110.371 109.6425 109.5028 104.0578 120.0622 120.4987 119.4383 120.0311 119.6931 120.2757 125.3469 118.7005 115.9527 113.5697 123.0873 123.343 122.1882 115.5792 122.2325 120.7528 119.6356 119.6114 120.9964 119.9022 119.1013 117.7862 121.5199 120.6939 118.4245 120.2374 121.3381 124.6789 113.06 122.2611 118.6438 121.8582 119.4974 118.4096 119.8735 121.7167 112.5544 125.6861 121.759 110.1834 110.1881 101.5259 112.2149 111.1254 111.1083 110.2403 101.5597 110.2453 111.0306 112.2467 111.0251 110.3772 110.3593 101.8031 111.9259 110.9361 111.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 34 34 22 22 17 17 17 23 23 20 20 20 8 8 8 24 24 24 25 25 25 7 7 24 24 25 25 6 6 26 26 27 27 6 6 14 14 6 6 13 13 2 2 7 7 9 9 12 12 9 9 11 11 1 1 10 10 3 3 10 10 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 21 21 21 12 12 17 17 22 22 22 20 20 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 15 35 36 37 10 16 15 16 38 39 40 18 19 41 42 43 9 26 27 9 26 27 9 26 27 13 14 13 14 13 14 2 10 2 10 2 10 18 28 18 28 19 29 19 29 11 12 11 12 1 15 1 15 3 16 3 16 17 30 17 30 17 31 17 31 20 32 20 32 20 33 20 33 4 16 4 16 4 15 4 15 5 19 5 19 5 18 5 18 179.8448 -0.1794 62.2679 -62.089 -179.9017 -0.0314 179.9702 0.0766 -179.9404 -62.2977 179.9388 62.1796 -178.1761 2.0683 61.2653 -62.9785 179.1072 -178.1826 58.9635 -55.5111 -54.9861 -177.84 67.6854 58.8869 -63.967 -178.4416 -85.0743 94.5871 152.6292 -27.7094 37.1699 -143.1688 0.7832 -179.2889 124.0459 -56.0262 -122.3748 57.5531 179.6464 -0.5123 -0.0185 179.8228 -179.7074 0.3995 -0.0439 -179.937 179.914 -0.1085 -0.0141 179.9633 -0.0964 179.9279 179.9256 -0.0501 0.0618 -179.9399 -179.9586 0.0397 -179.953 0.0429 0.0204 -179.9837 179.9979 -0.0203 -0.0005 179.9813 0.0669 179.7826 -179.7744 -0.0588 0.0547 -179.7694 179.9486 0.1245 -179.9955 0.0229 0.0086 -179.973 179.9841 -0.0324 0.0026 179.9861 -179.8223 -0.0558 0.4551 -179.7784 179.73 -0.0045 -0.4492 179.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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= 15931 NPrTT= 81546 LenC2= 12756 LenP2D= 39557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00329 0.00723 0.01001 0.01020 0.01053 0.01420 0.01494 0.01623 0.01891 0.01939 0.01992 0.01999 0.02014 0.02021 0.02040 0.02063 0.02067 0.02080 0.02085 0.02094 0.02095 0.02096 0.02103 0.02107 0.02134 0.02148 0.02164 0.03061 0.04008 0.04205 0.05261 0.05454 0.09141 0.09634 0.09902 0.09924 0.09941 0.10590 0.10618 0.10633 0.12336 0.12720 0.13128 0.14718 0.15976 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16012 0.16023 0.16116 0.16350 0.17618 0.21590 0.21990 0.22022 0.22403 0.22991 0.23665 0.23825 0.24002 0.24933 0.24985 0.24999 0.25000 0.25035 0.25261 0.25779 0.27844 0.29351 0.31074 0.32104 0.32158 0.32246 0.32504 0.32530 0.32698 0.33809 0.33815 0.33871 0.33933 0.34346 0.34381 0.34390 0.34406 0.34409 0.34417 0.34795 0.34813 0.35094 0.35135 0.35562 0.36293 0.37189 0.38203 0.38406 0.38690 0.40308 0.41140 0.41559 0.42704 0.44101 0.44260 0.45121 0.45296 0.45726 0.45943 0.46320 0.48288 0.49165 0.51332 0.54635 0.63154 0.66902 0.75712 1.56371 RFO step: Lambda=-5.47665412D-07. 1 2 3 0.00167562 0.00000256 0.00000000 0.00000061 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.64601 2.77140 2.46257 2.58537 1.99221 2.63888 2.77065 2.65880 2.76522 2.92587 2.87554 2.08729 2.08926 2.87395 2.09142 2.09209 2.68822 2.67321 2.77558 2.72151 2.75905 2.66148 2.66255 2.65786 2.07380 2.67523 2.07345 2.69066 2.06087 2.65419 2.06209 2.67940 2.06838 2.67546 2.06810 2.09127 2.09133 2.07804 2.09193 2.07773 2.09197 2.09356 2.09385 2.07884 2.07270 1.85389 2.06824 2.04779 1.94302 1.90424 1.89939 1.93203 1.93366 1.84875 1.97769 1.93258 1.92982 1.90202 1.90127 1.81296 2.10942 2.11996 2.05357 2.04698 2.07442 2.16179 2.19108 2.06204 2.03006 2.03049 2.12030 2.13240 2.10757 2.05321 2.12240 2.12098 2.08341 2.07873 2.12651 2.08070 2.07595 2.07732 2.10303 2.10284 2.08602 2.08950 2.10767 2.15179 2.01324 2.11816 2.09069 2.12254 2.06992 2.08193 2.08621 2.11502 2.01307 2.17742 2.09268 1.94023 1.94038 1.82885 1.92025 1.91613 1.91606 1.94264 1.83111 1.94295 1.91321 1.91894 1.91304 1.94438 1.94476 1.83601 1.90987 1.91365 1.91385 3.13737 -0.00491 1.07472 -1.07097 -3.13972 -0.00034 3.14064 -0.00143 3.13966 -1.07396 3.14139 1.07359 -3.12989 0.00758 1.06923 -1.06917 3.14141 3.13151 0.98824 -1.01146 -1.01428 3.12564 1.12593 0.99537 -1.14790 3.13558 -1.37578 1.74166 2.78611 -0.37963 0.74047 -2.42527 0.01986 -3.12230 2.17994 -0.96222 -2.13608 1.00494 3.11589 -0.03813 -0.00245 3.12671 -3.11522 0.03318 0.00297 -3.13181 3.13960 -0.00315 -0.00141 3.13902 -0.00397 3.13831 3.13876 -0.00214 0.00261 -3.13834 -3.14004 0.00220 -3.14012 0.00032 0.00075 3.14119 3.14137 -0.00015 -0.00085 3.14083 -0.00082 3.13243 -3.13002 0.00323 -0.00021 -3.13474 3.13459 0.00007 -3.14139 0.00074 0.00136 -3.13970 3.14141 -0.00068 -0.00027 3.14083 3.14136 0.00367 0.00785 -3.12983 -3.14045 -0.00316 -0.00605 3.13125 0.00014 -0.00001 -0.00012 0.00029 -0.00032 0.00008 -0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00014 0.00004 -0.00011 -0.00003 0.00000 -0.00006 0.00000 -0.00009 -0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00003 0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00010 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00010 -0.00024 0.00014 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00010 -0.00007 -0.00003 -0.00003 -0.00003 0.00006 0.00012 -0.00002 -0.00010 0.00002 0.00001 -0.00003 0.00004 -0.00009 0.00004 0.00000 0.00006 -0.00006 0.00010 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00005 -0.00003 -0.00002 -0.00005 0.00055 0.00035 -0.00006 -0.00012 -0.00007 -0.00023 -0.00011 -0.00008 -0.00005 0.00008 0.00010 0.00012 0.00049 0.00052 -0.00061 -0.00060 -0.00060 -0.00060 -0.00035 -0.00066 -0.00072 -0.00047 -0.00078 -0.00067 -0.00042 -0.00073 0.00173 0.00185 0.00177 0.00190 0.00187 0.00199 -0.00098 -0.00087 -0.00104 -0.00093 -0.00099 -0.00088 0.00024 0.00015 0.00012 0.00003 -0.00021 -0.00024 -0.00010 -0.00012 0.00017 0.00037 0.00006 0.00026 0.00032 0.00052 0.00013 0.00033 -0.00037 -0.00049 -0.00019 -0.00031 0.00006 0.00011 -0.00015 -0.00011 0.00000 0.00000 0.00012 0.00012 -0.00006 -0.00009 0.00004 0.00000 0.00001 0.00004 0.00003 0.00006 -0.00003 -0.00007 -0.00008 -0.00011 0.00005 0.00008 0.00004 0.00008 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00006 -0.00001 0.00003 0.00012 -0.00003 -0.00045 0.00061 -0.00145 0.00009 -0.00002 0.00009 0.00005 -0.00010 -0.00004 0.00001 -0.00006 0.00009 0.00000 -0.00004 0.00000 -0.00005 0.00034 -0.00012 -0.00038 0.00013 -0.00025 -0.00011 0.00000 -0.00009 0.00000 -0.00022 -0.00004 0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00013 0.00025 -0.00011 -0.00008 0.00008 -0.00017 0.00005 -0.00024 0.00000 0.00029 -0.00033 0.00031 0.00020 -0.00024 -0.00007 0.00017 -0.00002 0.00009 -0.00007 0.00002 0.00014 -0.00016 0.00002 0.00013 -0.00015 0.00005 -0.00003 -0.00002 0.00021 -0.00050 0.00028 0.00001 0.00003 -0.00005 0.00006 0.00004 -0.00009 0.00007 -0.00008 0.00002 -0.00006 -0.00008 0.00014 0.00026 -0.00014 -0.00012 0.00006 -0.00006 0.00001 0.00000 -0.00012 0.00012 -0.00010 0.00016 -0.00006 0.00008 0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00000 -0.00010 0.00001 0.00008 -0.00006 0.00007 -0.00001 -0.00003 -0.00008 -0.00006 0.00010 0.00009 0.00058 0.00048 -0.00025 -0.00023 -0.00022 -0.00009 0.00003 -0.00010 -0.00006 0.00016 0.00012 0.00009 0.00077 0.00081 -0.00091 -0.00081 -0.00085 -0.00138 -0.00106 -0.00156 -0.00174 -0.00142 -0.00192 -0.00146 -0.00114 -0.00165 0.00186 0.00202 0.00218 0.00234 0.00197 0.00213 -0.00153 -0.00131 -0.00154 -0.00133 -0.00150 -0.00129 0.00016 -0.00008 0.00000 -0.00023 -0.00011 -0.00011 0.00004 0.00004 0.00031 0.00051 0.00009 0.00030 0.00046 0.00055 0.00026 0.00035 -0.00039 -0.00052 -0.00021 -0.00033 -0.00005 0.00002 -0.00015 -0.00008 0.00000 0.00001 0.00012 0.00013 -0.00008 -0.00006 0.00015 0.00017 0.00000 -0.00016 -0.00001 -0.00017 -0.00004 -0.00009 -0.00012 -0.00016 0.00006 0.00010 0.00005 0.00009 0.00015 0.00011 0.00013 0.00009 -0.00012 -0.00007 0.00005 0.00009 2.64613 2.77137 2.46213 2.58598 1.99075 2.63896 2.77062 2.65889 2.76527 2.92577 2.87550 2.08730 2.08920 2.87405 2.09142 2.09204 2.68822 2.67317 2.77592 2.72139 2.75867 2.66161 2.66230 2.65775 2.07380 2.67514 2.07345 2.69044 2.06083 2.65419 2.06210 2.67934 2.06839 2.67545 2.06807 2.09127 2.09132 2.07802 2.09192 2.07770 2.09196 2.09354 2.09384 2.07881 2.07283 1.85414 2.06813 2.04771 1.94311 1.90407 1.89944 1.93179 1.93366 1.84904 1.97736 1.93288 1.93002 1.90179 1.90120 1.81313 2.10940 2.12005 2.05350 2.04700 2.07456 2.16163 2.19110 2.06218 2.02991 2.03053 2.12027 2.13238 2.10779 2.05271 2.12268 2.12099 2.08344 2.07868 2.12656 2.08074 2.07586 2.07739 2.10294 2.10285 2.08596 2.08942 2.10781 2.15205 2.01309 2.11804 2.09075 2.12248 2.06993 2.08193 2.08609 2.11514 2.01297 2.17758 2.09263 1.94030 1.94039 1.82878 1.92018 1.91616 1.91609 1.94264 1.83101 1.94296 1.91329 1.91888 1.91311 1.94437 1.94474 1.83593 1.90982 1.91375 1.91393 3.13794 -0.00442 1.07446 -1.07119 -3.13994 -0.00042 3.14067 -0.00153 3.13960 -1.07380 3.14151 1.07369 -3.12913 0.00839 1.06832 -1.06998 3.14056 3.13014 0.98719 -1.01303 -1.01602 3.12422 1.12401 0.99391 -1.14904 3.13393 -1.37393 1.74368 2.78829 -0.37729 0.74244 -2.42314 0.01834 -3.12361 2.17840 -0.96355 -2.13758 1.00365 3.11605 -0.03821 -0.00245 3.12649 -3.11533 0.03307 0.00301 -3.13177 3.13991 -0.00263 -0.00132 3.13932 -0.00351 3.13886 3.13902 -0.00180 0.00221 -3.13886 -3.14024 0.00186 -3.14018 0.00034 0.00060 3.14111 3.14136 -0.00014 -0.00073 3.14096 -0.00090 3.13238 -3.12987 0.00341 -0.00021 -3.13490 3.13459 -0.00010 -3.14143 0.00066 0.00124 -3.13986 3.14147 -0.00058 -0.00022 3.14092 3.14151 0.00378 0.00799 -3.12974 -3.14057 -0.00323 -0.00600 3.13134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000041 0.007492 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.110482e-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 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 23 23 23 11 21 9 12 34 17 22 20 23 7 8 24 25 9 26 27 13 14 10 11 12 15 16 18 28 19 29 17 30 17 31 20 32 20 33 35 36 37 38 39 40 41 42 43 1.4002 1.4666 1.3031 1.3681 1.0542 1.3964 1.4662 1.407 1.4633 1.5483 1.5217 1.1045 1.1056 1.5208 1.1067 1.1071 1.4225 1.4146 1.4688 1.4402 1.46 1.4084 1.409 1.4065 1.0974 1.4157 1.0972 1.4238 1.0906 1.4045 1.0912 1.4179 1.0945 1.4158 1.0944 1.1067 1.1067 1.0997 1.107 1.0995 1.107 1.1079 1.108 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 17 20 7 7 7 8 8 24 6 6 6 9 9 26 6 6 13 2 2 7 9 9 11 1 1 10 3 3 10 8 8 18 8 8 19 11 11 17 12 12 17 4 4 15 13 13 20 14 14 20 5 5 18 1 1 1 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 34 22 23 8 24 25 24 25 25 9 26 27 26 27 27 13 14 14 7 10 10 11 12 12 10 15 15 10 16 16 18 28 28 19 29 29 17 30 30 17 31 31 15 16 16 20 32 32 20 33 33 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.7568 106.2201 118.5014 117.3299 111.3271 109.105 108.8273 110.6973 110.7905 105.9257 113.3136 110.7286 110.5703 108.9779 108.9349 103.8749 120.8608 121.4648 117.6606 117.2831 118.8555 123.8614 125.5395 118.1464 116.3141 116.3384 121.4841 122.1775 120.755 117.6403 121.6047 121.5231 119.3707 119.1024 121.8399 119.2156 118.9434 119.0219 120.4945 120.4836 119.52 119.7192 120.7607 123.2883 115.3499 121.3618 119.788 121.6125 118.5979 119.286 119.5312 121.1816 115.3406 124.757 119.9019 111.1668 111.1754 104.7853 110.0223 109.7861 109.7824 111.305 104.9146 111.3226 109.6186 109.9471 109.6091 111.405 111.4267 105.1957 109.4276 109.6441 109.6552 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 21 21 11 11 11 34 34 22 22 17 17 17 23 23 20 20 20 8 8 8 24 24 24 25 25 25 7 7 24 24 25 25 6 6 26 26 27 27 6 6 14 14 6 6 13 13 2 2 7 7 9 9 12 12 9 9 11 11 1 1 10 10 3 3 10 10 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 21 21 21 12 12 17 17 22 22 22 20 20 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 10 15 35 36 37 10 16 15 16 38 39 40 18 19 41 42 43 9 26 27 9 26 27 9 26 27 13 14 13 14 13 14 2 10 2 10 2 10 18 28 18 28 19 29 19 29 11 12 11 12 1 15 1 15 3 16 3 16 17 30 17 30 17 31 17 31 20 32 20 32 20 33 20 33 4 16 4 16 4 15 4 15 5 19 5 19 5 18 5 179.7579 -0.2811 61.5768 -61.3618 -179.8925 -0.0192 179.9455 -0.082 179.889 -61.5336 179.9883 61.5123 -179.3298 0.4342 61.2626 -61.2589 179.9894 179.4226 56.6222 -57.9527 -58.1137 179.086 64.5111 57.0307 -65.7697 179.6554 -78.8267 99.79 159.6321 -21.7512 42.4256 -138.9577 1.1382 -178.8946 124.9015 -55.1313 -122.3883 57.5789 178.5274 -2.1847 -0.1405 179.1475 -178.489 1.9009 0.1704 -179.4398 179.8859 -0.1805 -0.0808 179.8528 -0.2275 179.8118 179.8378 -0.1229 0.1494 -179.8139 -179.9108 0.1259 -179.9159 0.0181 0.0428 179.9768 179.9871 -0.0083 -0.0486 179.9561 -0.0471 179.4751 -179.3369 0.1853 -0.0121 -179.6073 179.5991 0.0039 -179.9881 0.0425 0.0779 -179.8915 179.9893 -0.039 -0.0154 179.9563 179.9865 0.2102 0.4499 -179.3263 -179.9347 -0.1809 -0.3464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048060 0.000000 4.757072 2.505263 0.000000 4.879048 6.287536 4.618828 0.000000 7.522562 8.369553 10.674437 12.395389 0.000000 4.043494 2.732833 5.159231 8.045411 5.661262 0.000000 2.548561 2.378602 4.353062 6.606433 6.360721 1.533141 0.000000 4.568103 4.222840 6.601000 9.067038 4.159812 1.502381 2.499135 0.000000 2.811718 1.238763 2.850222 5.646463 7.841782 2.525407 1.503140 3.845180 0.000000 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8.730102 10.689916 2.321438 3.803605 4.518244 2.432305 5.945088 6.985986 7.037723 8.318034 1.389038 2.807188 8.305520 9.435434 9.406010 0.000000 6.096580 6.430649 8.745630 10.815224 2.472133 3.812223 4.591701 2.436352 5.988528 7.064975 7.168024 8.374882 2.813007 1.399798 8.449170 9.514225 9.522990 2.454237 0.000000 6.409484 6.999096 9.322983 11.242951 1.380044 4.288362 5.037480 2.785994 6.502541 7.548797 7.564431 8.902305 2.408160 2.403634 8.826889 10.018651 9.961626 1.410964 1.398369 0.000000 1.452225 5.498978 6.068697 5.181682 7.659537 5.209964 3.817642 5.420159 4.261434 3.687209 2.432451 4.852279 5.667834 5.892403 2.838316 5.092779 4.246936 6.333461 6.544573 6.732237 0.000000 5.187070 7.371243 5.957485 1.450823 12.636726 8.803384 7.297215 9.655423 6.566958 5.122823 4.258921 4.824971 10.099177 10.258190 2.867101 3.653949 2.423117 11.064208 11.219922 11.581378 5.076983 0.000000 8.366887 9.239162 11.537005 13.213690 1.446970 6.559726 7.261073 5.081086 8.725358 9.705176 9.595559 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10.678298 8.845434 9.195754 7.473079 12.788603 14.372385 13.033472 1.808775 0.000000 9.525818 10.368408 12.658699 14.445080 2.048234 7.651672 8.340912 6.139864 9.844254 10.858982 10.759618 12.249741 5.719103 5.370805 11.971697 13.328468 13.195867 4.435004 3.962563 3.330419 9.667981 14.603899 1.100073 8.019959 8.191545 8.213960 8.062712 6.598840 6.052844 12.055089 14.342807 4.492145 3.681479 11.830549 10.210347 10.321512 8.683597 14.178945 15.697169 14.259426 1.804701 1.804950 0.000000 0.5636407 0.0909769 0.0811066 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= 254 254 254 255 255 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 12601 LenP2D= 38931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.91D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.25567056244 -1072.38701414677 -0.131343584334 -1072.51924613911 -0.132231992338 -1071.64297689245 0.876269246654 -1072.53685273347 -0.893875841020 -1072.62827247178 -0.091419738304 -1072.62925298461 -0.000980512827 -1072.62953392082 -0.000280936214 -1072.62957761758 -0.000043696763 -1072.62958405262 -0.000006435033 -1072.62960690159 -0.000022848970 -1072.62960730764 -0.000000406056 -1072.62960735807 -0.000000050430 -1072.62960756966 -0.000000211592 -1072.62960758271 -0.000000013050 -1072.62960758355 -0.000000000837 -1072.62960758367 -0.000000000122 -1072.62960758368 -0.000000000004 -1072.62960758 18 1.068690651090e+03 -6.164027466117e+03 2.193568287174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.62549273e-02 -2.87727885e+00 -4.06790755e-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 8 8 8 8 8 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 0.005403605 -0.012794117 0.000645012 0.007622747 0.075674049 -0.004537727 0.017670540 0.049988353 -0.002938791 -0.015783666 -0.002473385 0.000121313 0.008789111 -0.006377728 0.005544651 -0.002056469 0.014219712 -0.001028236 0.012178151 -0.004097056 0.000807620 -0.006239882 0.009483631 -0.000314520 -0.008547775 -0.063751181 0.004005332 -0.008659620 0.001616937 -0.000119196 0.001099297 0.006608434 -0.000397331 -0.005074775 -0.011396412 0.000590972 -0.003665981 0.001105588 0.004388090 -0.001952151 0.001081340 -0.004086611 -0.002327107 -0.001647470 0.000157732 0.006309901 -0.000642640 0.000075615 0.002684257 0.013010654 -0.000758806 -0.000999363 0.000225513 -0.000631753 0.002580201 -0.001952236 -0.004439691 0.000638081 -0.002061850 0.012849992 0.012032649 0.004647955 -0.000249495 -0.011516639 0.008000290 -0.000515215 0.005188253 -0.004634969 0.011889341 -0.000244226 -0.003447088 0.001241002 -0.000765809 -0.003012761 -0.000786547 0.000267337 0.003493751 -0.004890555 0.000311846 0.003975669 0.004313509 -0.002219494 0.002029537 0.003602059 -0.002110688 0.002463505 -0.003319138 -0.000222497 -0.008399320 0.000475183 -0.001436975 0.000663783 -0.000045165 0.003088056 -0.002183021 0.002746097 0.003706634 -0.002028001 -0.005703670 -0.017199444 -0.022526488 0.001305252 -0.003633246 -0.006349725 -0.004598679 -0.003655770 -0.005659154 0.005306558 -0.001051634 -0.007984086 0.000483781 0.002096293 -0.007453904 -0.004752946 -0.000585008 -0.008234478 0.000493418 0.002083610 -0.006841109 0.005620552 0.003963200 0.004482952 -0.007307110 -0.002027726 -0.004490247 -0.008459933 0.004262176 -0.002333228 -0.006781965 0.075674049 0.011473633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.65018714515 -1072.65026743267 -0.000080287513 -1072.65040290619 -0.000135473526 -1072.65039990097 0.000003005217 -1072.65040386116 -0.000003960186 -1072.65040380137 0.000000059792 -1072.65040389283 -0.000000091467 -1072.65040389673 -0.000000003897 -1072.65040389716 -0.000000000431 -1072.65040389722 -0.000000000060 -1072.65040389721 0.000000000015 -1072.65040390 11 1.067507430661e+03 -6.102002374636e+03 2.163153670664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.813927 -18.807854 -18.787961 -18.763467 -18.758698 -9.992488 -9.991352 -9.984005 -9.977367 -9.968840 -9.963984 -9.958488 -9.948808 -9.922915 -9.915492 -9.903252 -9.902400 -9.901019 -9.899932 -9.899334 -9.898174 -9.897145 -9.890171 -0.990862 -0.984243 -0.969335 -0.962881 -0.933299 -0.783828 -0.772701 -0.722005 -0.710291 -0.687378 -0.676205 -0.669930 -0.665399 -0.646719 -0.630357 -0.586212 -0.561327 -0.550148 -0.548074 -0.521854 -0.510344 -0.488670 -0.478206 -0.474761 -0.465343 -0.444488 -0.435039 -0.430459 -0.428753 -0.425762 -0.409593 -0.407472 -0.402870 -0.396344 -0.394721 -0.389345 -0.378473 -0.374128 -0.371715 -0.368820 -0.361350 -0.355110 -0.339956 -0.330911 -0.324881 -0.323349 -0.313428 -0.306213 -0.304293 -0.301792 -0.296112 -0.288899 -0.286257 -0.274540 -0.264232 -0.243951 -0.222290 -0.212395 -0.206935 -0.194725 -0.183734 -0.087846 -0.033935 -0.027299 -0.019589 -0.002640 0.022709 0.031010 0.046393 0.070667 0.080374 0.088130 0.090925 0.095553 0.098577 0.103814 0.109168 0.118229 0.134910 0.140696 0.144345 0.146634 0.149177 0.153518 0.159487 0.160162 0.164864 0.166898 0.169027 0.169586 0.173225 0.176150 0.186096 0.189148 0.195371 0.199483 0.208346 0.216414 0.219559 0.222813 0.227749 0.232807 0.237061 0.238566 0.243905 0.253780 0.264865 0.269222 0.272168 0.282454 0.291626 0.293311 0.294556 0.298846 0.301804 0.306366 0.308207 0.313532 0.320304 0.328880 0.334772 0.342951 0.346543 0.351076 0.356086 0.358719 0.368182 0.375376 0.383576 0.390517 0.393901 0.401541 0.403404 0.408513 0.411403 0.416497 0.416994 0.428161 0.428407 0.431174 0.443013 0.443536 0.448729 0.462806 0.471797 0.478763 0.486090 0.498735 0.508913 0.523584 0.528669 0.533848 0.556140 0.564759 0.585672 0.587627 0.589620 0.613922 0.621328 0.638806 0.642700 0.658531 0.677362 0.705570 0.727725 0.730245 0.735148 0.738149 0.745990 0.760861 0.780805 0.786003 0.793991 0.803580 0.808474 0.810545 0.820959 0.843011 0.856246 0.864855 0.887997 0.920497 0.923271 0.943881 0.957251 0.959465 0.976187 0.987605 1.009511 1.018461 1.023339 1.040754 1.044291 1.044648 1.048031 1.049265 1.056544 1.064739 1.083511 1.087964 1.093584 1.117002 1.126882 1.130853 1.141529 1.166303 1.169655 1.184042 1.194958 1.213917 1.228875 1.265649 1.282325 1.320514 1.364673 1.392048 1.427673 1.464501 1.532928 1.665987 1.712537 1.788183 1.802542 1.820134 22.263450 22.345501 22.492418 22.500600 22.512773 22.514148 22.539609 22.570485 22.581281 22.596531 22.630679 22.675304 22.697982 22.702431 22.716229 22.719782 22.777660 22.790660 41.515685 41.544585 41.562682 41.565662 41.570075 29.116072 29.116261 29.116585 29.115646 29.116912 15.956454 15.955908 15.956676 15.956207 15.958214 15.958241 15.957219 15.958391 15.952823 15.952600 15.955373 15.954719 15.954878 15.954933 15.954899 15.954574 15.952445 15.956514 2.529985 2.548102 2.429629 2.538122 2.696546 1.657881 1.515997 1.626308 1.602410 1.758541 1.610021 1.631429 1.635069 1.678221 1.633282 1.705197 1.699156 1.715686 1.435771 1.550374 1.461753 1.773140 1.448372 1.416605 1.707476 1.520691 1.151913 1.254960 1.442813 1.175168 1.153164 1.445217 1.137004 1.426896 1.404420 1.392443 1.665148 1.352305 1.301141 1.518441 1.311903 1.488728 1.344986 1.452812 1.339000 1.521235 1.535685 1.956297 1.869468 1.665504 2.126421 1.663945 1.917791 1.949090 1.588864 2.051925 1.144704 2.458304 1.773515 1.749257 1.714942 2.008922 1.372313 1.765851 1.632886 1.806015 2.025659 1.933381 1.867079 1.185044 1.138505 1.268517 1.702478 1.180223 1.456057 1.572850 1.940958 1.582174 1.117303 1.343252 1.424419 1.262096 1.529817 1.385139 1.350008 1.308431 1.430827 1.445114 1.616805 1.191044 1.786681 1.643952 1.775237 1.903850 1.614022 1.421089 1.978897 1.098263 2.345047 1.185875 1.716941 1.119793 1.360478 1.396028 1.218034 1.701389 1.652449 1.291798 1.667839 1.609839 1.739768 2.052961 1.753808 1.284220 1.692141 1.572591 1.744601 1.652931 1.360481 1.476289 1.736572 1.594870 1.606763 1.722465 1.625969 1.642980 1.730400 1.588426 2.054470 1.826983 1.909832 2.074206 2.200985 2.723625 1.953539 2.089056 1.576145 2.110701 1.709304 1.854820 2.116090 1.684718 2.388396 2.204066 2.027358 2.061633 1.713730 2.066733 1.966132 2.045152 1.957762 1.770727 2.150898 2.235023 2.412275 2.682973 2.917830 2.379329 2.727726 2.332274 2.672958 2.341549 1.854102 2.472000 2.392027 2.594882 2.388195 2.362275 2.596513 2.644428 2.450524 2.651157 2.655313 2.504520 2.543320 2.601757 2.719642 2.706151 2.607198 2.921709 2.675595 2.795116 2.982179 2.713258 2.858045 2.804853 2.930575 2.980443 2.767449 2.903007 2.499439 2.658789 2.503617 2.527971 2.962777 2.750953 2.759705 2.767948 2.865384 2.889256 2.815398 2.604135 2.897139 2.920634 2.857391 3.005605 2.776630 2.956312 2.942500 2.918571 2.743324 3.035682 2.735240 2.848014 2.761393 2.986548 2.921260 2.984634 3.099838 5.281315 5.228717 5.384936 5.323359 5.383372 57.411223 57.406721 57.391443 57.395719 57.405158 57.391358 57.409552 57.406902 57.408629 57.407874 57.402699 57.400178 57.381328 57.399110 57.396209 57.392276 57.381895 57.383115 105.844056 105.843853 105.841483 105.840196 105.844822 1.067507430661D+03 PT5493.800S 2018-03-17T14:39:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O 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 -0.283715 -0.305384 -0.412849 -0.240261 -0.263302 -0.585531 -0.469317 0.515154 0.219755 -0.051311 0.293990 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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 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 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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 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 1.13232 0.85936 0.94361 0.90669 1.14894 0.98599 1.29803 0.35991 0.16565 0.47782 1.13246 0.85927 0.95848 0.90480 1.31240 1.03710 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0.51169 0.26771 0.51194 0.27051 0.51326 0.24337 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 O O O O O 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 -0.278320 -0.344796 -0.398552 -0.249891 -0.269791 -0.560678 -0.476517 0.500676 0.223347 0.011161 0.247716 0.222459 -0.381183 -0.437937 -0.554521 -0.547221 0.384412 -0.362833 -0.356596 0.312869 -0.532230 -0.536659 -0.538330 0.229294 0.228145 0.259078 0.258277 0.233835 0.232721 0.253940 0.280636 0.246311 0.236739 0.380490 0.225442 0.225796 0.254199 0.221991 0.252882 0.222109 0.220607 0.217553 0.243370 0.00000 -4.12513537e-02 -3.09033453e+00 -4.00902098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1049 -7.8548 -1.0190 7.9214 -121.2559 -135.2174 -130.5456 21.2061 -13.8829 2.2899 7.7504 -6.2111 -1.5393 21.2061 -13.8829 2.2899 59.1198 -106.8261 36.9129 -11.0205 -178.0910 -66.7713 40.2736 -10.3976 11.9944 20.4435 -12491.4388 -2221.8182 -454.6606 650.0235 -473.4452 555.9310 54.4423 194.6154 29.1173 -2497.3359 -2323.2098 -434.0379 134.2572 14.8608 117.7596 0 -1072.6504039 4.337E-9 7.821E-5 5.7622199,-4.617806,-1.144414,15.7661881,-10.3215827,1.7024962 C01 [X(C18H20O5)] -0.0412514 -3.0903345 -0.4009021 @ 0.000076175 -0.000104007 0.000020115 0.000026708 -0.000125510 0.000035103 0.000288353 0.000347188 -0.000025133 -0.000104981 -0.000013217 0.000003864 0.000046247 -0.000066498 0.000013269 -0.000023338 0.000070520 0.000044828 0.000067326 -0.000001054 -0.000003591 -0.000018990 -0.000000265 0.000006917 0.000014743 0.000085631 -0.000046567 -0.000108199 0.000100665 -0.000005625 -0.000066804 0.000145775 0.000001682 0.000021291 -0.000515982 0.000040048 0.000002806 -0.000013846 -0.000023147 0.000053101 -0.000035973 0.000026175 -0.000097413 0.000022639 -0.000006041 0.000045332 0.000087444 -0.000009143 0.000178448 -0.000091051 0.000001039 0.000015275 0.000005449 -0.000053347 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AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270057 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6802.inp" -scrdir="/scratch/" chk=000270057-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 000270057 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000581 0.000091 0.066646 0.026400 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.668199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.6908765321 270 632 270 84 84 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 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.214724 0.000000 4.869555 2.461963 0.000000 4.929568 6.386991 4.741868 0.000000 7.813781 8.501156 10.793868 12.716371 0.000000 4.261461 2.743758 5.139773 8.195282 5.779144 0.000000 2.743185 2.414126 4.374160 6.762346 6.477691 1.548305 0.000000 4.820661 4.257032 6.614973 9.272299 4.258355 1.521670 2.535045 0.000000 2.915757 1.303138 2.854995 5.725084 7.980021 2.563978 1.520830 3.902385 0.000000 2.413297 2.388071 2.458928 4.260656 9.025247 3.961217 2.638078 5.167749 1.468775 0.000000 1.400208 3.736838 3.730064 3.743230 8.997166 4.679239 3.154587 5.588007 2.586587 1.440162 0.000000 3.729415 2.790229 1.368119 3.669084 10.404144 5.062781 3.941209 6.409358 2.512400 1.460025 2.463724 0.000000 5.171932 5.115083 7.377845 9.742539 3.688234 2.561219 3.287864 1.422545 4.666004 5.807505 6.064355 7.087851 0.000000 5.533949 5.151479 7.482058 10.052570 3.766402 2.561980 3.478234 1.414604 4.816623 6.032918 6.377991 7.274433 2.427576 0.000000 2.450310 4.880356 4.207316 2.481911 10.254419 6.082205 4.562546 6.985411 3.868391 2.493589 1.408397 2.839810 7.410672 7.745297 0.000000 4.238007 4.199160 2.376015 2.366902 11.510077 6.382395 5.138471 7.659122 3.818999 2.504582 2.838268 1.408961 8.270124 8.499621 2.466091 0.000000 3.736403 5.047001 3.661885 1.396433 11.436025 6.799813 5.376966 7.896056 4.332769 2.866228 2.440620 2.430648 8.400753 8.695043 1.423834 1.404536 0.000000 6.113314 6.491467 8.750383 10.867249 2.386966 3.861257 4.543856 2.468606 5.989851 7.066146 7.164821 8.399037 1.406481 2.815140 8.466594 9.534906 9.556568 0.000000 6.432202 6.529980 8.848539 11.156252 2.501060 3.871435 4.693698 2.473495 6.118159 7.262901 7.442305 8.567428 2.822415 1.415671 8.771021 9.745024 9.826539 2.452818 0.000000 6.686538 7.101897 9.411968 11.530176 1.406976 4.376103 5.127008 2.854695 6.614869 7.713338 7.789943 9.066300 2.443357 2.443250 9.096099 10.211696 10.217129 1.417878 1.415792 0.000000 1.466561 5.681242 6.174839 5.174814 8.103287 5.500133 4.059766 5.782986 4.382073 3.764443 2.467231 4.930949 5.947611 6.364193 2.842581 5.130422 4.266331 6.645656 7.029797 7.155411 0.000000 5.184805 7.464019 6.076827 1.466163 12.959130 8.947993 7.438473 9.859401 6.626012 5.171189 4.286838 4.889620 10.230858 10.586156 2.879210 3.717276 2.460410 11.234532 11.568904 11.868596 5.006575 0.000000 8.675768 9.357607 11.655515 13.568220 1.463294 6.653030 7.371840 5.158420 8.860443 9.905153 9.867009 11.277567 4.893792 4.303747 11.109205 12.380428 12.297725 3.725065 2.889186 2.451788 8.918222 13.787696 0.000000 4.820511 2.648389 5.039798 8.427216 6.282401 1.104546 2.176407 2.173376 2.794396 4.208910 5.080688 5.142073 3.450126 2.689311 6.447608 6.496296 7.040626 4.626518 4.094842 4.884929 6.105945 9.265266 6.969025 0.000000 4.803054 2.645326 5.022362 8.396139 6.250504 1.105588 2.173572 2.175341 2.782080 4.188057 5.057548 5.119511 2.772336 3.382477 6.420380 6.469487 7.011629 4.142066 4.586290 4.885913 6.086001 9.233797 7.242957 1.764229 0.000000 2.416676 3.156680 4.867925 6.717379 6.290650 2.198885 1.106730 2.771910 2.152326 2.899765 3.070102 4.265717 3.026406 3.882317 4.422132 5.322974 5.375791 4.224783 4.888598 5.024801 3.572534 7.260782 7.327994 3.101323 2.559829 0.000000 2.451757 3.142421 4.867315 6.744842 6.339131 2.197136 1.107085 2.779924 2.152035 2.914838 3.099606 4.275844 3.661855 3.315644 4.453419 5.340077 5.401601 4.709902 4.451653 5.040060 3.611952 7.292672 7.078028 2.552857 3.098607 1.743021 0.000000 5.052844 4.916640 7.045225 9.382278 4.550669 2.763891 3.293516 2.181573 4.484664 5.550070 5.833726 6.762313 1.097408 3.425186 7.133924 7.912185 8.063781 2.164233 3.919732 3.433265 5.865210 9.896836 5.853393 3.791602 2.614204 2.796666 3.916200 0.000000 5.693806 4.984341 7.238574 9.946950 4.663139 2.765691 3.624667 2.172601 4.759722 5.962513 6.400839 7.106267 3.425296 1.097224 7.740156 8.333728 8.600734 3.912316 2.170589 3.432721 6.596534 10.540298 4.955918 2.457342 3.681458 4.286123 3.317134 4.336910 0.000000 2.705072 5.858511 5.297640 2.752920 10.416968 6.765413 5.218416 7.497270 4.757860 3.479367 2.175262 3.930320 7.821941 8.195849 1.090565 3.451011 2.189078 8.753310 9.098647 9.352137 2.489013 2.552089 11.248671 7.196616 7.169345 4.946524 4.981431 7.571744 8.244861 0.000000 5.329162 4.829550 2.598105 2.580970 12.512936 7.228971 6.083741 8.572632 4.680049 3.488946 3.929479 2.168022 9.210427 9.415799 3.456492 1.091211 2.175137 10.507715 10.698580 11.194590 6.196019 4.044777 13.380987 7.265046 7.238177 6.315695 6.330021 8.824332 9.202058 4.354426 0.000000 6.672422 7.260553 9.444420 11.378637 2.562878 4.748565 5.331021 3.466969 6.731929 7.730650 7.749597 9.056668 2.188625 3.909479 8.992599 10.141921 10.106019 1.094540 3.434871 2.166584 7.079481 11.682228 4.022585 5.594285 4.877937 4.836516 5.564552 2.514100 5.006579 9.216068 11.117377 0.000000 7.160271 7.287542 9.569120 11.832843 2.793188 4.736013 5.528456 3.454977 6.901485 8.015546 8.171663 9.297800 3.916630 2.174652 9.467384 10.456023 10.523629 3.452679 1.094393 2.192398 7.690265 12.218708 2.587735 4.773456 5.511257 5.817024 5.147193 5.013950 2.486103 9.765466 11.400224 4.346978 0.000000 4.752602 1.490406 1.054229 5.581685 9.963866 4.228791 3.680559 5.734699 2.230403 2.421372 3.847271 1.946511 6.544583 6.605422 4.636743 3.236437 4.377044 7.928296 7.988499 8.568938 6.162081 6.835072 10.818936 4.080181 4.068602 4.286666 4.279146 6.254840 6.368159 5.710574 3.618410 8.655015 8.716920 0.000000 2.132497 6.167666 6.436165 4.939593 8.765157 6.164840 4.713095 6.486548 4.900984 4.137598 2.795781 5.153583 6.803376 6.905249 2.835296 5.176465 4.189393 7.474440 7.573213 7.836327 1.106654 4.629213 9.446927 6.623927 6.839115 4.425733 4.094300 6.819235 6.995766 2.293590 6.195428 7.974181 8.118286 6.521013 0.000000 2.132628 6.162685 6.433713 4.941008 8.714428 6.148349 4.705144 6.465670 4.895383 4.134405 2.794435 5.151506 6.454199 7.188581 2.836237 5.175612 4.189736 7.151312 7.831967 7.810611 1.106684 4.633060 9.628764 6.844319 6.583750 4.049954 4.460666 6.204419 7.506086 2.298149 6.194781 7.450153 8.559583 6.517677 1.813309 0.000000 2.045277 6.061817 6.914775 6.273248 7.187065 5.356645 4.087186 5.347144 4.768253 4.457589 3.332861 5.755840 5.392308 5.825244 3.912623 6.111369 5.332303 5.902381 6.308462 6.340203 1.099653 6.081336 7.981195 6.027337 6.012638 3.521254 3.557587 5.419552 6.164336 3.583474 7.192156 6.298638 6.947391 6.761125 1.804941 1.804924 0.000000 4.956227 7.551706 6.365289 2.134126 12.628249 8.848384 7.324019 9.676091 6.635124 5.227283 4.217633 5.127195 10.114855 10.272468 2.872676 4.092929 2.790692 11.053892 11.206050 11.570193 4.637349 1.107002 13.363207 9.118690 9.262057 7.204979 7.015863 9.893922 10.176593 2.357262 4.544006 11.549472 11.779370 7.046369 4.043134 4.435769 5.673103 0.000000 6.282864 8.375173 6.785867 2.046536 14.057716 9.987677 8.492575 10.934799 7.612817 6.146646 5.351030 5.701944 11.311447 11.664099 3.949494 4.412624 3.328225 12.325590 12.659916 12.967489 6.082160 1.099488 14.883081 10.276154 10.243460 8.330653 8.362116 10.955828 11.594694 3.646504 4.499431 12.763193 13.301700 7.625118 5.666778 5.670317 7.146325 1.803233 0.000000 4.955433 7.551367 6.366946 2.134359 12.593666 8.839560 7.320893 9.664118 6.633735 5.226914 4.216783 5.128200 9.884989 10.466818 2.871527 4.094223 2.790822 10.839120 11.383812 11.553773 4.634017 1.107020 13.492850 9.283069 9.078277 6.981819 7.237074 9.482384 10.535958 2.355612 4.546069 11.194925 12.088928 7.047469 4.426823 4.043608 5.670107 1.813034 1.803143 0.000000 9.127989 9.340976 11.701322 13.948807 2.133514 6.649997 7.550166 5.208170 8.985055 10.128596 10.233692 11.443268 5.120565 4.229681 11.525234 12.612822 12.642596 4.091072 2.877474 2.775708 9.513514 14.266245 1.107865 6.822844 7.207077 7.641016 7.299771 6.117921 4.748760 11.752662 13.574103 4.514026 2.384711 10.813279 10.027166 10.270320 8.640585 13.851260 15.360983 14.029301 0.000000 8.270640 9.256536 11.463548 13.127943 2.133900 6.642848 7.193609 5.209996 8.670803 9.621487 9.489189 11.007764 5.126789 4.227178 10.678189 12.049288 11.894514 4.098104 2.872166 2.776085 8.422147 13.286276 1.108019 6.909086 7.371111 7.192052 6.741843 6.129931 4.746414 10.762408 13.063824 4.527615 2.376644 10.678299 8.845434 9.195754 7.473079 12.788603 14.372385 13.033472 1.808775 0.000000 9.525818 10.368408 12.658698 14.445080 2.048234 7.651672 8.340912 6.139864 9.844254 10.858982 10.759618 12.249741 5.719103 5.370806 11.971697 13.328468 13.195867 4.435004 3.962563 3.330419 9.667981 14.603899 1.100073 8.019959 8.191545 8.213960 8.062712 6.598841 6.052844 12.055089 14.342806 4.492145 3.681480 11.830550 10.210347 10.321512 8.683597 14.178945 15.697169 14.259426 1.804700 1.804950 0.000000 C18H20O5 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 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,13,14,6,18,19,7,16,15,8,20,17,9,12,11,10,2,3,5,4,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s9;s1s10;s3s10;s8;s8;s11;s12;s4s15s16;s13;s14;s5s18s19;s1;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s3;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5636407 0.0909769 0.0811066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 12601 LenP2D= 38931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.91D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.29063094460 -1072.40977951768 -0.119148573073 -1072.49982164510 -0.090042127430 -1071.79469330823 0.705128336878 -1072.58983602861 -0.795142720382 -1072.64667763080 -0.056841602191 -1072.64997556618 -0.003297935383 -1072.65019049930 -0.000214933121 -1072.65024556197 -0.000055062668 -1072.65025132494 -0.000005762971 -1072.65042309624 -0.000171771299 -1072.65042314711 -0.000000050866 -1072.65042347880 -0.000000331688 -1072.65042360199 -0.000000123190 -1072.65042364306 -0.000000041074 -1072.65042364470 -0.000000001645 -1072.65042364477 -0.000000000070 -1072.65042364480 -0.000000000025 -1072.65042364480 0.000000000000 -1072.65042364 19 1.067507220905e+03 -6.102001953972e+03 2.163153432890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213356. 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= 36585 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= 1.56D-14 1.00D-09 XBig12= 6.22D+02 1.57D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.33D+02 2.26D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D+00 6.82D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.66D-04 1.87D-03. 89 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.08D-07 2.79D-05. 13 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.37D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.44D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 620 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.582 -8.434 217.012 -6.168 -4.703 144.542 522.935 -13.645 454.595 -7.921 -19.805 276.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3952.100S 2018-03-17T14:56:34.000+01:00 -18.81393 -18.80785 -18.78797 -18.76346 -18.75869 -9.99248 -9.99134 -9.98401 -9.97737 -9.96885 -9.96398 -9.95849 -9.94881 -9.92292 -9.91550 -9.90326 -9.90241 -9.90103 -9.89995 -9.89933 -9.89818 -9.89714 -9.89017 -0.99086 -0.98424 -0.96933 -0.96289 -0.93330 -0.78383 -0.77271 -0.72200 -0.71029 -0.68738 -0.67621 -0.66993 -0.66540 -0.64672 -0.63036 -0.58621 -0.56133 -0.55015 -0.54808 -0.52186 -0.51035 -0.48867 -0.47820 -0.47477 -0.46534 -0.44449 -0.43504 -0.43046 -0.42875 -0.42576 -0.40960 -0.40748 -0.40287 -0.39635 -0.39472 -0.38935 -0.37847 -0.37413 -0.37172 -0.36882 -0.36135 -0.35511 -0.33996 -0.33091 -0.32489 -0.32335 -0.31343 -0.30621 -0.30429 -0.30179 -0.29611 -0.28890 -0.28626 -0.27455 -0.26424 -0.24395 -0.22230 -0.21239 -0.20694 -0.19472 -0.18373 -0.08785 -0.03394 -0.02730 -0.01959 -0.00264 0.02270 0.03101 0.04639 0.07066 0.08037 0.08813 0.09092 0.09555 0.09858 0.10381 0.10917 0.11823 0.13490 0.14068 0.14434 0.14663 0.14917 0.15352 0.15948 0.16016 0.16486 0.16688 0.16903 0.16958 0.17323 0.17615 0.18610 0.18914 0.19535 0.19948 0.20834 0.21641 0.21956 0.22280 0.22775 0.23280 0.23706 0.23856 0.24391 0.25377 0.26485 0.26924 0.27218 0.28243 0.29163 0.29329 0.29455 0.29884 0.30180 0.30635 0.30820 0.31352 0.32031 0.32886 0.33476 0.34295 0.34654 0.35106 0.35607 0.35870 0.36819 0.37537 0.38355 0.39048 0.39388 0.40149 0.40340 0.40852 0.41141 0.41647 0.41698 0.42811 0.42837 0.43117 0.44300 0.44351 0.44874 0.46279 0.47178 0.47874 0.48608 0.49872 0.50892 0.52358 0.52866 0.53386 0.55613 0.56475 0.58567 0.58761 0.58962 0.61390 0.62131 0.63881 0.64270 0.65850 0.67734 0.70555 0.72773 0.73025 0.73514 0.73814 0.74597 0.76085 0.78079 0.78601 0.79399 0.80359 0.80848 0.81054 0.82094 0.84301 0.85622 0.86486 0.88800 0.92050 0.92327 0.94389 0.95726 0.95948 0.97619 0.98761 1.00952 1.01846 1.02334 1.04074 1.04428 1.04465 1.04805 1.04925 1.05654 1.06474 1.08351 1.08797 1.09359 1.11700 1.12689 1.13084 1.14151 1.16630 1.16963 1.18402 1.19494 1.21392 1.22887 1.26564 1.28231 1.32051 1.36465 1.39206 1.42767 1.46449 1.53292 1.66600 1.71254 1.78817 1.80255 1.82013 22.26345 22.34550 22.49241 22.50060 22.51277 22.51414 22.53960 22.57048 22.58127 22.59653 22.63068 22.67530 22.69798 22.70243 22.71622 22.71978 22.77766 22.79065 41.51568 41.54459 41.56267 41.56566 41.57008 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 O O O O O 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 -0.278352 -0.344817 -0.398544 -0.249859 -0.269777 -0.560650 -0.476586 0.500641 0.223353 0.011576 0.247728 0.222459 -0.381236 -0.437829 -0.554738 -0.547343 0.384243 -0.362841 -0.356650 0.312887 -0.532262 -0.536625 -0.538293 0.229287 0.228141 0.259090 0.258293 0.233869 0.232689 0.253994 0.280655 0.246317 0.236752 0.380485 0.225450 0.225799 0.254213 0.221992 0.252881 0.222098 0.220593 0.217539 0.243379 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 O O O O O C C C C C C C C C C C C C C C C C C -0.278352 -0.344817 -0.018059 -0.249859 -0.269777 -0.103222 0.040797 0.500641 0.223353 0.011576 0.247728 0.222459 -0.147366 -0.205140 -0.300744 -0.266688 0.384243 -0.116525 -0.119898 0.312887 0.173199 0.160346 0.143219 0.00000 1.73516647e-01 -3.05899076e+00 -5.69883385e-01 3.22582475e+02 -8.43379260e+00 2.17011571e+02 -6.16815593e+00 -4.70299739e+00 1.44542193e+02 -2.9174 0.0002 0.0005 0.0009 4.0668 5.4729 16.5303 20.5747 28.9175 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 16.4382 20.3514 28.9001 36.9316 77.9581 81.0460 91.3011 119.2613 123.8991 141.3604 155.8065 168.9225 177.5374 203.3389 219.4452 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