Gaussian 09 GINC-KIMIK2021 CBGUSER 000218754 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 392.18409999999983 0 1 AuxInfo=1/0/N:10,12,11,14,20,19,13,16,15,17,21,22,18,1,8,9,5,6,7,4,2,3/E:(18,19)/CRV:5.3,6.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:43BrSSOOO1O1NN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s10;s10;s8s11;s12;s4s14;s8;s2s16;s4s9;s18;s19;s9;s1s20s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s17;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9527.inp" -scrdir="/scratch/" chk=000218754.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 000218754 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 79 32 32 16 16 16 16 14 14 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 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 3 17 5 6 7 15 18 43 13 16 33 18 21 11 12 23 24 13 25 26 14 27 28 29 30 15 31 32 34 35 17 36 37 38 39 19 20 40 22 41 22 42 1.8942 2.0575 1.8223 1.6745 1.4242 1.4236 1.4788 1.3545 0.9722 1.4967 1.4971 1.027 1.3666 1.36 1.5334 1.5347 1.1079 1.1076 1.5373 1.1096 1.1069 1.5326 1.108 1.1082 1.1117 1.1133 1.5242 1.1093 1.1093 1.1026 1.1026 1.5273 1.1173 1.114 1.1139 1.1084 1.4185 1.3872 1.0869 1.4062 1.093 1.4018 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 2 2 2 5 5 6 15 3 13 13 16 18 11 11 11 12 12 23 10 10 10 13 13 25 10 10 10 14 14 27 8 8 8 11 11 29 12 12 12 15 15 31 4 4 4 14 14 34 8 8 8 17 17 36 2 2 2 16 16 38 4 4 9 18 18 20 19 19 22 9 9 22 1 1 20 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 5 6 7 6 7 7 18 43 16 33 33 21 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 14 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 9 19 19 20 40 40 22 41 41 22 42 42 20 21 21 103.3891 97.8412 109.5779 109.823 105.8921 106.6939 123.7389 117.6917 117.2948 111.7722 109.6304 109.305 117.2575 111.1973 109.9203 110.0346 109.8267 109.8848 105.8386 110.9583 110.2416 110.0918 109.4013 110.3239 105.6923 111.1277 109.8542 109.7914 110.0196 110.0203 105.8952 109.0487 113.0696 107.7472 110.2369 109.8743 106.7881 110.674 110.7075 110.6937 109.7299 109.7345 105.161 102.1086 108.1083 108.1091 113.8544 113.8571 110.204 106.8618 113.0653 109.0926 111.1087 110.2991 106.425 110.4224 106.3574 110.6991 110.7056 112.4064 105.9947 119.8179 116.0345 124.1476 117.4104 120.0103 122.5792 119.1999 120.3519 120.4482 121.8837 115.967 122.1493 120.1463 119.7528 120.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 3 3 3 2 6 7 18 18 18 15 15 16 16 16 33 33 33 13 13 13 33 33 33 21 21 18 18 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 4 4 9 9 18 18 40 40 19 19 41 41 9 9 42 42 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 17 17 17 5 5 5 15 15 15 18 18 13 13 13 13 13 13 16 16 16 16 16 16 18 18 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 5 6 7 16 38 39 43 43 43 14 34 35 9 19 11 29 30 11 29 30 17 36 37 17 36 37 4 19 22 42 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 8 29 30 8 29 30 8 29 30 15 31 32 15 31 32 15 31 32 4 34 35 4 34 35 4 34 35 2 38 39 2 38 39 2 38 39 20 40 20 40 22 41 22 41 1 21 1 21 1 20 1 20 61.8576 171.8777 -49.1124 74.8921 -164.9437 -50.2422 129.472 16.4614 -117.0323 -179.9735 59.6736 -59.617 0.0317 -179.9741 -175.6974 -52.6859 65.085 -54.337 68.6745 -173.5546 -164.5211 72.926 -45.2778 73.9304 -48.6225 -166.8263 179.9978 0.0041 -0.0037 179.9964 179.915 58.5576 -57.6636 58.0792 -63.2781 -179.4993 -58.0977 -179.4551 64.3237 -179.9359 58.0762 -57.9899 -58.0457 179.9663 63.9003 57.9898 -63.9981 179.9358 -176.0071 59.3045 -58.1211 -54.1575 -178.8459 63.7285 61.7064 -62.982 179.5923 179.9672 -58.1362 58.0743 -58.1411 63.7554 179.9659 58.1544 -179.9491 -63.7385 179.764 -63.9761 63.5019 57.2953 173.5553 -58.9668 -57.7816 58.4783 -174.0437 174.2895 56.7729 -61.5521 -61.9424 -179.459 62.216 55.8301 -61.6865 179.9885 -179.9964 0.0057 -0.0025 179.9996 0.0004 -179.9992 179.9982 -0.0015 -179.9998 -0.0001 -0.0002 179.9996 -179.9985 0.0018 0.0015 -179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16471 NPrTT= 80308 LenC2= 10844 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.52D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00285 0.00319 0.00332 0.00347 0.00400 0.00418 0.00421 0.00449 0.00599 0.00737 0.00946 0.01329 0.01951 0.02036 0.02059 0.02092 0.02126 0.02150 0.02175 0.02294 0.03205 0.03478 0.03496 0.03614 0.03689 0.03986 0.04216 0.04651 0.04790 0.04797 0.04811 0.04912 0.05332 0.05377 0.05491 0.05539 0.05827 0.05944 0.08179 0.08286 0.08316 0.08350 0.08628 0.08759 0.09141 0.11067 0.11660 0.12082 0.12182 0.12213 0.12227 0.12447 0.12643 0.12685 0.13387 0.13496 0.14310 0.15935 0.16001 0.16020 0.16180 0.17701 0.18767 0.19959 0.20843 0.21771 0.21901 0.21914 0.21929 0.21983 0.22274 0.22345 0.22653 0.22930 0.23204 0.23672 0.23989 0.24627 0.25000 0.25047 0.26657 0.28026 0.28905 0.29036 0.29156 0.29526 0.29806 0.30664 0.31388 0.31989 0.32256 0.32342 0.32443 0.32652 0.32675 0.32706 0.32763 0.32797 0.32814 0.32829 0.32864 0.32886 0.32947 0.33402 0.33406 0.33778 0.34133 0.34489 0.35156 0.35589 0.37422 0.40553 0.43384 0.44087 0.45399 0.47474 0.51018 0.52829 0.53448 0.54816 0.61060 1.01556 RFO step: Lambda=-1.46659814D-07. 1 2 0.00135699 0.00000085 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.70145 4.71009 3.55167 3.53818 3.05069 3.04709 2.81491 2.61547 1.89340 2.78799 2.77893 1.94404 2.56626 2.58007 2.91961 2.91969 2.09700 2.09683 2.91226 2.09257 2.09896 2.92236 2.09727 2.09711 2.11267 2.09414 2.88918 2.09209 2.09196 2.09029 2.09012 2.90381 2.10692 2.09153 2.09138 2.09106 2.68753 2.65507 2.06458 2.67777 2.06658 2.65965 2.06826 1.64373 1.74612 1.95525 1.91549 1.90203 1.77312 2.12406 2.04464 1.87218 2.04787 1.97633 1.98095 2.06450 1.96930 1.90861 1.91288 1.90560 1.90726 1.85679 1.96424 1.92089 1.90578 1.89775 1.90983 1.86256 1.96538 1.90719 1.90591 1.91249 1.91309 1.85659 1.94477 1.95308 1.88072 1.90934 1.91435 1.85922 1.94797 1.91907 1.91882 1.90411 1.90546 1.86651 1.85974 1.89905 1.89942 1.96060 1.95980 1.88377 1.90185 1.98541 1.88871 1.90498 1.91000 1.87176 1.94724 1.85603 1.87585 1.94934 1.95334 1.87712 2.08775 2.04122 2.15422 2.06001 2.09537 2.12781 2.07040 2.10454 2.10825 2.12724 2.03767 2.11827 2.10037 2.09281 2.09001 1.06432 3.07733 -0.79072 1.54771 -2.60604 -0.59982 1.45168 -0.60128 -2.86370 -3.12862 1.03687 -1.01167 -0.00260 3.13838 3.05510 -1.08410 0.95420 -0.86722 1.27677 -2.96812 -2.92188 1.23166 -0.84643 1.00242 -1.12723 3.07788 3.13989 -0.00106 -0.00016 -3.14144 3.12796 1.00826 -1.03080 1.00354 -1.11616 3.12796 -1.02562 3.13787 1.09880 -3.13269 1.02093 -1.00327 -1.00657 -3.13614 1.12285 1.01773 -1.11183 -3.13603 -3.13525 0.97909 -1.05425 -1.00242 3.11192 1.07857 1.02582 -1.14303 3.10681 3.14097 -1.02665 1.02386 -1.01565 1.09992 -3.13275 1.01561 3.13118 -1.10149 3.13556 -1.06963 1.05756 1.01132 3.08932 -1.06668 -1.02279 1.05521 -3.10078 3.06992 0.99523 -1.11057 -1.03566 -3.11035 1.06704 1.00781 -1.06688 3.11051 -3.13957 0.00095 0.00139 -3.14128 -0.00050 3.14077 -3.14100 0.00027 3.14053 -0.00062 -0.00074 3.14130 -3.14016 0.00099 0.00111 -3.14093 0.00000 0.00008 -0.00001 -0.00004 0.00013 -0.00025 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00008 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 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0.00004 0.00003 0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 0.00001 0.00006 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00009 -0.00011 -0.00002 -0.00009 -0.00010 -0.00001 -0.00008 -0.00010 -0.00026 -0.00024 -0.00033 -0.00026 -0.00024 -0.00032 -0.00020 -0.00018 -0.00026 -0.00010 0.00005 -0.00009 0.00006 0.00007 0.00020 -0.00008 0.00005 0.00025 0.00017 0.00011 0.00004 -0.00050 -0.00042 0.00033 0.00040 -0.00001 0.00076 -0.00004 -0.00017 0.00025 -0.00036 0.00013 0.00002 0.00001 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00019 -0.00059 0.00018 -0.00022 0.00035 0.00018 0.00002 -0.00024 -0.00010 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00005 -0.00007 0.00001 0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00004 0.00010 -0.00005 0.00000 -0.00002 -0.00007 -0.00003 0.00004 0.00003 0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00044 0.00006 -0.00008 -0.00047 -0.00048 -0.00048 0.00024 0.00089 0.00059 -0.00048 -0.00044 -0.00042 -0.00003 0.00003 -0.00018 -0.00017 -0.00015 -0.00027 -0.00025 -0.00023 -0.00014 -0.00026 -0.00023 -0.00004 -0.00015 -0.00012 -0.00008 -0.00015 0.00034 -0.00034 -0.00008 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00009 0.00008 0.00007 0.00005 0.00004 0.00003 0.00006 0.00006 0.00005 0.00028 0.00032 0.00024 0.00022 0.00026 0.00018 0.00025 0.00029 0.00021 -0.00021 -0.00022 -0.00022 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00020 -0.00005 -0.00015 -0.00008 -0.00005 -0.00015 -0.00007 -0.00006 -0.00016 -0.00008 -0.00037 -0.00030 -0.00040 -0.00031 -0.00023 -0.00033 -0.00028 -0.00021 -0.00031 -0.00011 0.00003 -0.00005 0.00009 0.00005 0.00017 -0.00009 0.00004 0.00021 0.00014 0.00008 0.00001 -0.00041 -0.00035 0.00030 0.00037 3.70144 4.71084 3.55163 3.53801 3.05094 3.04673 2.81504 2.61549 1.89341 2.78803 2.77898 1.94405 2.56628 2.58007 2.91960 2.91969 2.09700 2.09683 2.91225 2.09257 2.09896 2.92235 2.09727 2.09711 2.11265 2.09414 2.88916 2.09208 2.09197 2.09027 2.09011 2.90376 2.10694 2.09152 2.09142 2.09105 2.68753 2.65506 2.06458 2.67776 2.06658 2.65964 2.06826 1.64390 1.74632 1.95466 1.91567 1.90180 1.77347 2.12424 2.04466 1.87194 2.04777 1.97631 1.98097 2.06452 1.96930 1.90858 1.91289 1.90559 1.90727 1.85680 1.96421 1.92087 1.90579 1.89773 1.90988 1.86257 1.96535 1.90722 1.90590 1.91249 1.91309 1.85658 1.94474 1.95305 1.88070 1.90938 1.91435 1.85926 1.94798 1.91907 1.91880 1.90410 1.90548 1.86652 1.85969 1.89898 1.89943 1.96062 1.95986 1.88378 1.90184 1.98542 1.88867 1.90507 1.90995 1.87176 1.94722 1.85597 1.87582 1.94937 1.95337 1.87716 2.08780 2.04120 2.15419 2.06002 2.09537 2.12780 2.07040 2.10453 2.10825 2.12723 2.03769 2.11827 2.10037 2.09280 2.09001 1.06476 3.07739 -0.79080 1.54723 -2.60652 -0.60030 1.45192 -0.60039 -2.86312 -3.12910 1.03643 -1.01209 -0.00263 3.13841 3.05492 -1.08427 0.95406 -0.86748 1.27651 -2.96835 -2.92202 1.23140 -0.84665 1.00238 -1.12738 3.07775 3.13980 -0.00120 0.00019 3.14140 3.12788 1.00825 -1.03083 1.00349 -1.11615 3.12796 -1.02568 3.13787 1.09879 -3.13260 1.02101 -1.00320 -1.00652 -3.13610 1.12288 1.01780 -1.11178 -3.13599 -3.13497 0.97941 -1.05402 -1.00220 3.11217 1.07875 1.02607 -1.14274 3.10702 3.14076 -1.02687 1.02364 -1.01583 1.09973 -3.13295 1.01543 3.13099 -1.10169 3.13551 -1.06978 1.05749 1.01127 3.08917 -1.06675 -1.02285 1.05505 -3.10086 3.06955 0.99493 -1.11096 -1.03596 -3.11058 1.06670 1.00753 -1.06709 3.11020 -3.13968 0.00098 0.00134 -3.14119 -0.00045 3.14094 -3.14109 0.00030 3.14074 -0.00048 -0.00066 3.14131 -3.14058 0.00064 0.00141 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000022 0.006497 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200696e-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 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 3 17 5 6 7 15 18 43 13 16 33 18 21 11 12 23 24 13 25 26 14 27 28 29 30 15 31 32 34 35 17 36 37 38 39 19 20 40 22 41 22 42 1.9587 2.4925 1.8795 1.8723 1.6144 1.6124 1.4896 1.384 1.0019 1.4753 1.4705 1.0287 1.358 1.3653 1.545 1.545 1.1097 1.1096 1.5411 1.1073 1.1107 1.5464 1.1098 1.1097 1.118 1.1082 1.5289 1.1071 1.107 1.1061 1.106 1.5366 1.1149 1.1068 1.1067 1.1065 1.4222 1.405 1.0925 1.417 1.0936 1.4074 1.0945 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 2 2 2 5 5 6 15 3 13 13 16 18 11 11 11 12 12 23 10 10 10 13 13 25 10 10 10 14 14 27 8 8 8 11 11 29 12 12 12 15 15 31 4 4 4 14 14 34 8 8 8 17 17 36 2 2 2 16 16 38 4 4 9 18 18 20 19 19 22 9 9 22 1 1 20 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 5 6 7 6 7 7 18 43 16 33 33 21 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 14 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 9 19 19 20 40 40 22 41 41 22 42 42 20 21 21 94.179 100.0454 112.0273 109.7495 108.9781 101.5925 121.6999 117.1491 107.2682 117.3341 113.2352 113.4999 118.2869 112.8324 109.3553 109.5998 109.1829 109.2781 106.3862 112.5427 110.059 109.193 108.7332 109.4252 106.7169 112.6079 109.2742 109.2004 109.5775 109.6119 106.3746 111.427 111.9034 107.757 109.3969 109.6842 106.5254 111.6104 109.9548 109.9403 109.0977 109.175 106.943 106.5553 108.8075 108.8287 112.3342 112.2882 107.9321 108.9682 113.7557 108.2154 109.1472 109.4349 107.244 111.5685 106.343 107.4782 111.6888 111.9181 107.5509 119.6193 116.9532 123.4274 118.0299 120.0558 121.9143 118.6252 120.581 120.7938 121.8818 116.7501 121.3681 120.3421 119.9091 119.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 3 3 3 2 6 7 18 18 18 15 15 16 16 16 33 33 33 13 13 13 33 33 33 21 21 18 18 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 4 4 9 9 18 18 40 40 19 19 41 41 9 9 42 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 17 17 17 5 5 5 15 15 15 18 18 13 13 13 13 13 13 16 16 16 16 16 16 18 18 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 5 6 7 16 38 39 43 43 43 14 34 35 9 19 11 29 30 11 29 30 17 36 37 17 36 37 4 19 22 42 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 8 29 30 8 29 30 8 29 30 15 31 32 15 31 32 15 31 32 4 34 35 4 34 35 4 34 35 2 38 39 2 38 39 2 38 39 20 40 20 40 22 41 22 41 1 21 1 21 1 20 1 60.9809 176.3182 -45.3051 88.6771 -149.315 -34.367 83.1753 -34.4509 -164.0782 -179.2565 59.4083 -57.9645 -0.1492 179.8159 175.0445 -62.1143 54.6719 -49.6879 73.1533 -170.0605 -167.4115 70.5688 -48.4966 57.4344 -64.5853 176.3493 179.9023 -0.0605 -0.0089 180.0087 179.219 57.7693 -59.0607 57.4986 -63.9511 179.219 -58.7638 179.7865 62.9566 -179.49 58.4947 -57.4832 -57.6723 -179.6876 64.3345 58.3118 -63.7034 -179.6813 -179.6365 56.0978 -60.4043 -57.4347 178.2996 61.7976 58.7751 -65.4906 178.0073 179.9641 -58.8227 58.6631 -58.1924 63.0209 -179.4934 58.1902 179.4034 -63.1108 179.6543 -61.2852 60.594 57.9443 177.0048 -61.116 -58.6015 60.4591 -177.6617 175.8936 57.0225 -63.6308 -59.3388 -178.21 61.1368 57.7435 -61.1277 178.219 -179.8842 0.0545 0.0795 -179.9818 -0.0285 179.9528 -179.966 0.0152 179.939 -0.0354 -0.0422 179.9833 -179.918 0.0566 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.18409999999983 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6.697721 2.200799 1.106044 9.131438 10.151952 2.717694 4.055020 5.025759 3.943465 4.972574 4.797112 4.458756 5.483258 5.188695 2.606229 3.156495 6.819779 7.059251 2.538956 3.102300 7.671055 1.788918 0.000000 16.201200 3.001941 3.354175 10.392728 4.278081 4.762820 2.631765 2.174062 11.996408 5.436464 4.343057 6.818978 2.935008 7.987332 9.320088 1.114935 2.174441 11.683410 12.749221 14.052023 13.332952 14.318309 5.618026 5.378402 4.801140 4.514732 6.937247 7.118472 2.829822 3.258378 7.963050 8.121008 2.556063 9.605716 9.465357 0.000000 15.887166 2.989207 4.478499 10.054660 5.357355 5.763413 4.228472 2.098818 11.687122 5.133916 4.102092 6.525990 2.686392 7.660299 9.003151 1.106792 2.172099 11.352023 12.404393 13.713058 13.027701 13.997383 5.007751 5.352187 4.257609 4.654724 6.892552 6.622607 3.073154 2.423122 7.822796 7.585085 2.988866 9.136126 9.329373 1.788767 0.000000 16.574817 2.434702 4.180516 11.156129 4.215781 5.533612 4.539410 2.703451 12.393566 6.338254 4.926178 7.401623 4.036955 8.790085 9.894796 2.200686 1.106713 12.326649 13.534402 14.737846 13.660616 14.790491 6.428972 6.800897 4.663603 5.168994 7.569031 7.227858 4.742776 4.143469 9.142419 8.861401 2.996045 9.835160 10.082337 3.110357 2.542539 0.000000 16.873120 2.450727 2.947975 11.459428 2.716912 4.485734 3.110674 2.759219 12.682694 6.583501 5.125721 7.658458 4.204544 9.074199 10.181336 2.203427 1.106542 12.629969 13.848873 15.051332 13.948982 15.091770 6.912794 6.820207 5.160717 5.040477 7.607037 7.681339 4.588249 4.679373 9.261031 9.321973 2.560963 10.269648 10.205636 2.545640 3.107725 1.785449 0.000000 5.129327 15.152542 15.878325 2.612634 16.216563 17.331993 14.736480 11.210799 3.421525 7.340327 8.792648 6.348328 9.866820 4.847710 4.096778 12.372137 13.623736 2.184628 1.092528 2.188744 3.879915 3.434717 7.286458 7.287198 9.045404 9.039780 6.679336 6.688650 9.810857 9.851257 4.753042 4.765994 11.400191 4.542650 4.539162 12.623299 12.266693 13.583314 13.904281 0.000000 3.059941 17.402766 18.118009 4.562973 18.313775 19.612158 16.983817 13.379855 3.926119 9.546151 10.905339 8.357563 12.109678 6.978755 5.864535 14.622644 15.793789 3.426577 2.175629 1.093590 3.439235 2.188728 9.574891 9.569872 11.055461 11.046945 8.532877 8.547912 12.116264 12.152710 6.996298 7.014866 13.483501 6.061450 6.049323 14.918340 14.571864 15.689634 16.009684 2.538975 0.000000 3.050849 15.877944 16.576510 4.467443 16.350547 18.169186 15.600321 11.801255 2.099315 8.465346 9.382259 6.946031 10.860070 6.210713 4.682044 13.222550 14.080853 3.313626 3.882568 3.445289 1.094475 2.186866 8.804158 8.797013 9.273219 9.268453 6.778516 6.793367 11.122329 11.132583 6.642245 6.658253 11.672830 4.402271 4.380921 13.678235 13.390963 13.829482 14.104509 4.973433 4.360451 0.000000 19.986848 3.628250 2.371335 14.683484 1.001942 2.845824 3.540613 6.082812 15.839336 9.846907 8.414498 10.905268 7.460411 12.317862 13.398190 5.257026 4.079855 15.833380 17.058724 18.243956 17.074010 18.244866 10.229284 9.941826 8.508722 8.165309 10.720608 10.978785 7.609002 7.937859 12.407692 12.631476 5.752494 13.529903 13.311387 5.097348 6.003522 4.641506 3.389973 17.118997 19.206954 17.169133 0.000000 0.9138576 0.0218285 0.0217323 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= 248 248 248 248 248 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 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= 16471 NPrTT= 80308 LenC2= 10695 LenP2D= 32216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.58D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1725.53089551934 -1725.23056372902 0.300331790323 -1725.95241480742 -0.721851078395 -1723.60507085025 2.347343957168 -1726.15570552083 -2.550634670582 -1726.23499862336 -0.079293102535 -1726.25444756105 -0.019448937689 -1726.25794548189 -0.003497920841 -1726.25813196318 -0.000186481282 -1726.25820050329 -0.000068540117 -1726.25820229375 -0.000001790461 -1726.25820262806 -0.000000334309 -1726.25820265770 -0.000000029639 -1726.25820266350 -0.000000005794 -1726.25820266431 -0.000000000814 -1726.25820266435 -0.000000000044 -1726.25820266428 0.000000000073 -1726.25820266 17 1.713081330467e+03 -7.755044855415e+03 2.467062417140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=774092697. IVT= 255507 IEndB= 255507 NGot= 939524096 MDV= 176407260 LenX= 176407260 LenY= 176328978 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= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.78680542e-02 -3.57826098e-01 -2.95189701e-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 35 16 16 8 8 8 8 7 7 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 -0.023209838 -0.007697806 -0.002469484 0.000917244 0.046680068 -0.080280631 -0.021582834 -0.056998833 -0.100094423 0.006738654 0.005275144 0.002207765 -0.014810797 -0.061184011 -0.019053412 0.199404891 0.078570175 0.042501817 -0.152708255 0.008227380 0.150207133 0.002836455 0.016857439 0.008145476 0.004277755 0.007467823 0.003504000 -0.000255251 -0.004323858 -0.001223159 0.002710843 0.006480371 -0.001146787 0.000364955 0.003317608 0.001454969 0.003049961 -0.006918842 -0.012022993 0.001816923 -0.003490619 -0.001948430 -0.000676949 0.011766690 0.005968392 -0.012321959 -0.002989303 0.000200936 -0.017978191 -0.012440273 -0.004192213 -0.012437819 -0.006847216 -0.002663121 0.007126835 -0.000999820 -0.000950288 -0.010582905 0.005674187 0.003489844 0.002480030 -0.005328634 -0.002822661 0.009837909 -0.001435459 -0.001322025 -0.000089064 0.000154884 -0.001556889 -0.000357123 -0.000892271 0.001438873 0.001112776 0.002164521 0.001032505 0.000395510 -0.001079877 0.002907941 0.000425869 -0.000466363 0.001374118 0.000385891 0.000830565 -0.000985195 0.000307629 -0.000689141 0.003380815 0.000028371 -0.003414279 0.000873445 -0.000569791 -0.003216969 -0.000845535 -0.000585389 -0.002649936 -0.001974911 -0.000789286 -0.005138774 0.000688099 0.002443600 -0.002859414 -0.001346865 0.002471398 -0.002634211 -0.001717678 -0.000167759 0.000240950 -0.004131643 -0.000532758 -0.005814881 -0.002074289 0.002503202 0.002729186 0.005714678 0.002184809 0.003236310 0.002044459 0.001108261 0.003008123 0.001444071 -0.000874938 0.000137172 0.000126870 -0.001403676 0.002573007 0.001366804 0.017004812 -0.005880812 0.004749624 0.199404891 0.030981878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.36984913947 -1726.36986791838 -0.000018778914 -1726.36984672337 0.000021195007 -1726.36986658245 -0.000019859078 -1726.36986849785 -0.000001915403 -1726.36986935272 -0.000000854863 -1726.36986939411 -0.000000041392 -1726.36986940913 -0.000000015021 -1726.36986940949 -0.000000000358 -1726.36986940961 -0.000000000125 -1726.36986940959 0.000000000027 -1726.36986941 11 1.710939474589e+03 -7.616610641892e+03 2.399700658476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=774092697. IVT= 255507 IEndB= 255507 NGot= 939524096 MDV= 176407260 LenX= 176407260 LenY= 176328978 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= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 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 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 -88.317036 -88.122744 -18.814807 -18.806403 -18.805347 -18.804263 -14.017658 -14.015125 -10.007415 -9.971926 -9.959582 -9.955272 -9.951322 -9.945289 -9.943617 -9.939713 -9.933949 -9.908564 -9.907052 -9.906738 -9.904619 -7.907762 -7.721492 -5.928082 -5.926622 -5.923830 -5.745834 -5.741071 -5.729775 -1.012113 -0.989313 -0.928985 -0.918620 -0.881244 -0.850641 -0.781786 -0.751509 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1.21454 0.78868 1.00193 1.30002 1.35730 0.24013 0.48250 0.54813 0.01021 0.02266 0.02134 0.74117 1.22715 0.98006 1.00696 1.09945 0.90096 1.79451 1.80364 1.79294 0.21194 0.21105 0.21376 0.64246 0.75233 0.59578 0.51055 0.79540 0.65978 0.74118 1.22717 0.97942 1.00517 1.18730 0.57561 1.79557 1.79420 1.79780 0.20830 0.21073 0.21000 0.69096 0.64576 0.69445 0.24805 0.49151 0.49793 1.13234 0.85933 0.94679 0.90138 0.96725 1.19361 1.26851 0.15838 0.38831 0.44293 1.13267 0.85919 0.96626 0.96372 1.12166 0.95383 1.25398 0.41413 0.38203 0.51822 1.13291 0.85882 0.98850 1.01305 0.87400 1.16493 1.20446 0.30900 0.47393 0.47777 1.13290 0.85885 0.98705 1.01583 1.01902 1.20690 1.02041 0.38023 0.49055 0.37828 1.15931 0.83108 0.83130 0.74368 0.91747 0.94502 1.18708 0.08973 0.13780 0.43512 1.15969 0.83039 0.88303 0.73470 1.06936 0.97655 0.90085 0.14541 0.07249 0.27638 1.17430 0.81424 0.72323 0.62129 0.85464 0.88631 0.91358 0.04653 0.14717 0.18518 1.17429 0.81420 0.72338 0.62425 0.85487 0.88276 0.92155 0.06241 0.14499 0.19214 1.17430 0.81425 0.72258 0.62291 0.85428 0.88696 0.91350 0.05442 0.14603 0.18386 1.17434 0.81425 0.73239 0.62389 0.81207 0.88756 0.92632 0.03418 0.14378 0.22022 1.17427 0.81419 0.72379 0.62118 0.85311 0.89204 0.92484 0.05348 0.14358 0.19660 1.17444 0.81411 0.74815 0.62527 0.75242 0.87439 0.94783 0.03253 0.11627 0.20255 1.17434 0.81426 0.73386 0.60466 0.79622 0.89493 0.94003 0.00032 0.13081 0.18531 1.17435 0.81414 0.71644 0.82359 0.79061 0.90309 0.94253 0.11013 0.20264 0.26811 1.17442 0.81417 0.78497 0.25185 0.83057 0.87425 0.82313 0.00740 0.09250 0.17563 1.17434 0.81415 0.75329 0.52079 0.89621 0.92030 0.81174 -0.01212 0.20781 0.23058 1.17443 0.81413 0.76237 0.48811 0.94466 0.88382 0.77419 0.06645 -0.00614 0.17912 1.17442 0.81415 0.76801 0.49070 0.85571 0.93270 0.79829 0.10609 0.17460 0.19470 1.17449 0.81405 0.74603 0.65232 0.78913 0.89728 0.85547 -0.00539 0.00599 0.22802 0.51313 0.29260 0.51319 0.28969 0.51206 0.26922 0.51290 0.29688 0.51320 0.29132 0.51319 0.29052 0.51117 0.28465 0.51470 0.26672 0.51187 0.27465 0.51201 0.27486 0.50162 0.22814 0.51299 0.26315 0.51286 0.26300 0.50679 0.24719 0.51274 0.26728 0.50264 0.20299 0.50243 0.20362 0.50956 0.22896 0.51106 0.22833 0.51320 0.22949 0.47509 0.14885 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 Br S S O O O O N N 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 0.012584 0.060116 0.998866 -0.258826 -0.565688 -0.497377 -0.490028 -0.277594 -0.048862 -0.366472 -0.394851 -0.373066 -0.368992 -0.397076 -0.287956 -0.274730 -0.745640 0.171129 -0.317090 -0.081149 -0.309377 -0.157378 0.194265 0.197115 0.218718 0.190221 0.195477 0.196290 0.204184 0.218573 0.213480 0.213129 0.270241 0.223855 0.224141 0.246016 0.219980 0.294364 0.293958 0.261477 0.260612 0.257308 0.376055 0.00000 -1.02688816e+00 8.99392466e-02 -1.02937298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6101 0.2286 -2.6164 3.7028 -216.4090 -154.3312 -164.0773 -21.2290 -30.9598 2.0582 -38.1365 23.9413 14.1952 -21.2290 -30.9598 2.0582 -477.2513 -27.9941 -49.8412 -42.3420 -72.0989 -216.9169 -85.0061 -7.2212 -16.0529 -9.2988 -51804.4049 -995.1739 -775.2601 -3563.0020 -3045.6835 -1023.9081 -0.9914 -551.1844 -22.9541 -7605.1557 -8366.1432 -291.8524 208.9886 -183.2930 -347.7258 0 -1726.3698694 7.404E-9 4.633E-5 -28.353522,17.7997688,10.5537533,-15.7832564,-23.0178373,1.5302435 C01[X(C13H21Br1N2O4S2)] -1.0268882 0.0899392 -1.029373 @ -0.000000039 -0.000000611 0.000003721 -0.000008971 0.000022932 -0.000074269 -0.000328580 -0.000134702 0.000228821 -0.000013585 0.000018722 0.000003089 0.000001931 0.000041627 0.000018840 0.000127683 0.000063151 -0.000003387 0.000192840 0.000011033 -0.000159989 -0.000001250 -0.000017762 -0.000007558 -0.000007325 -0.000000236 -0.000008119 -0.000000663 0.000002162 -0.000003039 0.000008056 -0.000004063 0.000001961 0.000000682 -0.000001612 0.000001730 -0.000012559 0.000016958 0.000004323 -0.000001326 0.000000493 -0.000006348 0.000026550 -0.000021422 0.000003469 0.000017243 0.000003132 0.000000545 -0.000021742 0.000008945 -0.000000075 0.000002552 0.000008230 -0.000006449 -0.000000725 0.000000390 -0.000003194 0.000001518 0.000001420 0.000001758 -0.000001647 -0.000016863 0.000036625 0.000000000 0.000000170 -0.000004358 0.000001118 -0.000002192 -0.000009493 0.000000125 0.000005336 -0.000002945 -0.000000446 -0.000004127 -0.000000023 -0.000002077 0.000000755 0.000004334 -0.000001738 0.000001823 0.000004223 0.000000343 -0.000005541 0.000001779 0.000005466 0.000001648 -0.000003531 -0.000001584 -0.000002545 -0.000010492 -0.000001210 0.000005203 -0.000004036 0.000002597 0.000000280 -0.000008512 -0.000001247 -0.000007826 0.000002863 -0.000004354 -0.000000954 0.000004144 0.000000927 0.000002999 0.000001126 -0.000003476 0.000004137 0.000004423 0.000001507 -0.000007832 -0.000009475 0.000007188 -0.000010212 -0.000005215 0.000006864 0.000005122 0.000010958 0.000000167 0.000005406 -0.000010090 -0.000000398 0.000004540 -0.000006191 -0.000001211 0.000000264 0.000001249 0.000010794 0.000001620 0.000006810 392.18409999999983 AuxInfo=1/0/N:10,12,11,14,20,19,13,16,15,17,21,22,18,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,11.3,12.3,13.3,16.2,18.1;2.1,3.1,4.3/rA:43BrS1S3OOO1O1NN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s12;s4s14;s8;s2s16;s4s9;s18;s19;s9;s1s20s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s17;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218754 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H21BrN2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.18409999999983 0 1 AuxInfo=1/0/N:10,12,11,14,20,19,13,16,15,17,21,22,18,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,11.3,12.3,13.3,16.2,18.1;2.1,3.1,4.3/rA:43BrS1S3OOO1O1NN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s12;s4s14;s8;s2s16;s4s9;s18;s19;s9;s1s20s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s17;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15644.inp" -scrdir="/scratch/" chk=000218754-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 000218754 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 79 32 32 16 16 16 16 14 14 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 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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| 0.000371 0.000060 0.090805 0.025726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.6006536926 279 631 279 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 392.18409999999983 AuxInfo=1/0/N:10,12,11,14,20,19,13,16,15,17,21,22,18,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,11.3,12.3,13.3,16.2,18.1;2.1,3.1,4.3/rA:43BrS1S3OOO1O1NN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s12;s4s14;s8;s2s16;s4s9;s18;s19;s9;s1s20s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s17;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.529739 0.000000 19.229211 2.492470 0.000000 6.094270 12.850338 13.589715 0.000000 19.136623 3.368388 1.872326 13.799527 0.000000 20.794962 3.440458 1.614358 15.097295 2.842129 0.000000 18.171368 3.395365 1.612449 12.512668 2.705355 2.818121 0.000000 14.436105 4.142222 5.012911 8.817019 5.284886 6.563251 4.423716 0.000000 4.219702 14.313973 15.034217 2.370158 14.987733 16.600432 14.012139 10.217501 0.000000 10.836742 7.876504 8.655380 4.991228 8.978290 10.161883 7.690735 3.870821 6.648465 0.000000 11.958233 6.604397 7.398890 6.345905 7.572555 8.954121 6.558022 2.492553 7.738662 1.544991 0.000000 9.410319 9.161274 9.922257 3.817901 10.046601 11.472001 8.964871 5.066671 5.195813 1.545036 2.574233 0.000000 13.353936 5.330085 6.163848 7.557534 6.620552 7.658029 5.346338 1.475340 9.143195 2.566632 1.541101 3.948284 0.000000 8.347470 10.436306 11.191428 2.419546 11.439178 12.700865 10.156583 6.406996 4.239893 2.572090 3.953919 1.546446 5.138612 0.000000 6.910358 11.694713 12.438197 1.489584 12.532267 13.982478 11.418718 7.610297 2.738771 3.926619 5.117934 2.543724 6.455748 1.528887 0.000000 15.806718 2.831429 3.866953 10.068291 4.519230 5.321354 3.483655 1.470547 11.587763 5.078877 3.855153 6.402060 2.516261 7.649199 8.934488 0.000000 16.786044 1.879463 3.229170 11.232966 3.506824 4.670814 3.448386 2.448008 12.575940 6.293328 4.908347 7.471023 3.815244 8.827287 10.008256 1.536631 0.000000 4.710265 14.105998 14.835482 1.384049 14.956471 16.363039 13.762245 10.040558 1.358007 6.274300 7.551056 4.981382 8.835543 3.716310 2.452744 11.335436 12.445416 0.000000 4.246394 15.228798 15.954297 2.392186 16.167857 17.450446 14.839933 11.207913 2.448395 7.370636 8.737982 6.201832 9.934139 4.804113 3.749638 12.447037 13.623340 1.422178 0.000000 2.940868 16.503546 17.221531 3.669205 17.359554 18.736048 16.111890 12.452450 2.832548 8.654686 9.966255 7.400944 11.221073 6.083303 4.876464 13.728780 14.860421 2.423761 1.405000 0.000000 2.926878 15.625005 16.334934 3.607949 16.230444 17.908968 15.314537 11.530012 1.365313 8.006270 9.062546 6.538555 10.486593 5.603600 4.103679 12.915377 13.868670 2.337848 2.788504 2.442940 0.000000 1.958721 16.684387 17.395608 4.136016 17.382833 18.948408 16.329730 12.594456 2.423791 8.930273 10.105727 7.539701 11.467140 6.414340 5.011494 13.940467 14.968873 2.752212 2.426840 1.417014 1.407427 0.000000 11.039069 7.901812 8.924059 5.098808 9.399325 10.375819 8.051151 4.157657 6.918643 1.109685 2.180554 2.178359 2.790800 2.794108 4.213402 5.192499 6.451100 6.420173 7.415371 8.735847 8.275654 9.113469 0.000000 11.029519 8.074468 8.594111 5.103138 9.024718 10.054010 7.469800 4.172057 6.915659 1.109592 2.183647 2.179526 2.804576 2.800629 4.218660 5.248377 6.579758 6.419703 7.413991 8.731258 8.269743 9.106848 1.776884 0.000000 11.938150 6.633505 7.700937 6.544676 7.745366 9.265273 7.061799 2.714420 7.742943 2.187872 1.107339 2.811044 2.167333 4.250618 5.242489 4.084397 4.894514 7.672967 8.912615 10.086059 9.030061 10.132263 2.545095 3.102483 0.000000 11.928987 6.839009 7.316084 6.543466 7.290037 8.902772 6.389141 2.737104 7.739832 2.179223 1.110723 2.809020 2.178821 4.249247 5.244190 4.153829 5.065529 7.669451 8.906976 10.078686 9.024873 10.125038 3.095436 2.530825 1.779740 0.000000 9.362083 9.337979 9.868608 4.128343 9.842170 11.440387 8.850886 5.196270 5.184965 2.179652 2.805454 1.109830 4.243232 2.184815 2.775689 6.592376 7.580453 5.148554 6.428934 7.542213 6.473962 7.554601 3.093878 2.531854 3.135615 2.582484 0.000000 9.380702 9.181472 10.149792 4.132588 10.178101 11.717018 9.340106 5.177092 5.196259 2.178632 2.796286 1.109744 4.228560 2.185195 2.776175 6.541024 7.460778 5.158110 6.440098 7.556604 6.488420 7.570507 2.533622 3.093918 2.576198 3.130332 1.776987 0.000000 13.507303 5.624923 6.092123 7.620347 6.707893 7.525799 5.038340 2.158026 9.336198 2.782639 2.183862 4.232773 1.117973 5.244797 6.631105 2.847404 4.284452 8.930577 9.954016 11.270110 10.687168 11.599820 3.091163 2.557720 3.092960 2.549384 4.439808 4.763201 0.000000 13.530607 5.346545 6.525522 7.648648 7.163607 7.931158 5.852111 2.098074 9.352803 2.817386 2.180260 4.248414 1.108171 5.273173 6.648460 2.723748 4.044485 8.956736 9.987873 11.302201 10.703886 11.624096 2.584842 3.162564 2.511405 3.096158 4.787809 4.423101 1.784011 0.000000 8.581255 10.600982 11.158946 2.628558 11.489554 12.629770 10.005269 6.607255 4.633831 2.814592 4.257136 2.187626 5.275947 1.107085 2.161183 7.777346 9.047663 3.942161 4.855599 6.176721 5.959775 6.643015 3.132161 2.587123 4.796785 4.451784 2.541916 3.102626 5.144385 5.479544 0.000000 8.602226 10.462738 11.408217 2.635254 11.778693 12.880680 10.440554 6.591762 4.647128 2.813083 4.250730 2.187391 5.263543 1.107020 2.162132 7.733288 8.947145 3.954979 4.870533 6.194618 5.976199 6.661676 2.578384 3.139025 4.450671 4.790666 3.102205 2.542736 5.425546 5.162765 1.779169 0.000000 14.384604 4.472638 4.944975 8.943947 4.908793 6.550021 4.276682 1.028744 10.188211 4.143840 2.677861 5.157108 2.105341 6.575042 7.669212 2.104112 2.681680 10.109831 11.327218 12.526467 11.468928 12.585221 4.661768 4.391154 2.936349 2.488874 5.066455 5.294326 2.585167 2.982857 6.747001 6.919706 0.000000 6.804921 11.777915 12.688482 2.122447 12.709134 14.251424 11.781365 7.752262 2.679134 4.273534 5.299848 2.836310 6.694198 2.201438 1.106133 9.100677 10.069881 2.727595 4.063303 5.038831 3.963119 4.990393 4.457156 4.805399 5.189891 5.491697 3.165164 2.613744 7.040675 6.820434 3.101915 2.536610 7.832326 0.000000 6.784736 11.894282 12.456202 2.122652 12.431639 14.016680 11.388351 7.758035 2.661458 4.269414 5.297760 2.830103 6.697722 2.200799 1.106044 9.131439 10.151952 2.717694 4.055020 5.025759 3.943465 4.972573 4.797113 4.458756 5.483259 5.188696 2.606230 3.156496 6.819779 7.059252 2.538957 3.102300 7.671055 1.788919 0.000000 16.201200 3.001942 3.354175 10.392728 4.278082 4.762820 2.631766 2.174062 11.996408 5.436463 4.343056 6.818977 2.935007 7.987332 9.320088 1.114935 2.174441 11.683410 12.749221 14.052023 13.332952 14.318309 5.618026 5.378402 4.801139 4.514733 6.937247 7.118472 2.829822 3.258377 7.963050 8.121008 2.556063 9.605716 9.465357 0.000000 15.887166 2.989208 4.478498 10.054660 5.357356 5.763413 4.228473 2.098818 11.687121 5.133916 4.102092 6.525989 2.686392 7.660299 9.003150 1.106792 2.172098 11.352023 12.404393 13.713058 13.027701 13.997382 5.007751 5.352187 4.257609 4.654724 6.892552 6.622606 3.073153 2.423122 7.822796 7.585085 2.988866 9.136126 9.329373 1.788767 0.000000 16.574817 2.434703 4.180516 11.156128 4.215782 5.533613 4.539411 2.703450 12.393566 6.338253 4.926177 7.401623 4.036955 8.790085 9.894795 2.200686 1.106713 12.326648 13.534401 14.737845 13.660616 14.790490 6.428972 6.800897 4.663603 5.168994 7.569031 7.227858 4.742775 4.143469 9.142419 8.861401 2.996044 9.835160 10.082337 3.110357 2.542539 0.000000 16.873120 2.450727 2.947975 11.459428 2.716912 4.485734 3.110675 2.759219 12.682693 6.583501 5.125721 7.658458 4.204544 9.074199 10.181335 2.203426 1.106543 12.629968 13.848873 15.051332 13.948982 15.091770 6.912794 6.820207 5.160717 5.040477 7.607037 7.681339 4.588249 4.679373 9.261031 9.321973 2.560964 10.269648 10.205637 2.545640 3.107725 1.785449 0.000000 5.129327 15.152542 15.878325 2.612634 16.216564 17.331993 14.736481 11.210799 3.421525 7.340328 8.792648 6.348328 9.866820 4.847710 4.096778 12.372137 13.623735 2.184628 1.092528 2.188744 3.879915 3.434717 7.286458 7.287198 9.045404 9.039780 6.679337 6.688651 9.810857 9.851257 4.753042 4.765994 11.400191 4.542649 4.539162 12.623299 12.266693 13.583314 13.904281 0.000000 3.059941 17.402767 18.118009 4.562973 18.313776 19.612158 16.983817 13.379856 3.926120 9.546152 10.905339 8.357563 12.109679 6.978756 5.864536 14.622645 15.793789 3.426578 2.175630 1.093590 3.439236 2.188728 9.574891 9.569872 11.055461 11.046945 8.532878 8.547913 12.116264 12.152710 6.996298 7.014866 13.483502 6.061451 6.049323 14.918340 14.571865 15.689634 16.009684 2.538975 0.000000 3.050849 15.877945 16.576509 4.467443 16.350547 18.169186 15.600321 11.801255 2.099315 8.465346 9.382259 6.946031 10.860070 6.210712 4.682044 13.222549 14.080853 3.313626 3.882568 3.445289 1.094474 2.186866 8.804158 8.797013 9.273219 9.268453 6.778516 6.793367 11.122329 11.132583 6.642245 6.658253 11.672829 4.402271 4.380920 13.678234 13.390962 13.829482 14.104509 4.973433 4.360452 0.000000 19.986848 3.628250 2.371335 14.683484 1.001942 2.845824 3.540612 6.082812 15.839336 9.846907 8.414498 10.905268 7.460410 12.317862 13.398189 5.257026 4.079855 15.833379 17.058724 18.243956 17.074010 18.244866 10.229284 9.941826 8.508721 8.165309 10.720608 10.978785 7.609001 7.937858 12.407693 12.631476 5.752495 13.529904 13.311388 5.097348 6.003522 4.641506 3.389973 17.118996 19.206954 17.169133 0.000000 C13H21BrN2O4S2 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 0 392.18409999999983 AuxInfo=1/0/N:10,12,11,14,20,19,13,16,15,17,21,22,18,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,11.3,12.3,13.3,16.2,18.1;2.1,3.1,4.3/rA:43BrS1S3OOO1O1NN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s12;s4s14;s8;s2s16;s4s9;s18;s19;s9;s1s20s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s17;s17;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9138576 0.0218285 0.0217323 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= 16471 NPrTT= 80308 LenC2= 10695 LenP2D= 32216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.58D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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= 246 246 246 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1725.58059742407 -1725.83923444686 -0.258637022784 -1725.38301976910 0.456214677761 -1723.48733920868 1.895680560419 -1726.14298053065 -2.655641321976 -1724.57164697310 1.571333557557 -1725.87377754401 -1.302130570914 -1725.35731210717 0.516465436836 -1726.31513129645 -0.957819189278 -1726.33387439754 -0.018743101086 -1725.85877249874 0.475101898800 -1726.29283616335 -0.434063664611 -1726.35475954156 -0.061923378214 -1726.36717009139 -0.012410549824 -1726.36979788473 -0.002627793341 -1726.36980819092 -0.000010306194 -1726.36984206487 -0.000033873946 -1726.36984436856 -0.000002303693 -1726.36984429579 0.000000072771 -1726.36984442402 -0.000000128233 -1726.36984447116 -0.000000047135 -1726.36984447150 -0.000000000340 -1726.36984447164 -0.000000000141 -1726.36984447165 -0.000000000011 -1726.36984447172 -0.000000000069 -1726.36984447 25 1.710939327396e+03 -7.616610299538e+03 2.399700473977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=774093157. IVT= 255967 IEndB= 255967 NGot= 939524096 MDV= 176406800 LenX= 176406800 LenY= 176328518 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= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523383 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=773850244. 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= 39060 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. 131 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.81D+04 1.93D+02. AX will form 131 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.67D+04 2.88D+01. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.68D+01 1.31D+00. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.65D-02 2.63D-02. 84 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.20D-05 3.20D-04. 15 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.30D-09 8.35D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.27D-13 1.04D-07. 1 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 2.18D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 521.749 -5.607 193.796 -22.764 -4.948 172.669 2227.204 -78.774 431.946 -169.454 31.116 477.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3385S 2017-11-28T20:59:13.000+01:00 -88.31704 -88.12274 -18.81481 -18.80640 -18.80535 -18.80426 -14.01766 -14.01512 -10.00742 -9.97193 -9.95959 -9.95527 -9.95132 -9.94529 -9.94362 -9.93971 -9.93396 -9.90856 -9.90705 -9.90674 -9.90462 -7.90776 -7.72149 -5.92809 -5.92662 -5.92383 -5.74584 -5.74107 -5.72978 -1.01211 -0.98931 -0.92899 -0.91862 -0.88125 -0.85064 -0.78179 -0.75151 -0.74431 -0.73718 -0.71274 -0.68788 -0.66312 -0.64169 -0.61702 -0.60031 -0.58304 -0.56519 -0.55946 -0.54011 -0.53259 -0.49375 -0.48662 -0.47326 -0.46583 -0.45118 -0.44611 -0.43620 -0.43283 -0.42919 -0.42743 -0.41918 -0.41572 -0.40141 -0.39028 -0.38200 -0.37853 -0.37243 -0.36819 -0.36238 -0.35638 -0.34511 -0.33716 -0.33496 -0.33166 -0.31708 -0.30660 -0.30396 -0.30173 -0.29306 -0.29250 -0.29244 -0.28347 -0.27916 -0.27685 -0.27159 -0.26850 -0.26609 -0.26201 -0.23157 -0.23086 -0.21213 -0.19783 -0.18700 -0.10601 -0.07670 -0.05568 -0.05476 -0.05357 -0.01990 0.01301 0.03875 0.03914 0.04497 0.04661 0.05342 0.05446 0.06977 0.07565 0.07630 0.08085 0.09731 0.10319 0.10727 0.11219 0.12092 0.12894 0.13163 0.13704 0.14001 0.14443 0.15088 0.15203 0.15968 0.16381 0.16912 0.17123 0.17920 0.18164 0.19386 0.19505 0.20059 0.20551 0.20916 0.21658 0.22314 0.22765 0.23112 0.24542 0.24912 0.25376 0.25884 0.26640 0.27886 0.28272 0.28817 0.28950 0.29244 0.30335 0.30874 0.31387 0.31773 0.33014 0.33228 0.33697 0.34841 0.34984 0.35205 0.36703 0.36757 0.37398 0.38221 0.38470 0.38827 0.40723 0.41200 0.41958 0.42297 0.43364 0.43919 0.44197 0.45403 0.45600 0.45954 0.46212 0.46607 0.47658 0.48231 0.48579 0.48922 0.50726 0.51792 0.52960 0.53491 0.55062 0.56061 0.57919 0.58773 0.59703 0.60251 0.60744 0.61582 0.62581 0.64337 0.65134 0.65615 0.67556 0.69017 0.70923 0.72248 0.73340 0.73370 0.76893 0.78214 0.81270 0.81598 0.81841 0.82528 0.83400 0.85532 0.85899 0.87517 0.89517 0.89843 0.91470 0.92263 0.93989 0.95342 0.96228 0.96915 0.97150 0.98758 0.99505 1.00848 1.01872 1.04064 1.06422 1.08898 1.09800 1.11384 1.12466 1.12919 1.13862 1.14943 1.15903 1.16116 1.16956 1.18618 1.21732 1.23906 1.26653 1.27602 1.33047 1.34656 1.37102 1.43914 1.47881 1.51681 1.55348 1.77774 4.97129 5.01940 5.02768 5.10088 5.12375 5.16544 7.09821 7.34084 7.41778 22.27882 22.44652 22.46856 22.50815 22.53560 22.54285 22.57865 22.60355 22.60739 22.62918 22.66104 22.66855 22.70580 31.47600 31.51221 41.32717 41.37044 41.42122 41.54702 191.28775 191.56978 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 Br S S O O O O N N 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 0.012578 0.060117 0.998894 -0.258836 -0.565691 -0.497387 -0.490039 -0.277605 -0.048852 -0.366452 -0.394831 -0.373047 -0.368997 -0.397087 -0.287887 -0.274692 -0.745618 0.171088 -0.317039 -0.081170 -0.309409 -0.157366 0.194257 0.197102 0.218711 0.190217 0.195469 0.196276 0.204175 0.218572 0.213468 0.213125 0.270239 0.223830 0.224122 0.246004 0.219971 0.294356 0.293944 0.261488 0.260627 0.257319 0.376058 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 Br S S O O O O N N C C C C C C C C C C C C C 0.012578 0.060117 0.998894 -0.258836 -0.189634 -0.497387 -0.490039 -0.007366 -0.048852 0.024907 0.014097 0.018698 0.053750 0.029506 0.160065 0.191283 -0.157319 0.171088 -0.055552 0.179457 -0.052091 -0.157366 0.00000 1.04441436e+00 -1.25994600e-01 -1.00755791e+00 5.21748662e+02 -5.60680315e+00 1.93795749e+02 -2.27637728e+01 -4.94750582e+00 1.72668676e+02 -1.9255 0.0008 0.0015 0.0025 2.7959 8.1805 10.1533 14.3243 16.9932 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 9.7261 13.8743 16.7673 25.2752 25.7710 40.0830 50.5544 66.0712 68.5198 94.7218 99.7393 110.4199 112.3051 124.9583 131.3591 144.6683 149.1471 155.9947 163.7345 182.8514 186.3121 203.6015 223.4698 245.9421 257.6222 278.1349 299.0383 300.8963 306.6755 338.1345 389.0257 409.3271 419.8647 437.4525 486.0473 508.3097 512.9668 521.7436 613.0759 616.9264 648.4637 698.0513 729.9037 736.6302 749.6353 751.9056 796.9285 813.9639 828.1108 840.3998 875.6873 911.5779 935.6864 945.3848 961.4863 964.1691 976.8246 979.0756 1004.7368 1017.9781 1051.3187 1055.5234 1055.9688 1071.8295 1078.1768 1083.8236 1108.1128 1116.8727 1125.8921 1149.0411 1152.8540 1184.0149 1219.2873 1224.5093 1248.4553 1255.1531 1262.5745 1274.6636 1279.8264 1283.5661 1287.0822 1290.4888 1294.9078 1320.3923 1324.4416 1340.5013 1350.3406 1362.4657 1377.6927 1383.3429 1433.6443 1439.2178 1452.3160 1464.5753 1465.9560 1469.5031 1475.6298 1482.2490 1488.1651 1491.4623 1540.8334 1571.8042 2877.6101 2917.2293 2957.2479 2959.9965 2967.8898 2989.6784 2994.6098 2996.4133 2998.7459 3001.1260 3017.8345 3024.0516 3040.3624 3048.5473 3063.6306 3073.3824 3154.3293 3165.3455 3186.0065 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