Gaussian 09 GINC-KIMIK2072 CBGUSER 000256446 EM64L-G09RevD.01 24-Feb-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 242.20999999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25181.inp" -scrdir="/scratch/" chk=000256446.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256446 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 18 20 3 4 9 5 10 6 7 6 8 11 12 21 13 22 14 23 15 24 16 25 14 26 15 27 28 29 17 18 19 30 31 20 32 33 1.3554 1.359 1.4726 1.4339 1.3841 1.4361 1.3836 1.4891 1.3842 1.4863 1.384 1.3395 1.4097 1.0873 1.4101 1.0889 1.4092 1.0871 1.4094 1.087 1.4685 1.0956 1.3926 1.0891 1.392 1.0894 1.0893 1.0892 1.4026 1.4127 1.3969 1.09 1.0967 1.4044 1.0875 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 4 4 12 5 5 13 2 2 14 3 3 15 6 6 16 7 7 14 8 8 15 9 9 12 10 10 13 11 11 17 16 16 19 1 1 16 17 17 20 1 1 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 20 4 9 9 5 10 10 6 7 7 6 8 8 5 11 11 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 16 31 31 20 32 32 19 33 33 118.2014 108.0422 131.1649 120.7929 108.2363 130.7926 120.9711 109.2577 120.3895 130.3528 109.116 120.0663 130.8177 105.3477 125.0817 129.5704 118.5338 121.3842 120.082 118.6972 121.4347 119.8681 118.3712 121.2129 120.4159 118.3863 121.2181 120.3956 125.526 120.6912 113.7828 120.9783 119.1159 119.9057 121.0489 119.0088 119.9422 120.9343 119.1559 119.9099 120.8302 119.1892 119.9806 121.0041 120.5655 118.4119 119.247 120.1694 120.5831 122.6418 116.3625 120.9954 118.8389 120.6725 120.4886 122.6589 115.9468 121.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 4 4 9 9 3 3 9 9 3 3 4 4 2 2 10 10 2 2 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 5 5 4 4 21 21 5 5 22 22 2 2 23 23 3 3 24 24 6 6 25 25 7 7 26 26 8 8 27 27 11 11 18 18 11 11 17 17 16 16 30 30 17 17 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 20 20 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 31 19 33 5 10 5 10 6 7 6 7 14 23 14 23 6 8 6 8 15 24 15 24 5 11 5 11 12 21 12 21 4 11 4 11 13 22 13 22 16 25 16 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 17 18 17 18 9 28 9 28 10 29 10 29 19 30 19 30 1 31 1 31 20 32 20 32 1 33 1 33 -0.029 -179.8393 0.0894 -179.9159 -0.0017 -179.9748 179.9676 -0.0055 -0.0196 179.9527 -179.9927 -0.0204 -179.9607 0.0133 0.0053 179.9793 0.0224 -179.9981 179.9986 -0.0219 179.9567 -0.0008 -0.0134 -179.971 0.0324 -179.8413 -179.9363 0.19 0.0208 -179.9387 179.9865 0.027 -0.0334 179.8326 179.9901 -0.144 0.0495 179.9526 -179.9761 -0.073 -179.9016 0.0672 0.2563 -179.7749 -0.007 -179.9818 179.953 -0.0218 -0.0432 179.8607 -179.9478 -0.0439 0.0086 179.9852 -179.9656 0.011 0.0202 -179.9338 179.9781 0.0241 -94.7929 86.7959 85.2364 -93.1748 -0.0079 -179.9844 179.9667 -0.0097 0.0081 179.9617 -179.895 0.0586 -178.4629 1.7722 -0.0182 -179.7831 178.4463 -1.752 -0.0055 179.7962 0.0743 -179.9647 179.8382 -0.2008 -0.1132 179.8923 179.9257 -0.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9610 LenP2D= 31728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.27D-05 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00489 0.01204 0.01474 0.01641 0.01724 0.01744 0.01780 0.01791 0.01910 0.01987 0.02030 0.02032 0.02074 0.02079 0.02080 0.02084 0.02085 0.02090 0.02100 0.02129 0.02142 0.02164 0.02173 0.02179 0.02188 0.02208 0.02228 0.02377 0.02740 0.03927 0.11683 0.14643 0.15945 0.15996 0.15999 0.16000 0.16000 0.16000 0.16003 0.16014 0.16030 0.16087 0.16392 0.21334 0.21989 0.22001 0.22212 0.22321 0.22627 0.23001 0.23450 0.24166 0.24550 0.24672 0.25038 0.25376 0.30296 0.30548 0.32349 0.34032 0.34118 0.34185 0.34750 0.34872 0.34890 0.34901 0.34913 0.34916 0.35049 0.35098 0.35132 0.35142 0.35164 0.35896 0.36546 0.38578 0.40266 0.41189 0.41421 0.43105 0.43366 0.43969 0.44652 0.45301 0.45497 0.46355 0.46952 0.47070 0.48131 0.49382 0.51580 0.52479 0.59507 RFO step: Lambda=-3.82094622D-08. 1 2 0.00076852 0.00000035 0.00000034 0.00000029 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 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 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 2.57358 2.58423 2.78704 2.70283 2.66232 2.71629 2.66140 2.82166 2.66381 2.82424 2.66981 2.60283 2.67561 2.07116 2.67527 2.06460 2.67538 2.07021 2.67388 2.07033 2.78177 2.07999 2.67999 2.07030 2.67754 2.06997 2.07048 2.07054 2.69174 2.69906 2.66354 2.07170 2.06981 2.67240 2.06835 2.07059 2.05356 1.88579 2.28879 2.10860 1.89702 2.27098 2.11472 1.90647 2.09706 2.27932 1.89324 2.08202 2.30589 1.84185 2.13701 2.30327 2.07768 2.11768 2.08782 2.08400 2.11860 2.08053 2.07290 2.11258 2.09771 2.07547 2.10853 2.09913 2.27990 2.02031 1.98282 2.10548 2.09000 2.08770 2.10963 2.08435 2.08920 2.10461 2.09173 2.08684 2.10004 2.09334 2.08976 2.10027 2.14493 2.03413 2.09271 2.08831 2.10203 2.16778 2.01926 2.09561 2.07257 2.11291 2.09770 2.14387 2.02344 2.11580 -0.01603 3.09028 -0.02982 3.12457 -0.01507 3.09331 3.13280 -0.04200 0.02606 -3.14074 -3.12105 -0.00466 3.13217 -0.00987 -0.00247 3.13868 -0.00183 3.07932 -3.11375 -0.03260 -3.09074 0.03948 0.01410 -3.13888 -0.02668 -3.12438 -3.13957 0.04592 0.00981 -3.12777 3.12005 -0.01753 0.01712 3.10888 -3.05339 0.03837 0.02496 -3.10489 3.08924 -0.04061 -3.00841 0.11242 0.19008 -2.97228 -0.00799 3.13724 3.12966 -0.00830 0.00025 3.13984 3.13036 -0.01323 0.00432 -3.13996 -3.13682 0.00208 0.01161 -3.14003 -3.11867 0.01287 -2.54100 0.69806 0.62100 -2.42312 0.00090 -3.13800 3.13886 -0.00005 -0.01901 3.13261 3.12459 -0.00697 -3.10341 0.05537 -0.05328 3.10550 3.10459 -0.00026 0.05702 -3.04783 0.01281 -3.12767 3.13708 -0.00341 0.03125 -3.12380 -3.11144 0.01669 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 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-0.00001 0.00001 -0.00008 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00007 0.00002 -0.00127 -0.00133 -0.00111 -0.00117 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00006 -0.00001 -0.00006 -0.00011 0.00000 -0.00004 -0.00001 0.00041 -0.00006 0.00035 -0.00001 0.00001 0.00003 0.00006 0.00009 0.00006 0.00006 0.00003 0.00014 -0.00009 -0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00008 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00009 -0.00014 -0.00005 0.00000 -0.00002 0.00006 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00006 -0.00001 0.00004 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0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00012 -0.00009 -0.00005 0.00002 -0.00002 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00006 0.00009 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00018 -0.00004 -0.00014 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00022 0.00024 -0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00011 0.00009 -0.00004 0.00007 -0.00002 0.00002 0.00005 -0.00007 0.00036 -0.00045 -0.00028 -0.00011 -0.00003 -0.00005 -0.00008 -0.00010 -0.00014 -0.00008 -0.00009 -0.00003 0.00008 0.00005 0.00003 -0.00001 0.00019 -0.00011 0.00020 -0.00009 0.00010 0.00009 0.00008 0.00007 0.00025 0.00006 0.00018 -0.00002 0.00002 -0.00008 0.00011 0.00000 -0.00027 -0.00006 0.00009 0.00030 0.00003 0.00020 -0.00036 -0.00019 0.00044 0.00041 0.00020 0.00017 -0.00001 -0.00003 0.00009 0.00007 0.00005 0.00012 -0.00011 -0.00005 -0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00133 -0.00130 -0.00130 -0.00128 0.00001 0.00005 0.00003 0.00007 -0.00007 -0.00001 -0.00013 -0.00008 0.00003 0.00008 0.00003 0.00007 -0.00027 0.00058 -0.00024 0.00061 0.00004 -0.00006 0.00000 -0.00011 0.00008 -0.00009 0.00019 0.00002 2.57370 2.58416 2.78703 2.70281 2.66236 2.71628 2.66143 2.82168 2.66385 2.82432 2.66982 2.60287 2.67559 2.07117 2.67528 2.06461 2.67536 2.07023 2.67389 2.07034 2.78177 2.07998 2.68003 2.07031 2.67754 2.06998 2.07050 2.07055 2.69186 2.69897 2.66350 2.07172 2.06979 2.67248 2.06836 2.07060 2.05357 1.88580 2.28878 2.10859 1.89703 2.27095 2.11474 1.90648 2.09707 2.27929 1.89323 2.08198 2.30591 1.84183 2.13695 2.30336 2.07767 2.11766 2.08784 2.08402 2.11859 2.08051 2.07290 2.11257 2.09772 2.07548 2.10851 2.09914 2.28008 2.02027 1.98268 2.10548 2.09003 2.08767 2.10964 2.08435 2.08920 2.10462 2.09174 2.08682 2.10002 2.09337 2.08975 2.10005 2.14517 2.03411 2.09275 2.08825 2.10205 2.16778 2.01915 2.09569 2.07253 2.11298 2.09768 2.14388 2.02349 2.11574 -0.01567 3.08983 -0.03010 3.12446 -0.01510 3.09327 3.13272 -0.04209 0.02591 -3.14082 -3.12114 -0.00469 3.13225 -0.00982 -0.00244 3.13867 -0.00165 3.07921 -3.11355 -0.03269 -3.09064 0.03957 0.01417 -3.13880 -0.02643 -3.12432 -3.13940 0.04590 0.00983 -3.12785 3.12016 -0.01753 0.01685 3.10883 -3.05330 0.03867 0.02499 -3.10469 3.08889 -0.04079 -3.00797 0.11283 0.19028 -2.97211 -0.00800 3.13721 3.12975 -0.00823 0.00030 3.13996 3.13024 -0.01328 0.00431 -3.14001 -3.13680 0.00206 0.01161 -3.14008 -3.11866 0.01283 -2.54233 0.69675 0.61970 -2.42440 0.00091 -3.13796 3.13889 0.00002 -0.01908 3.13260 3.12446 -0.00705 -3.10337 0.05545 -0.05325 3.10557 3.10432 0.00031 0.05678 -3.04722 0.01285 -3.12774 3.13707 -0.00352 0.03134 -3.12389 -3.11125 0.01671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004334 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.823562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 18 20 3 4 9 5 10 6 7 6 8 11 12 21 13 22 14 23 15 24 16 25 14 26 15 27 28 29 17 18 19 30 31 20 32 33 1.3619 1.3675 1.4748 1.4303 1.4088 1.4374 1.4084 1.4932 1.4096 1.4945 1.4128 1.3774 1.4159 1.096 1.4157 1.0925 1.4158 1.0955 1.415 1.0956 1.472 1.1007 1.4182 1.0956 1.4169 1.0954 1.0957 1.0957 1.4244 1.4283 1.4095 1.0963 1.0953 1.4142 1.0945 1.0957 -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 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 18 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 4 4 12 5 5 13 2 2 14 3 3 15 6 6 16 7 7 14 8 8 15 9 9 12 10 10 13 11 11 17 16 16 19 1 1 16 17 17 20 1 1 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 20 4 9 9 5 10 10 6 7 7 6 8 8 5 11 11 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 16 31 31 20 32 32 19 33 33 117.6601 108.0477 131.1377 120.8137 108.6913 130.1175 121.1645 109.2324 120.1528 130.5952 108.4749 119.2908 132.1175 105.5303 122.4417 131.9676 119.0423 121.3341 119.6232 119.4042 121.3867 119.2057 118.7686 121.0417 120.1897 118.9157 120.8099 120.2712 130.6285 115.7551 113.6072 120.635 119.7484 119.6163 120.873 119.4244 119.7025 120.5853 119.8472 119.5673 120.3235 119.9396 119.7344 120.3367 122.8955 116.5472 119.9036 119.6515 120.4375 124.2048 115.695 120.0695 118.7495 121.061 120.1895 122.8346 115.9347 121.2266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 4 4 9 9 3 3 9 9 3 3 4 4 2 2 10 10 2 2 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 5 5 4 4 21 21 5 5 22 22 2 2 23 23 3 3 24 24 6 6 25 25 7 7 26 26 8 8 27 27 11 11 18 18 11 11 17 17 16 16 30 30 17 17 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 18 18 20 20 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 31 19 33 5 10 5 10 6 7 6 7 14 23 14 23 6 8 6 8 15 24 15 24 5 11 5 11 12 21 12 21 4 11 4 11 13 22 13 22 16 25 16 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 17 18 17 18 9 28 9 28 10 29 10 29 19 30 19 30 1 31 1 31 20 32 20 32 1 33 1 -0.9185 177.06 -1.7084 179.0249 -0.8636 177.2339 179.4964 -2.4062 1.4929 -179.9514 -178.8228 -0.267 179.4602 -0.5655 -0.1413 179.833 -0.1051 176.4318 -178.4048 -1.8679 -177.0861 2.262 0.8076 -179.8443 -1.5288 -179.0137 -179.8841 2.631 0.5618 -179.2082 178.7659 -1.0041 0.9809 178.1259 -174.9464 2.1986 1.4303 -177.8969 177.0006 -2.3266 -172.3691 6.441 10.8908 -170.2991 -0.4579 179.7507 179.3161 -0.4753 0.0143 179.8998 179.3564 -0.7582 0.2478 -179.9065 -179.7268 0.119 0.6651 -179.9106 -178.6866 0.7377 -145.5887 39.9956 35.5809 -138.8347 0.0518 -179.7944 179.8435 -0.0026 -1.089 179.4855 179.0258 -0.3996 -177.8121 3.1726 -3.0527 177.932 177.88 -0.0151 3.2672 -174.628 0.7337 -179.2026 179.7412 -0.1951 1.7908 -178.9804 -178.2724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.848363 0.000000 6.223631 1.472564 0.000000 6.034306 1.433871 2.352095 0.000000 4.826810 2.356798 1.436128 2.366077 0.000000 4.621807 2.383696 2.381103 1.489141 1.486318 0.000000 6.813538 2.445385 3.665856 1.384159 3.729931 2.608193 0.000000 4.292828 3.667583 2.443274 3.731552 1.384021 2.610348 5.072857 0.000000 8.196121 1.384067 2.601382 2.450220 3.716792 3.697091 2.842642 4.977017 0.000000 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15977 0.83033 0.89248 0.72777 0.97774 0.82571 1.12049 -0.02152 0.27260 0.19858 1.17432 0.81369 0.75472 0.42385 0.94112 0.90696 0.77608 -0.12055 -0.07565 0.21806 1.17432 0.81368 0.75498 0.42618 0.91122 0.93737 0.77483 -0.07627 -0.09264 0.21914 1.17432 0.81369 0.75320 0.45159 0.90140 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AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.782379 0.000000 6.121440 1.474836 0.000000 6.011325 1.430274 2.351139 0.000000 4.727987 2.366432 1.437399 2.378677 0.000000 4.581877 2.383727 2.379331 1.493156 1.494524 0.000000 6.845902 2.461339 3.688610 1.409627 3.768425 2.637383 0.000000 4.201583 3.697649 2.459512 3.774579 1.412804 2.657394 5.143662 0.000000 8.156729 1.408839 2.625610 2.468785 3.749914 3.721858 2.860035 5.025829 0.000000 6.903264 2.614455 1.408354 3.730704 2.478867 3.720937 5.013339 2.857824 3.309496 0.000000 3.812988 3.690674 3.733810 2.516573 2.623699 1.377359 3.151049 3.363399 4.948630 5.028620 0.000000 8.209199 2.815433 4.268757 2.435063 4.751757 3.878169 1.415872 6.162379 2.461472 5.398680 4.552367 0.000000 5.273021 4.267322 2.811344 4.747298 2.442164 3.892811 6.155826 1.415692 5.402151 2.456443 4.752548 6.985382 0.000000 8.783281 2.430854 3.859663 2.822888 4.744848 4.296840 2.462184 6.114322 1.415753 4.702902 5.286480 1.418190 6.669383 0.000000 6.532295 3.854232 2.431595 4.734413 2.836432 4.307136 6.106489 2.463810 4.704184 1.414958 5.436321 6.668860 1.416893 6.079518 0.000000 2.466097 4.970624 4.693354 3.932785 3.341992 2.589308 4.609364 3.500606 6.299919 5.814066 1.472048 6.014809 4.896219 6.732506 5.889535 0.000000 2.835167 6.133868 5.936376 4.995509 4.599976 3.776571 5.452582 4.666499 7.417332 7.054516 2.512761 6.861136 6.020844 7.721286 7.083591 1.424408 0.000000 1.361879 5.450363 4.890796 4.654063 3.508895 3.240195 5.513802 3.265991 6.815447 5.803230 2.547681 6.864203 4.514250 7.421466 5.638046 1.428280 2.426409 0.000000 2.442779 7.373050 7.011881 6.306586 5.606367 4.996255 6.824635 5.376195 8.699475 8.010673 3.801280 8.238263 6.623546 9.072276 7.835631 2.453044 1.409486 2.766811 0.000000 1.367516 7.608186 7.045540 6.694523 5.614177 5.280506 7.389350 5.135898 8.981121 7.898536 4.271136 8.796175 6.252779 9.502546 7.547316 2.799853 2.429809 2.335371 1.414173 0.000000 6.624447 3.464186 4.540160 2.189780 4.326977 2.957861 1.096010 5.607147 3.955885 5.918075 2.966264 2.177161 6.765861 3.450470 6.899958 4.321355 4.956115 5.363202 6.323555 7.014024 0.000000 3.259070 4.555116 3.462339 4.345836 2.190309 2.989584 5.617406 1.092541 5.934547 3.949951 3.236038 6.780129 2.169619 6.913133 3.444995 2.914137 3.943489 2.515683 4.458094 4.128605 5.890856 0.000000 8.859146 2.185570 2.949049 3.467061 4.289031 4.568109 3.955517 5.404605 1.095511 3.147024 5.868964 3.453408 5.501385 2.182740 4.552770 7.151959 8.313306 7.549869 9.552746 9.750515 5.051312 6.406466 0.000000 7.970542 2.926074 2.182730 4.259624 3.474925 4.560087 5.383932 3.953338 3.133544 1.095571 5.915699 5.488585 3.449822 4.541252 2.182948 6.812962 8.051872 6.846149 9.056998 8.974845 6.384524 5.045355 2.617205 0.000000 4.554705 4.050173 4.441251 2.673140 3.541253 2.103838 2.775772 4.422935 5.120355 5.809182 1.100683 4.175936 5.789665 5.159581 6.371998 2.162438 2.727747 3.391882 4.096365 4.809528 2.242917 4.324019 6.138108 6.598326 0.000000 8.953157 3.910935 5.362720 3.428926 5.789266 4.798724 2.178140 7.195489 3.449111 6.488203 5.279071 1.095557 8.063366 2.178798 7.764214 6.712242 7.429465 7.635919 8.809086 9.456748 2.501242 7.756031 4.351475 6.538827 4.714485 0.000000 5.331946 5.360932 3.906665 5.785175 3.432606 4.813466 7.188137 2.174327 6.491130 3.445481 5.503965 8.062524 1.095379 7.764125 2.178417 5.393295 6.403520 4.834473 6.796161 6.275639 7.740181 2.486958 6.551242 4.350305 6.575627 9.134958 0.000000 9.867352 3.426391 4.785355 3.918459 5.779634 5.391208 3.449396 7.123251 2.179177 5.450648 6.372282 2.178347 7.577407 1.095652 6.858777 7.822297 8.792924 8.505786 10.151811 10.593660 4.346226 7.960739 2.511943 5.099827 6.198251 2.500248 8.667698 0.000000 7.394241 4.776536 3.427302 5.766744 3.932005 5.401221 7.113669 3.451442 5.447606 2.179480 6.527134 7.574538 2.179011 6.855697 1.095681 6.929191 8.100427 6.596472 8.783763 8.422357 7.946802 4.340131 5.106123 2.514100 7.466922 8.665329 2.503095 7.536993 0.000000 3.931432 6.223564 6.224146 4.996082 5.005097 3.998909 5.236109 5.266475 7.410318 7.413876 2.729517 6.597972 6.625907 7.561248 7.581211 2.185382 1.096296 3.429267 2.180395 3.430856 4.624966 4.670808 8.357584 8.350243 2.569112 7.060125 7.089679 8.596255 8.617371 0.000000 2.085160 4.971631 4.324701 4.374939 3.066183 3.056886 5.349544 2.845655 6.303922 5.146692 2.791471 6.603896 3.979379 7.009182 4.993677 2.192563 3.429081 1.095295 3.860097 3.307249 5.370789 2.351965 6.956521 6.158267 3.721484 7.440158 4.369368 8.067759 5.928502 4.351827 0.000000 3.422168 8.291033 7.981076 7.178732 6.592180 5.930895 7.591749 6.363696 9.589825 8.987403 4.694839 8.990802 7.585534 9.892588 8.807079 3.453198 2.185535 3.860651 1.094524 2.180497 7.004701 5.436069 10.466581 10.026957 4.833238 9.488930 7.715190 10.957562 9.742288 2.529602 4.953141 0.000000 2.093160 8.655080 8.024289 7.776341 6.594899 6.350235 8.481645 5.986869 10.036074 8.796625 5.365939 9.887483 6.986969 10.584907 8.331611 3.894714 3.434630 3.308764 2.192505 1.095709 8.094509 4.937476 10.779259 9.882453 5.891831 10.542860 6.867235 11.676152 9.139866 4.355318 4.172380 2.532673 0.000000 0.5659232 0.2330452 0.1703371 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9538 LenP2D= 31377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -785.269751061370 -785.350756614655 -0.081005553286 -785.476978552901 -0.126221938246 -785.478007175638 -0.001028622737 -785.491639799974 -0.013632624336 -785.492596028904 -0.000956228930 -785.492622526654 -0.000026497750 -785.492642599932 -0.000020073278 -785.492645225001 -0.000002625069 -785.492645132807 0.000000092194 -785.492645549223 -0.000000416416 -785.492645663499 -0.000000114276 -785.492645676600 -0.000000013101 -785.492645677423 -0.000000000823 -785.492645677487 -0.000000000065 -785.492645677548 -0.000000000061 -785.492645677500 0.000000000048 -785.492645678 17 7.822340557608e+02 -4.505474054341e+03 1.596967582706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95598655e-01 -1.31496160e-01 -8.74808739e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006311169 0.002225187 0.009307392 0.018395187 0.000348783 -0.000160385 0.003910322 -0.018408208 -0.000071556 0.005816599 0.014564716 -0.000006591 -0.010876840 -0.011135518 -0.000175851 -0.026675870 0.014650330 0.001231383 -0.002938137 -0.009888458 -0.000044387 0.013710675 0.007531384 -0.000170768 -0.011184630 0.001259277 0.000080821 -0.004241181 0.010227867 0.000078786 0.014742361 -0.018598075 -0.000553013 0.003717520 -0.015381968 -0.000128299 0.015110854 0.001010088 -0.000121828 -0.012754888 0.008917669 0.000149415 -0.011641206 0.009661597 0.000150679 -0.003762325 -0.000851081 0.004758143 -0.001181705 -0.001789616 -0.007180010 0.001637272 -0.000245345 0.002740016 0.008107816 0.001536209 -0.004558862 0.005926334 0.001737572 0.002227612 0.002862611 -0.005109396 -0.000038534 0.002070065 0.000240384 -0.000061480 -0.003604505 0.004247453 0.000058715 -0.005247221 0.002252103 0.000051038 -0.004884645 -0.002182184 -0.000210674 -0.002619643 -0.003792883 0.000004251 0.002783577 0.003248214 0.000018029 -0.004371586 -0.001148130 0.000029345 -0.000213520 0.004663789 0.000041395 -0.002196538 -0.000532092 -0.002563201 -0.000214925 -0.000031870 -0.000959086 0.003367673 0.000736750 -0.003712110 0.000139330 0.000035454 -0.000210387 0.026675870 0.006993553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.501654484138 -785.501717972833 -0.000063488695 -785.501717478744 0.000000494089 -785.501805486957 -0.000088008213 -785.501804073399 0.000001413558 -785.501805922840 -0.000001849441 -785.501805971747 -0.000000048908 -785.501805987780 -0.000000016033 -785.501805989145 -0.000000001365 -785.501805989171 -0.000000000027 -785.501805989210 -0.000000000038 -785.501805989 11 7.814389681611e+02 -4.463683011081e+03 1.576519195673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 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 -14.006097 -9.943102 -9.942487 -9.937715 -9.931797 -9.931288 -9.925770 -9.924736 -9.917745 -9.915439 -9.915333 -9.914568 -9.912605 -9.911223 -9.910693 -9.910418 -9.910231 -9.909353 -9.909091 -9.907806 -0.871183 -0.816282 -0.770433 -0.758352 -0.733949 -0.715180 -0.697331 -0.677506 -0.660185 -0.650466 -0.601659 -0.581496 -0.574706 -0.554593 -0.532905 -0.521495 -0.506454 -0.477739 -0.463068 -0.450086 -0.445106 -0.432811 -0.416425 -0.405779 -0.398797 -0.395725 -0.384330 -0.378695 -0.371582 -0.367054 -0.364009 -0.360636 -0.353885 -0.334004 -0.320546 -0.318245 -0.315223 -0.297657 -0.294525 -0.290991 -0.266746 -0.256798 -0.250093 -0.229718 -0.209436 -0.198971 -0.197084 -0.105280 -0.067535 -0.062993 -0.043385 -0.032649 -0.003283 0.021608 0.070091 0.085890 0.093831 0.100975 0.102794 0.112655 0.117494 0.123462 0.126756 0.128526 0.131684 0.135714 0.141692 0.147978 0.155265 0.171111 0.180708 0.190739 0.194170 0.198762 0.204399 0.208629 0.214607 0.220025 0.227939 0.233711 0.248055 0.253040 0.257715 0.267319 0.271275 0.280707 0.283956 0.286523 0.288366 0.298489 0.305288 0.309712 0.318573 0.319127 0.328632 0.334294 0.338127 0.347303 0.352694 0.357734 0.359006 0.361719 0.368613 0.375564 0.381313 0.383208 0.383977 0.388642 0.392639 0.396378 0.400428 0.406455 0.409297 0.412180 0.416130 0.422227 0.433792 0.435430 0.445024 0.448803 0.451792 0.463170 0.470351 0.490526 0.499796 0.504648 0.519715 0.526454 0.543441 0.549179 0.567523 0.572187 0.589449 0.593341 0.596398 0.598464 0.603051 0.613462 0.623378 0.642279 0.649550 0.651419 0.671607 0.679658 0.696174 0.707118 0.719522 0.744818 0.812773 0.827057 0.836154 0.853861 0.870555 0.885194 0.908650 0.914593 0.931482 0.942175 0.945347 0.958613 0.981322 0.986165 0.996761 1.011740 1.020734 1.034872 1.063149 1.105411 1.122425 1.135318 1.156045 1.168249 1.172176 1.187569 1.208912 1.231148 1.235710 1.266979 1.277068 1.295294 1.338815 1.372656 1.413260 1.448948 1.483486 1.523962 22.254217 22.408259 22.450407 22.490139 22.514649 22.565080 22.578003 22.592223 22.608428 22.624430 22.640046 22.675199 22.702920 22.713654 22.728120 22.736739 22.773204 22.794706 22.816933 31.514538 22.046447 15.955763 15.953918 15.954225 15.954733 15.953787 15.955098 15.953521 15.952598 15.952105 15.952025 15.951632 15.954491 15.955852 15.955802 15.956058 15.954794 15.954425 15.953995 15.955877 1.826994 1.471346 1.494280 1.631891 1.580385 1.600528 1.636292 1.628812 1.669675 1.676443 1.579574 1.494432 1.540402 1.584239 1.550141 1.421979 1.326607 1.066020 1.226613 1.262785 1.436265 1.385333 1.312435 1.315084 1.275782 1.263367 1.313277 1.467453 1.279430 0.999795 1.305886 1.151342 1.318476 1.441462 1.439246 1.005002 1.428986 1.409414 1.453417 1.206568 1.245995 1.128867 1.164587 1.157085 1.744636 1.248794 1.374913 1.383152 1.574996 1.389204 1.487544 1.479384 1.493519 1.571649 1.640606 1.189806 1.284089 1.202356 1.314310 1.632678 1.276315 1.169248 1.202055 1.198980 1.792878 1.261795 1.302827 1.236971 1.226246 1.234470 1.447431 1.471401 1.145906 1.667074 1.238583 1.310735 1.141306 1.248116 1.029038 1.272999 1.284808 1.418438 1.269615 1.518895 1.294946 1.346277 1.369368 1.427512 1.677465 1.945630 1.413065 1.739902 1.366221 1.328848 1.457991 1.615010 1.395650 1.953207 1.671094 2.038995 1.727639 1.604607 1.708746 1.883118 1.688030 1.730725 1.715167 1.804674 1.928738 1.764346 2.218780 1.919051 1.913917 2.041365 1.872238 2.155515 2.137375 1.780419 2.170583 1.936551 1.749307 1.639232 1.971125 1.738979 1.708237 1.827726 1.882915 2.203189 2.090139 2.134091 2.023727 2.139487 2.192734 2.419837 2.165118 2.517819 2.899573 1.775748 2.431645 3.260648 2.336894 2.958507 2.356917 2.370713 2.257670 2.200783 2.500836 2.764485 2.458243 2.457431 2.209269 2.763191 2.378057 2.732611 2.975787 2.937650 2.650657 2.760527 2.881813 2.828112 2.894712 2.869260 2.898245 2.932960 2.907787 2.925333 2.824367 2.706528 2.671697 2.619558 2.734420 2.612331 2.907209 2.765268 2.849236 2.944867 2.787915 2.993314 2.793460 3.105887 2.875478 2.854184 2.880508 2.910508 3.035920 3.456251 57.413069 57.405773 57.406914 57.410298 57.409899 57.405068 57.402975 57.402621 57.406059 57.403891 57.399960 57.400165 57.396164 57.407490 57.387584 57.394291 57.401128 57.380494 57.382373 80.069042 7.814389681611D+02 PT6499.600S 2018-02-24T06:06:42.000+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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.016040 0.187393 0.157203 0.019795 0.034376 0.485923 -0.394521 -0.335446 -0.417890 -0.435233 -0.524807 -0.256595 -0.281618 -0.241607 -0.237114 0.317081 -0.313781 -0.468633 -0.184062 -0.345657 0.247194 0.262492 0.254561 0.255195 0.262112 0.231544 0.233756 0.232463 0.231886 0.261535 0.266269 0.236254 0.243895 0.00000 -9.93129 -9.92577 -9.92474 -9.91774 -9.91544 -9.91533 -9.91457 -9.91260 -9.91122 -9.91069 -9.91042 -9.91023 -9.90935 -9.90909 -9.90781 -0.87118 -0.81628 -0.77043 -0.75835 -0.73395 -0.71518 -0.69733 -0.67751 -0.66018 -0.65047 -0.60166 -0.58150 -0.57471 -0.55459 -0.53290 -0.52150 -0.50645 -0.47774 -0.46307 -0.45009 -0.44511 -0.43281 -0.41642 -0.40578 -0.39880 -0.39573 -0.38433 -0.37869 -0.37158 -0.36705 -0.36401 -0.36064 -0.35389 -0.33400 -0.32055 -0.31824 -0.31522 -0.29766 -0.29452 -0.29099 -0.26675 -0.25680 -0.25009 -0.22972 -0.20944 -0.19897 -0.19708 -0.10528 -0.06753 -0.06299 -0.04338 -0.03265 -0.00328 0.02161 0.07009 0.08589 0.09383 0.10097 0.10279 0.11265 0.11749 0.12346 0.12676 0.12853 0.13168 0.13571 0.14169 0.14798 0.15526 0.17111 0.18071 0.19074 0.19417 0.19876 0.20440 0.20863 0.21461 0.22002 0.22794 0.23371 0.24806 0.25304 0.25772 0.26732 0.27127 0.28071 0.28396 0.28652 0.28837 0.29849 0.30529 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0.16447 0.51733 0.24421 0.51708 0.21099 0.51639 0.23704 0.51640 0.23549 0.51552 0.25130 0.51585 0.25647 0.51563 0.25364 0.51584 0.25530 0.51583 0.25506 0.51489 0.23718 0.51612 0.19675 0.51340 0.25430 0.51598 0.23839 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.010631 0.163346 0.135428 0.015950 0.117547 0.369019 -0.371021 -0.364467 -0.403258 -0.414730 -0.448473 -0.255336 -0.266886 -0.238383 -0.237167 0.392748 -0.322845 -0.512129 -0.189263 -0.348321 0.238453 0.271929 0.246574 0.248103 0.233189 0.227677 0.230725 0.228864 0.229107 0.247928 0.287126 0.232297 0.245637 0.00000 -2.85793575e-01 -5.49913302e-01 -7.42457308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7264 -1.3977 -1.8871 2.4582 -103.1293 -100.9094 -122.0038 -6.0617 -10.6589 4.9282 5.5515 7.7714 -13.3229 -6.0617 -10.6589 4.9282 -27.3352 -0.6111 0.3178 -16.0884 -31.0997 -37.2252 7.2562 -15.7911 -6.3530 4.7677 -5094.0205 -2159.4950 -314.5645 28.3087 -162.1045 177.6336 -98.0661 57.3090 -151.9983 -1260.8348 -1101.2022 -486.6861 2.9854 -8.8335 17.9060 0 -785.501806 9.838E-9 2.138E-5 4.127415,5.777871,-9.905286,-4.506709,-7.9246231,3.6640265 C01 [X(C19H13N1)] -0.2857936 -0.5499133 -0.7424573 @ 0.000081523 -0.000025871 -0.000003451 0.000015467 -0.000002923 -0.000005967 0.000008118 -0.000005585 -0.000005960 -0.000012958 0.000015457 0.000018929 0.000002252 0.000022262 0.000022886 -0.000001484 -0.000020573 -0.000032006 -0.000005082 -0.000017404 0.000001939 0.000000345 -0.000001386 0.000006252 -0.000014708 -0.000002576 -0.000004122 -0.000006997 0.000001731 -0.000002026 -0.000004916 -0.000015031 -0.000010734 0.000012048 -0.000004861 -0.000005018 -0.000011317 0.000005028 0.000003070 0.000000544 0.000016231 -0.000002339 0.000010301 0.000003630 0.000001760 -0.000002255 0.000037554 0.000084172 0.000039287 -0.000021733 -0.000013039 -0.000077618 0.000005276 -0.000072039 -0.000021423 -0.000032373 -0.000033821 -0.000028615 0.000050125 0.000058555 0.000002757 0.000001190 -0.000004264 -0.000002709 -0.000001853 -0.000000967 -0.000000827 0.000004438 -0.000001422 -0.000002338 -0.000000915 0.000002568 0.000004851 0.000002852 -0.000006580 -0.000007348 0.000000159 -0.000003736 0.000004122 0.000005604 -0.000001084 -0.000004606 -0.000002918 -0.000001095 0.000004415 0.000005014 0.000001006 -0.000006844 0.000001940 -0.000005260 0.000012979 -0.000014256 0.000012742 0.000006660 -0.000000332 0.000004614 0.000006377 -0.000007901 -0.000003566 242.20999999999987 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256446 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26210.inp" -scrdir="/scratch/" chk=000256446-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256446 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000043 0.065197 0.016336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.335968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.2230028760 226 532 226 67 67 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 33 33 33 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 0 242.20999999999987 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.782380 0.000000 6.121441 1.474836 0.000000 6.011326 1.430275 2.351139 0.000000 4.727987 2.366432 1.437399 2.378678 0.000000 4.581878 2.383727 2.379331 1.493157 1.494523 0.000000 6.845903 2.461340 3.688610 1.409627 3.768426 2.637384 0.000000 4.201584 3.697649 2.459512 3.774580 1.412803 2.657394 5.143662 0.000000 8.156729 1.408839 2.625610 2.468785 3.749914 3.721858 2.860035 5.025829 0.000000 6.903265 2.614455 1.408354 3.730704 2.478867 3.720937 5.013339 2.857824 3.309496 0.000000 3.812989 3.690674 3.733811 2.516573 2.623699 1.377360 3.151050 3.363400 4.948630 5.028621 0.000000 8.209199 2.815433 4.268757 2.435063 4.751757 3.878169 1.415871 6.162378 2.461472 5.398680 4.552367 0.000000 5.273022 4.267322 2.811344 4.747298 2.442164 3.892811 6.155827 1.415692 5.402151 2.456443 4.752548 6.985382 0.000000 8.783282 2.430854 3.859663 2.822889 4.744848 4.296840 2.462185 6.114323 1.415753 4.702902 5.286480 1.418190 6.669383 0.000000 6.532295 3.854232 2.431595 4.734413 2.836432 4.307135 6.106490 2.463809 4.704183 1.414958 5.436321 6.668859 1.416893 6.079518 0.000000 2.466098 4.970624 4.693354 3.932784 3.341992 2.589307 4.609364 3.500606 6.299918 5.814066 1.472047 6.014808 4.896220 6.732506 5.889535 0.000000 2.835167 6.133869 5.936376 4.995509 4.599975 3.776571 5.452582 4.666499 7.417331 7.054516 2.512761 6.861136 6.020845 7.721286 7.083591 1.424408 0.000000 1.361880 5.450362 4.890796 4.654063 3.508894 3.240195 5.513803 3.265991 6.815447 5.803229 2.547681 6.864203 4.514250 7.421466 5.638046 1.428281 2.426410 0.000000 2.442779 7.373051 7.011882 6.306586 5.606367 4.996255 6.824636 5.376196 8.699475 8.010674 3.801280 8.238263 6.623547 9.072276 7.835631 2.453044 1.409486 2.766812 0.000000 1.367516 7.608186 7.045540 6.694523 5.614176 5.280506 7.389350 5.135899 8.981120 7.898536 4.271136 8.796174 6.252780 9.502546 7.547316 2.799854 2.429808 2.335371 1.414172 0.000000 6.624447 3.464186 4.540160 2.189780 4.326977 2.957862 1.096010 5.607147 3.955885 5.918075 2.966264 2.177161 6.765861 3.450470 6.899958 4.321354 4.956115 5.363201 6.323555 7.014024 0.000000 3.259071 4.555117 3.462340 4.345836 2.190308 2.989584 5.617407 1.092542 5.934547 3.949952 3.236038 6.780129 2.169620 6.913133 3.444996 2.914137 3.943489 2.515682 4.458095 4.128605 5.890856 0.000000 8.859147 2.185569 2.949049 3.467061 4.289031 4.568109 3.955518 5.404605 1.095511 3.147023 5.868964 3.453408 5.501385 2.182741 4.552769 7.151958 8.313306 7.549868 9.552746 9.750515 5.051312 6.406466 0.000000 7.970542 2.926074 2.182730 4.259624 3.474926 4.560087 5.383932 3.953337 3.133544 1.095571 5.915699 5.488584 3.449822 4.541252 2.182947 6.812962 8.051871 6.846148 9.056998 8.974845 6.384524 5.045355 2.617204 0.000000 4.554705 4.050173 4.441251 2.673139 3.541252 2.103838 2.775772 4.422935 5.120355 5.809182 1.100682 4.175936 5.789666 5.159582 6.371997 2.162437 2.727747 3.391882 4.096365 4.809527 2.242918 4.324019 6.138108 6.598326 0.000000 8.953158 3.910934 5.362720 3.428926 5.789266 4.798724 2.178140 7.195489 3.449111 6.488202 5.279071 1.095557 8.063366 2.178798 7.764213 6.712242 7.429465 7.635919 8.809086 9.456748 2.501243 7.756031 4.351475 6.538826 4.714485 0.000000 5.331946 5.360933 3.906666 5.785175 3.432607 4.813466 7.188138 2.174327 6.491130 3.445482 5.503965 8.062524 1.095380 7.764126 2.178417 5.393295 6.403520 4.834473 6.796161 6.275639 7.740181 2.486958 6.551242 4.350305 6.575627 9.134959 0.000000 9.867352 3.426391 4.785356 3.918460 5.779634 5.391208 3.449397 7.123251 2.179178 5.450648 6.372283 2.178348 7.577407 1.095653 6.858777 7.822297 8.792924 8.505786 10.151812 10.593661 4.346227 7.960739 2.511943 5.099827 6.198251 2.500249 8.667699 0.000000 7.394242 4.776537 3.427303 5.766745 3.932006 5.401222 7.113670 3.451441 5.447606 2.179481 6.527135 7.574538 2.179010 6.855698 1.095682 6.929191 8.100427 6.596471 8.783763 8.422357 7.946803 4.340131 5.106123 2.514100 7.466922 8.665329 2.503096 7.536993 0.000000 3.931432 6.223565 6.224147 4.996082 5.005097 3.998909 5.236109 5.266475 7.410318 7.413876 2.729516 6.597972 6.625907 7.561248 7.581211 2.185382 1.096296 3.429267 2.180394 3.430856 4.624966 4.670808 8.357584 8.350242 2.569112 7.060125 7.089679 8.596256 8.617371 0.000000 2.085161 4.971631 4.324701 4.374939 3.066183 3.056886 5.349545 2.845655 6.303921 5.146692 2.791472 6.603896 3.979379 7.009182 4.993677 2.192563 3.429082 1.095295 3.860097 3.307249 5.370789 2.351964 6.956521 6.158267 3.721484 7.440158 4.369367 8.067760 5.928502 4.351828 0.000000 3.422168 8.291033 7.981076 7.178732 6.592179 5.930896 7.591749 6.363696 9.589825 8.987403 4.694839 8.990802 7.585534 9.892588 8.807079 3.453198 2.185536 3.860652 1.094523 2.180497 7.004702 5.436068 10.466581 10.026956 4.833239 9.488930 7.715190 10.957563 9.742288 2.529602 4.953141 0.000000 2.093159 8.655080 8.024290 7.776341 6.594899 6.350235 8.481646 5.986869 10.036073 8.796625 5.365939 9.887483 6.986969 10.584908 8.331611 3.894715 3.434630 3.308765 2.192505 1.095709 8.094509 4.937476 10.779259 9.882452 5.891830 10.542860 6.867235 11.676152 9.139866 4.355318 4.172381 2.532672 0.000000 C19H13N 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 0 242.20999999999987 AuxInfo=1/0/N:14,15,12,13,19,17,9,10,7,8,20,11,18,16,2,3,4,5,6,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:33N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5;s2;s3;s6;s7;s8;s9s12;s10s13;s11;s16;s1s16;s17;s1s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659232 0.2330452 0.1703371 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= 10731 NPrTT= 55737 LenC2= 9538 LenP2D= 31377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -785.296928231501 -785.371223412747 -0.074295181245 -785.479540493058 -0.108317080311 -785.481886020143 -0.002345527085 -785.500592904203 -0.018706884061 -785.501837374100 -0.001244469897 -785.501870463980 -0.000033089879 -785.501895469647 -0.000025005668 -785.501821698854 0.000073770793 -785.501821074287 0.000000624567 -785.501822091738 -0.000001017451 -785.501822173406 -0.000000081668 -785.501822198070 -0.000000024664 -785.501822199640 -0.000000001570 -785.501822199764 -0.000000000125 -785.501822199778 -0.000000000014 -785.501822199823 -0.000000000045 -785.501822200 17 7.814388456544e+02 -4.463682613761e+03 1.576518943031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858036. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.30D+03 2.59D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.03D+02 2.17D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D+00 8.44D-02. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.82D-04 2.22D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.72D-07 2.79D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.43D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.01D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.550 3.451 254.090 -8.822 8.894 96.970 752.104 -12.088 549.149 -21.131 34.999 171.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.800S 2018-02-24T06:17:30.000+01:00 -14.00609 -9.94310 -9.94248 -9.93772 -9.93179 -9.93128 -9.92577 -9.92474 -9.91774 -9.91545 -9.91534 -9.91458 -9.91262 -9.91123 -9.91069 -9.91043 -9.91024 -9.90935 -9.90909 -9.90781 -0.87118 -0.81628 -0.77044 -0.75835 -0.73395 -0.71518 -0.69733 -0.67751 -0.66019 -0.65047 -0.60166 -0.58150 -0.57471 -0.55459 -0.53291 -0.52150 -0.50646 -0.47774 -0.46307 -0.45009 -0.44511 -0.43281 -0.41643 -0.40578 -0.39880 -0.39573 -0.38433 -0.37870 -0.37158 -0.36706 -0.36401 -0.36063 -0.35389 -0.33400 -0.32055 -0.31826 -0.31523 -0.29766 -0.29453 -0.29099 -0.26674 -0.25680 -0.25009 -0.22972 -0.20943 -0.19897 -0.19708 -0.10528 -0.06753 -0.06300 -0.04338 -0.03265 -0.00329 0.02161 0.07009 0.08588 0.09383 0.10095 0.10279 0.11265 0.11750 0.12346 0.12675 0.12852 0.13168 0.13571 0.14169 0.14798 0.15526 0.17111 0.18072 0.19074 0.19417 0.19876 0.20438 0.20863 0.21462 0.22001 0.22794 0.23370 0.24806 0.25303 0.25771 0.26731 0.27125 0.28072 0.28389 0.28645 0.28837 0.29849 0.30528 0.30974 0.31856 0.31914 0.32866 0.33430 0.33812 0.34727 0.35270 0.35774 0.35900 0.36170 0.36862 0.37555 0.38130 0.38322 0.38399 0.38865 0.39264 0.39637 0.40044 0.40647 0.40925 0.41220 0.41612 0.42219 0.43380 0.43544 0.44500 0.44881 0.45179 0.46315 0.47035 0.49058 0.49980 0.50463 0.51973 0.52645 0.54345 0.54919 0.56750 0.57220 0.58947 0.59334 0.59643 0.59847 0.60305 0.61348 0.62337 0.64228 0.64955 0.65142 0.67158 0.67964 0.69616 0.70713 0.71954 0.74481 0.81281 0.82708 0.83618 0.85387 0.87055 0.88521 0.90865 0.91459 0.93148 0.94219 0.94536 0.95859 0.98126 0.98612 0.99676 1.01174 1.02070 1.03488 1.06316 1.10543 1.12244 1.13532 1.15605 1.16825 1.17220 1.18754 1.20889 1.23117 1.23568 1.26696 1.27709 1.29531 1.33881 1.37262 1.41327 1.44894 1.48349 1.52400 22.25421 22.40826 22.45040 22.49014 22.51465 22.56508 22.57800 22.59222 22.60843 22.62443 22.64005 22.67519 22.70292 22.71365 22.72812 22.73673 22.77320 22.79470 22.81693 31.51454 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.010612 0.163355 0.135564 0.015917 0.117428 0.368850 -0.371009 -0.364501 -0.403239 -0.414689 -0.448387 -0.255310 -0.266888 -0.238350 -0.237161 0.392849 -0.322899 -0.512228 -0.189277 -0.348302 0.238476 0.271915 0.246599 0.248115 0.233144 0.227691 0.230709 0.228869 0.229108 0.247966 0.287144 0.232288 0.245642 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 N C C C C C C C C C C C C C C C C C C C 0.010612 0.163355 0.135564 0.015917 0.117428 0.368850 -0.132533 -0.092587 -0.156640 -0.166574 -0.215243 -0.027620 -0.036179 -0.009481 -0.008052 0.392849 -0.074933 -0.225085 0.043012 -0.102660 0.00000 -2.06097912e-01 -6.71098101e-01 -6.65283481e-01 3.63549570e+02 3.45130900e+00 2.54090031e+02 -8.82187948e+00 8.89356368e+00 9.69704771e+01 -3.4735 -0.0009 -0.0007 -0.0005 3.7319 4.1680 39.2902 45.3730 70.4492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2864 45.3685 70.4453 105.5583 137.0144 149.4592 172.0836 199.3141 258.0898 281.3948 331.3060 395.4321 398.8653 420.8358 427.7602 442.5397 500.5188 510.4440 542.5288 566.6455 593.0741 613.2174 618.1165 633.3994 670.0326 718.6794 721.7231 740.6108 752.6062 760.7761 784.3808 793.1096 810.3242 830.8019 865.4022 877.1930 885.7823 913.7067 927.5191 948.3752 949.8279 962.4940 984.3660 986.1818 989.3928 994.7594 1003.4115 1024.9222 1028.6694 1034.9234 1076.7386 1111.3800 1115.9307 1142.2986 1169.9462 1176.9928 1198.2218 1201.5156 1234.9813 1252.3794 1286.6702 1304.9377 1306.5975 1332.8903 1355.9741 1380.5044 1402.9211 1411.0135 1438.1577 1444.5031 1456.4243 1467.1054 1480.6806 1539.3050 1577.2685 1583.2854 1590.4038 1613.0020 1613.5713 1642.5701 3075.9214 3120.6747 3126.3492 3128.8732 3129.6819 3137.5537 3139.4082 3141.9439 3143.4060 3157.1083 3162.5414 3166.5146 3174.0701 4.6357 4.6222 5.3145 4.5701 3.6904 5.0534 5.4460 4.6513 4.0667 4.6354 3.9108 3.2042 3.4668 5.4407 3.4050 3.4686 3.5309 4.8761 6.4976 3.2823 6.4722 7.3657 7.0534 3.4183 6.2949 3.2336 2.5831 1.8643 1.4948 4.9097 1.7597 2.5251 1.8860 5.6141 1.6526 1.4169 1.6713 3.7208 1.3374 1.5149 1.4870 1.4492 1.3419 1.4012 1.3563 7.0036 3.7142 2.3497 2.9356 1.9064 2.9733 1.7474 1.6166 1.7942 1.1286 1.1279 1.3697 1.8646 2.0953 2.0974 1.9275 2.0491 3.3892 1.5039 1.7012 4.1737 3.2372 2.0093 2.2876 2.7718 2.2342 2.6987 4.0672 5.0286 5.7442 6.3138 6.6966 7.0659 7.1271 8.5795 1.0868 1.0864 1.0860 1.0877 1.0884 1.0914 1.0909 1.0926 1.0940 1.0960 1.1002 1.1000 1.0970 0.0042 0.0056 0.0155 0.0300 0.0408 0.0665 0.0950 0.1089 0.1596 0.2163 0.2529 0.2952 0.3250 0.5677 0.3671 0.4002 0.5212 0.7485 1.1268 0.6209 1.3413 1.6319 1.5878 0.8080 1.6651 0.9840 0.7927 0.6025 0.4989 1.6742 0.6379 0.9358 0.7296 2.2831 0.7292 0.6424 0.7726 1.8302 0.6779 0.8028 0.7904 0.7910 0.7661 0.8029 0.7822 4.0833 2.2033 1.4543 1.8302 1.2030 2.0310 1.2716 1.1861 1.3794 0.9102 0.9206 1.1587 1.5859 1.8829 1.9382 1.8801 2.0558 3.4091 1.5742 1.8429 4.6865 3.7539 2.3570 2.7877 3.4076 2.7922 3.4224 5.2538 7.0202 8.4196 9.3252 9.9797 10.8314 10.9330 13.6382 6.0582 6.2334 6.2541 6.2737 6.2813 6.3299 6.3346 6.3548 6.3691 6.4364 6.4831 6.4987 6.5114 1.2178 0.1787 0.3595 2.7292 0.0356 2.0545 0.1563 0.2998 0.3820 0.3080 0.0371 1.9486 4.3232 0.7059 2.3714 2.3111 1.7977 0.4002 1.3296 0.0957 7.4454 1.9270 5.4067 5.8018 0.4298 17.7453 28.1379 74.7675 11.5674 3.7765 59.5609 22.2831 20.5984 1.4723 18.8401 0.8395 0.9370 4.5282 1.1599 3.9408 10.4693 3.5498 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