Gaussian 09 GINC-KIMIK2020 CBGUSER 000102379 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2953999999998 1 1 AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32253.inp" -scrdir="/scratch/" chk=000102379.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102379 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 10 12 3 4 5 13 37 7 8 12 9 22 23 10 11 13 24 25 15 14 18 17 26 27 16 19 16 28 29 30 31 32 20 33 21 34 21 35 36 1.7272 1.7065 1.6312 1.4515 1.4517 1.7653 0.9861 1.4443 1.3805 1.3146 1.5261 1.099 1.0899 1.3901 1.4197 1.5215 1.0963 1.096 1.4004 1.4176 1.4101 1.4734 1.0944 1.0949 1.4019 1.4038 1.3994 1.0856 1.089 1.095 1.0961 1.093 1.3942 1.0686 1.3965 1.0882 1.3929 1.0865 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 5 2 7 7 8 6 6 6 9 9 22 6 6 10 7 7 7 13 13 24 1 1 8 8 8 14 1 1 6 2 2 2 9 9 26 11 11 16 10 10 16 14 14 15 12 12 12 30 30 31 11 11 20 14 14 21 18 18 21 19 19 20 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 4 5 13 5 13 13 37 8 12 12 9 22 23 22 23 23 10 11 11 13 24 25 24 25 25 8 15 15 14 18 18 6 17 17 9 26 27 26 27 27 16 19 19 16 28 28 15 29 29 30 31 32 31 32 32 20 33 33 21 34 34 21 35 35 20 36 36 91.9469 108.7578 108.7188 97.4683 121.5302 108.9169 108.7712 115.4846 127.4185 117.2889 115.2926 112.6219 109.1495 112.5658 105.6085 117.8288 97.3566 112.1813 127.2289 120.5898 112.6415 109.8484 110.0474 109.6787 109.3685 104.9731 109.2211 129.3201 121.4589 118.201 121.8606 119.9385 111.3582 122.0753 126.5665 111.2705 107.6624 107.5271 111.1561 110.1045 109.0038 119.8759 118.7475 121.3766 118.1778 121.3704 120.4518 121.6967 120.1566 118.1467 110.9394 111.5874 112.1337 106.6055 109.0091 106.3032 120.1314 128.1525 111.4384 120.7957 120.5212 118.6831 120.11 120.1109 119.7662 120.2769 119.8291 119.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 4 5 13 3 3 3 4 4 4 5 5 5 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 11 11 6 6 10 10 7 7 7 24 24 24 25 25 25 1 1 8 8 8 8 18 18 8 8 14 14 1 1 1 6 6 6 11 11 19 19 11 11 16 16 10 10 28 28 11 11 33 33 14 14 34 34 18 18 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 10 10 12 12 3 3 3 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 8 15 6 17 37 37 37 9 26 27 9 26 27 9 26 27 9 22 23 9 22 23 10 11 10 11 1 17 1 17 13 24 25 13 24 25 13 24 25 1 15 1 15 14 18 14 18 2 26 27 2 26 27 2 26 27 16 28 16 28 16 19 16 19 20 33 20 33 30 31 32 30 31 32 15 29 15 29 21 34 21 34 14 29 14 29 21 35 21 35 20 36 20 36 19 36 19 36 0.0112 179.9917 0.0046 -179.9629 41.3396 175.6224 -71.6043 172.8147 -65.1523 52.1665 59.9994 -177.9675 -60.6488 -74.4544 47.5787 164.8974 -90.0061 153.0405 46.1176 90.0622 -26.8912 -133.8141 -179.9037 0.1165 0.0292 -179.9507 179.9199 -0.1143 -0.0201 179.9457 179.9867 57.4067 -57.6885 -60.9749 176.4452 61.35 46.351 -76.229 168.6758 -0.024 179.9937 179.9574 -0.0249 179.9816 0.0112 0.0033 -179.9671 179.1219 59.1372 -61.7583 -58.2029 -178.1876 60.9169 56.4155 -63.5692 175.5353 -179.9478 0.0231 0.0306 -179.9985 0.0116 -179.962 179.9826 0.009 179.9549 6.5543 -0.015 -173.4156 -111.6582 7.0582 126.192 68.3795 -172.9042 -53.7704 -0.0055 179.9999 179.9674 -0.0272 -0.0031 179.9165 -179.9763 -0.0567 -0.0153 179.9793 -179.9865 0.0082 0.015 -178.6737 174.4432 -4.2455 0.0031 179.682 -179.9179 -0.239 -0.0091 -179.6878 178.6842 -0.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 11957 LenP2D= 37375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00086 0.00180 0.00359 0.00746 0.01245 0.01607 0.01747 0.01861 0.01900 0.01951 0.01954 0.01996 0.02031 0.02070 0.02075 0.02080 0.02090 0.02092 0.02154 0.02157 0.02170 0.02331 0.03454 0.03581 0.04151 0.04313 0.04609 0.05078 0.05945 0.07254 0.07306 0.07489 0.07810 0.08232 0.08520 0.09609 0.11036 0.11721 0.12922 0.13614 0.14246 0.15533 0.15891 0.15983 0.16000 0.16000 0.16000 0.16005 0.16010 0.16082 0.16248 0.17107 0.19679 0.21995 0.22010 0.22058 0.22472 0.22711 0.24187 0.24621 0.24924 0.25000 0.25152 0.25269 0.26028 0.26262 0.29674 0.30579 0.31578 0.32381 0.33961 0.34122 0.34156 0.34197 0.34273 0.34329 0.34409 0.34417 0.34698 0.34948 0.35045 0.35226 0.35262 0.35292 0.35332 0.35845 0.37704 0.38636 0.39125 0.41294 0.42718 0.43706 0.44648 0.44868 0.45421 0.45606 0.45839 0.46514 0.47684 0.50422 0.58065 0.62034 0.68140 0.92933 RFO step: Lambda=-6.44050201D-08. 1 2 0.00103278 0.00000054 0.00000044 0.00000007 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 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 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 3.41079 3.33505 3.48821 3.05140 3.05795 3.64363 1.89117 2.82844 2.71540 2.57166 2.92634 2.08163 2.07879 2.67761 2.74516 2.89577 2.08734 2.09183 2.67767 2.75610 2.71088 2.82617 2.08088 2.08012 2.71518 2.70514 2.62568 2.06501 2.06880 2.09208 2.08094 2.08792 2.64456 2.05723 2.63604 2.06968 2.69040 2.06831 2.06668 1.56526 1.93913 1.93989 1.60880 2.10074 1.92667 1.88461 1.91127 2.18356 2.08142 2.01810 1.94155 1.87876 1.88391 1.92060 1.97339 1.86149 1.92350 2.26785 2.09178 1.92722 1.93091 1.90712 1.92666 1.90301 1.86769 1.95393 2.16561 2.16363 2.01959 2.21783 2.04566 1.96362 2.11989 2.19956 1.87763 1.79799 1.80896 1.99403 2.01822 1.94144 2.12142 2.09092 2.07079 2.04349 2.11657 2.12312 2.12600 2.06723 2.08992 1.94795 1.92587 1.95493 1.86990 1.88738 1.87419 2.11957 2.12625 2.03727 2.11679 2.06667 2.09971 2.11237 2.08273 2.08806 2.08081 2.10557 2.09676 0.01391 -3.12104 0.00183 3.12849 -1.05832 1.33114 -3.02802 -2.79837 -0.68604 1.33890 1.50410 -2.66676 -0.64182 -0.82486 1.28746 -2.97078 -1.45917 2.71862 0.71534 1.66607 -0.43933 -2.44260 -3.12965 -0.00035 0.02776 -3.12612 3.13903 0.01319 -0.01740 3.13995 -3.13687 1.00812 -1.04383 -1.05628 3.08870 1.03676 1.02312 -1.11508 3.11616 -0.02521 3.10975 3.12725 -0.02097 -3.09622 0.06173 0.03207 -3.09317 2.97153 0.98718 -1.30019 -1.17096 3.12787 0.84049 0.87602 -1.10833 2.88747 3.12935 -0.00664 -0.00482 -3.14080 -0.02026 3.13253 3.10666 -0.02373 -3.13740 0.01999 0.02075 -3.10504 -1.93731 0.13973 2.22671 1.18722 -3.01892 -0.93195 -0.00473 -3.13790 3.12579 -0.00738 0.01002 -3.13850 -3.12070 0.01396 0.01752 -3.13260 -3.12970 0.00337 -0.00366 -3.13634 3.12290 -0.00978 0.00765 3.13858 -3.12689 0.00405 -0.01105 3.14115 3.12160 -0.00939 -0.00002 0.00001 -0.00006 0.00004 -0.00010 0.00004 -0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00030 0.00003 -0.00006 -0.00001 -0.00003 -0.00003 0.00000 0.00010 -0.00011 0.00001 0.00002 0.00005 0.00002 0.00006 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00017 -0.00002 -0.00008 -0.00005 0.00020 0.00004 -0.00004 -0.00001 0.00001 0.00006 -0.00002 0.00002 0.00003 -0.00011 -0.00001 0.00002 -0.00001 0.00010 0.00005 0.00003 -0.00015 0.00003 -0.00008 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00015 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-0.00001 -0.00002 -0.00007 -0.00008 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00004 0.00006 0.00005 -0.00003 0.00000 0.00005 0.00001 -0.00010 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00016 -0.00007 0.00016 0.00003 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00008 -0.00010 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 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 0.00011 0.00002 -0.00015 0.00000 0.00044 0.00037 0.00034 0.00000 0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00005 0.00032 0.00034 0.00033 0.00015 0.00016 0.00016 -0.00024 -0.00029 -0.00007 -0.00012 0.00032 0.00015 0.00016 -0.00001 -0.00034 -0.00031 -0.00036 -0.00036 -0.00033 -0.00038 -0.00036 -0.00033 -0.00038 -0.00005 0.00005 -0.00001 0.00009 -0.00004 -0.00016 -0.00010 -0.00021 -0.00007 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00008 0.00004 -0.00002 -0.00007 0.00004 -0.00002 0.00015 0.00008 0.00008 -0.00003 -0.00003 -0.00015 -0.00118 -0.00115 -0.00117 -0.00101 -0.00098 -0.00099 0.00002 0.00003 0.00008 0.00009 -0.00007 -0.00001 -0.00014 -0.00008 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00008 0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00004 0.00001 0.00007 0.00004 -0.00011 0.00003 -0.00024 0.00004 -0.00015 -0.00001 -0.00004 -0.00004 -0.00001 0.00012 -0.00012 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00008 0.00008 -0.00002 0.00026 0.00005 -0.00005 -0.00001 0.00002 0.00005 0.00000 0.00002 0.00003 -0.00011 -0.00001 0.00002 -0.00001 0.00004 0.00009 0.00004 -0.00016 0.00004 -0.00006 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00008 0.00004 0.00013 0.00005 -0.00010 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00006 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00008 0.00012 0.00092 0.00084 0.00083 -0.00027 -0.00022 -0.00018 -0.00029 -0.00025 -0.00021 -0.00022 -0.00018 -0.00014 0.00088 0.00082 0.00092 0.00042 0.00036 0.00046 -0.00059 -0.00066 -0.00015 -0.00021 0.00056 0.00035 0.00015 -0.00007 0.00033 0.00044 0.00043 0.00041 0.00052 0.00051 0.00030 0.00041 0.00040 0.00008 0.00017 0.00014 0.00023 -0.00021 -0.00041 -0.00028 -0.00048 0.00043 0.00039 0.00048 0.00046 0.00043 0.00051 0.00032 0.00029 0.00037 0.00010 0.00005 -0.00001 -0.00005 0.00014 0.00002 0.00032 0.00019 0.00010 0.00004 -0.00010 -0.00016 -0.00204 -0.00199 -0.00204 -0.00181 -0.00176 -0.00181 0.00008 0.00002 0.00020 0.00014 -0.00015 -0.00009 -0.00027 -0.00021 -0.00015 -0.00009 -0.00010 -0.00004 -0.00004 -0.00008 0.00001 -0.00003 0.00000 0.00005 -0.00006 -0.00001 0.00009 0.00005 0.00013 0.00009 3.41068 3.33508 3.48797 3.05143 3.05780 3.64362 1.89113 2.82841 2.71538 2.57178 2.92622 2.08162 2.07882 2.67764 2.74518 2.89579 2.08735 2.09185 2.67767 2.75613 2.71089 2.82615 2.08088 2.08013 2.71520 2.70513 2.62566 2.06501 2.06880 2.09205 2.08093 2.08796 2.64456 2.05722 2.63604 2.06967 2.69038 2.06831 2.06668 1.56528 1.93913 1.93993 1.60881 2.10065 1.92675 1.88459 1.91152 2.18361 2.08137 2.01809 1.94156 1.87881 1.88390 1.92062 1.97342 1.86138 1.92349 2.26787 2.09177 1.92726 1.93100 1.90716 1.92651 1.90305 1.86763 1.95397 2.16558 2.16362 2.01959 2.21787 2.04562 1.96358 2.11992 2.19959 1.87755 1.79803 1.80908 1.99408 2.01812 1.94142 2.12142 2.09093 2.07078 2.04352 2.11654 2.12311 2.12599 2.06723 2.08994 1.94801 1.92586 1.95487 1.86992 1.88738 1.87418 2.11959 2.12621 2.03728 2.11680 2.06667 2.09970 2.11237 2.08271 2.08808 2.08079 2.10557 2.09677 0.01390 -3.12114 0.00175 3.12861 -1.05740 1.33198 -3.02719 -2.79863 -0.68627 1.33871 1.50381 -2.66701 -0.64203 -0.82509 1.28728 -2.97093 -1.45829 2.71943 0.71626 1.66649 -0.43896 -2.44213 -3.13024 -0.00101 0.02762 -3.12634 3.13959 0.01354 -0.01725 3.13988 -3.13654 1.00855 -1.04339 -1.05587 3.08922 1.03727 1.02342 -1.11467 3.11656 -0.02513 3.10992 3.12739 -0.02074 -3.09642 0.06132 0.03179 -3.09365 2.97196 0.98758 -1.29972 -1.17050 3.12830 0.84101 0.87634 -1.10804 2.88784 3.12945 -0.00659 -0.00482 -3.14086 -0.02012 3.13255 3.10698 -0.02354 -3.13730 0.02003 0.02065 -3.10520 -1.93935 0.13775 2.22467 1.18541 -3.02068 -0.93376 -0.00465 -3.13788 3.12599 -0.00724 0.00987 -3.13859 -3.12097 0.01375 0.01737 -3.13269 -3.12980 0.00332 -0.00371 -3.13642 3.12291 -0.00980 0.00765 3.13863 -3.12694 0.00404 -0.01096 3.14119 3.12173 -0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000012 0.004692 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.985602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 10 12 3 4 5 13 37 7 8 12 9 22 23 10 11 13 24 25 15 14 18 17 26 27 16 19 16 28 29 30 31 32 20 33 21 34 21 35 36 1.8049 1.7648 1.8459 1.6147 1.6182 1.9281 1.0008 1.4967 1.4369 1.3609 1.5486 1.1015 1.1001 1.4169 1.4527 1.5324 1.1046 1.107 1.417 1.4585 1.4345 1.4955 1.1012 1.1008 1.4368 1.4315 1.3894 1.0928 1.0948 1.1071 1.1012 1.1049 1.3994 1.0886 1.3949 1.0952 1.4237 1.0945 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 3 3 3 4 4 5 2 7 7 8 6 6 6 9 9 22 6 6 10 7 7 7 13 13 24 1 1 8 8 8 14 1 1 6 2 2 2 9 9 26 11 11 16 10 10 16 14 14 15 12 12 12 30 30 31 11 11 20 14 14 21 18 18 21 19 19 20 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 4 5 13 5 13 13 37 8 12 12 9 22 23 22 23 23 10 11 11 13 24 25 24 25 25 8 15 15 14 18 18 6 17 17 9 26 27 26 27 27 16 19 19 16 28 28 15 29 29 30 31 32 31 32 32 20 33 33 21 34 34 21 35 35 20 36 36 89.6826 111.1039 111.1476 92.1777 120.3633 110.39 107.9802 109.5075 125.1088 119.2566 115.6285 111.2425 107.6452 107.9399 110.0422 113.0671 106.6554 110.2084 129.9381 119.85 110.4215 110.6331 109.27 110.3898 109.0344 107.0107 111.952 124.0802 123.9666 115.7138 127.0724 117.2076 112.507 121.461 126.0258 107.5803 103.0171 103.6455 114.2496 115.6354 111.2364 121.5486 119.8011 118.6472 117.0832 121.2704 121.6456 121.8108 118.4438 119.7437 111.6092 110.3444 112.0092 107.1373 108.1392 107.3831 121.4422 121.825 116.7271 121.2829 118.4115 120.3044 121.0296 119.3315 119.6369 119.2214 120.6404 120.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 4 5 13 3 3 3 4 4 4 5 5 5 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 11 11 6 6 10 10 7 7 7 24 24 24 25 25 25 1 1 8 8 8 8 18 18 8 8 14 14 1 1 1 6 6 6 11 11 19 19 11 11 16 16 10 10 28 28 11 11 33 33 14 14 34 34 18 18 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 10 10 12 12 3 3 3 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 8 15 6 17 37 37 37 9 26 27 9 26 27 9 26 27 9 22 23 9 22 23 10 11 10 11 1 17 1 17 13 24 25 13 24 25 13 24 25 1 15 1 15 14 18 14 18 2 26 27 2 26 27 2 26 27 16 28 16 28 16 19 16 19 20 33 20 33 30 31 32 30 31 32 15 29 15 29 21 34 21 34 14 29 14 29 21 35 21 35 20 36 20 36 19 36 19 0.7968 -178.8227 0.1049 179.2491 -60.6375 76.2689 -173.4926 -160.3346 -39.3073 76.7131 86.1784 -152.7943 -36.7739 -47.2612 73.7661 -170.2134 -83.6044 155.7653 40.9862 95.4588 -25.1715 -139.9506 -179.3157 -0.0202 1.5908 -179.1137 179.8533 0.7559 -0.9967 179.9059 -179.7294 57.7607 -59.8068 -60.5207 176.9695 59.4019 58.6202 -63.8897 178.5427 -1.4443 178.1756 179.1785 -1.2016 -177.4001 3.5367 1.8377 -177.2255 170.2564 56.5615 -74.4956 -67.0913 179.2138 48.1567 50.192 -63.5029 165.4401 179.2985 -0.3804 -0.2759 -179.9548 -1.1609 179.4808 177.9987 -1.3597 -179.7599 1.1453 1.1891 -177.9057 -110.9998 8.006 127.581 68.0226 -172.9716 -53.3967 -0.2709 -179.7884 179.0946 -0.4229 0.574 -179.823 -178.8029 0.8001 1.0039 -179.4847 -179.3184 0.1929 -0.2099 -179.6991 178.9289 -0.5602 0.4382 179.8274 -179.1573 0.2319 -0.6333 179.9744 178.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.431226 0.000000 8.724353 1.845882 0.000000 8.140070 1.614729 2.856749 0.000000 7.005485 1.618199 2.860263 2.804909 0.000000 2.608700 5.302375 6.489930 5.986229 5.324175 0.000000 4.035206 4.218053 5.177575 5.023712 4.532521 1.496749 0.000000 2.679086 6.083904 7.429125 6.435604 6.212983 1.436926 2.603633 0.000000 4.832646 2.801908 4.082661 3.585186 3.131469 2.513525 1.548551 3.377250 0.000000 1.804915 7.214978 8.622136 7.602968 7.107031 2.340742 3.780468 1.416930 4.540702 0.000000 4.065773 6.207868 7.560472 6.223504 6.635999 2.618218 3.232206 1.452677 3.768726 2.483336 0.000000 1.764832 5.960526 7.094722 6.844444 5.642411 1.360866 2.466402 2.368189 3.351573 2.517351 3.772192 0.000000 6.271884 1.928127 2.719455 2.914532 2.874460 3.861166 2.530248 4.748758 1.532377 5.995941 4.921921 4.673429 0.000000 4.590887 7.492691 8.918095 7.335638 7.879521 3.857538 4.666950 2.464930 5.161551 2.792314 1.458465 4.800327 6.329665 0.000000 2.851611 8.330756 9.814512 8.523553 8.264270 3.699191 5.068533 2.501789 5.747373 1.416960 2.932978 3.916246 7.186779 2.469746 0.000000 4.102806 8.431018 9.923357 8.386681 8.587417 4.255649 5.394916 2.841887 5.977215 2.393964 2.526741 4.838713 7.302917 1.436814 1.389449 0.000000 2.847170 5.915114 6.788051 7.084668 5.400571 2.546106 2.973569 3.803475 3.702606 3.989707 5.141227 1.495545 4.730373 6.261779 5.365062 6.332363 0.000000 5.258602 5.526923 6.743347 5.367665 6.280131 3.240924 3.181775 2.584694 3.466395 3.842793 1.434538 4.574278 4.240838 2.469455 4.362490 3.803170 5.738977 0.000000 6.022377 8.061220 9.442176 7.647164 8.642562 5.100100 5.665808 3.787956 6.021107 4.223015 2.500309 6.153956 6.990943 1.431501 3.754002 2.466932 7.584143 2.826158 0.000000 6.513645 6.291078 7.443069 5.809071 7.218083 4.633929 4.518088 3.844443 4.652517 4.949149 2.471996 5.956080 5.190676 2.833366 5.164185 4.269225 7.138240 1.399441 2.431415 0.000000 6.849983 7.551480 8.802535 6.984064 8.366362 5.421770 5.619260 4.329788 5.827266 5.115221 2.881645 6.644348 6.525735 2.463495 4.930252 3.756193 7.967725 2.457523 1.394932 1.423697 0.000000 4.271400 4.480883 5.136224 5.554042 4.668106 2.110263 1.101549 3.434260 2.186463 4.417062 4.230675 2.546434 2.779535 5.633591 5.776591 6.253815 2.496054 4.217187 6.674932 5.527555 6.643367 0.000000 4.659408 4.642350 5.448309 5.243781 5.266208 2.112978 1.100051 2.775977 2.223286 4.086656 2.983654 3.265059 2.809700 4.404711 5.224231 5.320315 3.892428 2.630857 5.224551 3.854370 5.018706 1.765825 0.000000 4.967375 3.035925 4.569248 3.307429 3.469873 2.761693 2.196265 3.147763 1.104571 4.335052 3.220393 3.773585 2.178919 4.502206 5.358503 5.401824 4.439368 2.846231 5.242114 3.916719 5.020152 3.104279 2.604459 0.000000 4.610313 2.853095 4.217088 3.855492 2.570465 2.757635 2.180544 3.751380 1.106951 4.659963 4.414995 3.166914 2.163318 5.727860 5.914516 6.341725 3.265988 4.367148 6.707550 5.585443 6.661798 2.512444 3.119157 1.777871 0.000000 6.520683 2.426246 2.556714 3.718997 3.123464 4.208217 2.807798 5.309408 2.224137 6.490629 5.661580 4.807715 1.101156 7.107555 7.771830 8.010977 4.545916 5.067458 7.848330 6.074828 7.421562 2.607159 3.140499 3.126210 2.582176 0.000000 6.876774 2.435310 2.956010 2.899320 3.738976 4.330258 2.969515 5.002437 2.240395 6.355030 4.875095 5.339474 1.100752 6.234673 7.440486 7.363790 5.562969 3.914362 6.695591 4.639003 6.036869 3.354633 2.831724 2.532696 3.115323 1.817218 0.000000 3.047647 9.224309 10.727153 9.461372 9.026400 4.530327 5.970580 3.486232 6.655689 2.193025 4.025573 4.472982 8.130248 3.467994 1.092755 2.172074 5.818903 5.455007 4.638038 6.227349 5.896611 6.586353 6.201797 6.310993 6.705475 8.669869 8.449973 0.000000 5.000352 9.402888 10.922874 9.253806 9.569559 5.349265 6.478659 3.936395 7.025345 3.396749 3.502850 5.887791 8.330244 2.182048 2.153691 1.094761 7.375432 4.651032 2.660796 4.864270 4.053719 7.342991 6.360508 6.391114 7.389354 9.069365 8.343758 2.505995 0.000000 3.523225 6.260372 6.879822 7.496332 5.927086 2.955085 3.093093 4.251186 4.084388 4.552900 5.501814 2.163741 4.872792 6.668960 5.916927 6.819739 1.107080 5.982718 7.943104 7.359198 8.248668 2.317443 3.815899 4.934913 3.852382 4.506399 5.612957 6.401574 7.865369 0.000000 2.844476 6.768600 7.660195 7.953544 6.055957 3.421823 4.046132 4.499198 4.684109 4.362050 5.912729 2.143449 5.740837 6.894002 5.631007 6.755753 1.101184 6.657585 8.272581 8.052047 8.783532 3.593444 4.962040 5.355136 4.107250 5.537569 6.617424 5.888366 7.740060 1.776704 0.000000 3.634470 5.030360 5.885545 6.296481 4.388336 2.874063 2.900401 4.210428 3.185926 4.598054 5.427489 2.167005 4.073065 6.646500 5.988231 6.857954 1.104882 5.831982 7.901251 7.213125 8.154382 2.407228 3.939353 4.019475 2.534102 3.844265 5.027974 6.512688 7.920346 1.791093 1.777740 0.000000 5.420188 4.632070 5.724460 4.619799 5.496492 3.040341 2.497643 2.893871 2.668265 4.289426 2.211351 4.394167 3.223718 3.477636 5.072825 4.722585 5.337079 1.088638 3.912767 2.124598 3.418411 3.486901 1.887742 2.230740 3.691647 4.029889 2.851110 6.153508 5.641935 5.506650 6.340890 5.290641 0.000000 6.615030 9.086519 10.504567 8.615882 9.619776 6.019603 6.697808 4.641596 7.062413 4.818133 3.483783 6.972573 8.068620 2.177304 4.046137 2.658201 8.438442 3.921297 1.095225 3.430864 2.164983 7.691872 6.282373 6.262997 7.696241 8.931506 7.782010 4.741623 2.381072 8.823550 9.050338 8.809134 5.007888 0.000000 7.414075 6.114171 7.092130 5.493457 7.240319 5.321402 4.917761 4.736941 4.896145 5.936247 3.456500 6.676258 5.112075 3.927792 6.237762 5.363459 7.732185 2.158011 3.421081 1.094504 2.183107 5.865959 4.173937 4.204563 5.900058 5.993165 4.369158 7.308092 5.937983 7.888200 8.706953 7.702861 2.425289 4.334400 0.000000 7.927488 8.260660 9.451951 7.536147 9.168807 6.501480 6.623274 5.423280 6.761194 6.176289 3.975204 7.735314 7.332497 3.456984 5.890402 4.633187 9.047290 3.443756 2.167227 2.187773 1.093641 7.638563 5.969334 5.925200 7.621851 8.246894 6.742159 6.802586 4.739897 9.309280 9.873652 9.210602 4.306178 2.504954 2.514010 0.000000 9.557446 2.375403 1.000763 3.064523 3.182876 7.386863 6.120374 8.291267 4.936453 9.461814 8.390659 7.964380 3.645723 9.710226 10.627626 10.717907 7.634164 7.554141 10.185812 8.177836 9.512054 6.101404 6.411326 5.327183 4.982533 3.543096 3.841561 11.529466 11.696017 7.774009 8.455717 6.681574 6.566394 11.229521 7.777264 10.110537 0.000000 0.3477962 0.1569318 0.1167573 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 11811 LenP2D= 36554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 247 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1655.29409419225 -1654.16570462031 1.128389571941 -1655.51645958804 -1.350754967730 -1655.86380428088 -0.347344692842 -1655.94752135770 -0.083717076821 -1655.98685442797 -0.039333070264 -1655.99070713775 -0.003852709781 -1655.99145358718 -0.000746449431 -1655.99161005149 -0.000156464312 -1655.99163036400 -0.000020312511 -1655.99168772969 -0.000057365690 -1655.99168631935 0.000001410336 -1655.99168824918 -0.000001929829 -1655.99168831856 -0.000000069379 -1655.99168838693 -0.000000068368 -1655.99168839027 -0.000000003337 -1655.99168839053 -0.000000000267 -1655.99168839058 -0.000000000045 -1655.99168839056 0.000000000021 -1655.99168839 19 1.652657453822e+03 -7.815518389860e+03 2.535373044859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30806270e+00 -1.27581499e+00 2.09899249e+00 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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022001289 -0.054672359 -0.017464405 -0.020480711 -0.000423906 0.075438316 0.063613233 0.030865808 0.052038525 -0.073995188 0.115182746 -0.109321792 0.073060266 -0.135675610 -0.054827865 0.013317995 0.017992522 0.014222435 0.032197839 -0.007702231 0.027022768 -0.009141145 0.025639451 -0.002350889 -0.005963012 0.010968278 -0.010747614 -0.005621274 0.015600783 -0.000158245 0.024836226 -0.006372529 0.010677783 0.008264427 -0.036672867 -0.003970968 -0.043240793 -0.016067031 0.040509110 0.000469024 0.006238112 0.002494839 -0.014925418 0.008699974 -0.005297792 -0.015955062 -0.027281237 -0.010445279 0.002154776 -0.009245617 0.000062652 0.000489948 0.031722928 -0.002307317 -0.002544567 0.021075153 0.001749770 0.009446036 -0.003965027 0.003717005 -0.020410739 0.009543635 -0.005955157 -0.001451889 -0.011014370 -0.001729766 -0.005879300 0.012266464 -0.005365300 -0.001586686 0.006327355 -0.004411029 0.001176269 -0.007429842 -0.001850749 0.005538427 -0.002017544 0.002722438 0.000392912 0.005192613 0.003219086 -0.003316824 -0.003354981 -0.001901135 -0.002878019 0.002781340 -0.000892038 0.002988380 -0.001225187 0.007313424 -0.002650878 -0.002789940 -0.001515254 0.006905176 0.001979423 -0.001258350 0.007118018 -0.011400586 0.002189474 -0.004708123 -0.000779606 -0.002432281 0.003944797 0.002971113 0.002072479 -0.001822071 0.005183571 -0.000126814 0.002659237 0.007859200 -0.001120068 0.135675610 0.028410219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1656.09853538431 -1656.09905666046 -0.000521276153 -1656.09893831874 0.000118341723 -1656.09906066259 -0.000122343849 -1656.09906558070 -0.000004918114 -1656.09941731399 -0.000351733283 -1656.09941462768 0.000002686305 -1656.09941790098 -0.000003273298 -1656.09941781579 0.000000085186 -1656.09941794530 -0.000000129510 -1656.09941797210 -0.000000026796 -1656.09941797272 -0.000000000620 -1656.09941797288 -0.000000000156 -1656.09941797286 0.000000000020 -1656.09941797290 -0.000000000044 -1656.09941797 15 1.649910278791e+03 -7.677224946014e+03 2.468888184620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.419144 -88.301366 -18.905538 -18.885542 -18.885286 -14.260437 -10.164239 -10.124468 -10.114951 -10.106308 -10.081136 -10.078725 -10.070874 -10.066381 -10.061382 -10.059399 -10.053871 -10.046960 -10.040044 -10.037514 -10.034710 -8.009819 -7.903054 -6.029372 -6.028861 -6.026629 -5.924783 -5.919979 -5.914647 -1.104928 -1.104214 -1.021948 -1.000731 -0.956288 -0.937636 -0.895566 -0.890330 -0.865906 -0.835510 -0.826440 -0.808470 -0.790549 -0.751878 -0.733062 -0.703753 -0.700993 -0.687666 -0.667525 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29.118940 29.118380 29.118487 22.045443 15.955817 15.954563 15.957167 15.952313 15.954649 15.954263 15.954987 15.956697 15.953637 15.954050 15.953900 15.953655 15.954944 15.953738 15.955134 18.407527 18.391901 17.470435 17.475127 17.477722 17.453872 17.460148 17.470268 1.969481 2.486654 2.779461 2.874680 1.731129 1.678243 1.582440 1.591698 1.605854 1.620364 1.752334 1.807096 1.718098 2.143267 1.632333 1.531912 1.601078 1.979794 1.567978 1.363393 1.494987 1.267490 1.325333 1.429599 1.631998 1.378844 1.477861 1.852341 1.371492 1.449671 1.352711 1.337734 1.350050 1.376186 1.448754 2.024389 1.559763 1.550609 1.560173 1.407905 1.204359 2.140958 1.258197 1.453305 1.528491 1.422280 1.418448 1.228836 2.232618 2.321927 1.651992 1.868456 2.304042 2.470667 1.263664 1.886185 3.383058 1.559047 1.514665 2.086800 2.804400 1.512350 2.841932 2.483543 1.674531 2.487336 1.988031 1.554751 1.540255 1.422836 1.702701 1.434670 1.386761 1.319191 1.612870 1.278187 1.282606 1.269590 1.233848 1.367091 1.283370 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3.617128 3.683031 4.498345 3.219014 3.314268 2.961191 3.667019 4.590497 13.832569 13.838076 13.861997 13.885016 13.853249 13.871312 29.660339 29.847824 57.410472 57.408245 57.406198 57.410988 57.401112 57.403335 57.400820 57.387343 57.412820 57.379103 57.404156 57.400210 57.399755 57.390726 57.378828 80.070367 105.860335 105.856687 105.854849 495.207297 495.401600 1.649910278791D+03 PT10009.600S 2017-07-27T01:07:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.486118 1.251354 -0.571100 -0.539168 -0.510637 -0.102101 -0.523807 0.557825 -0.361349 -0.521426 0.211398 -0.067823 -0.688787 0.518338 -0.288526 -0.455157 -0.725741 -0.250553 -0.431259 -0.315405 -0.215609 0.278491 0.308132 0.301199 0.260162 0.298077 0.265283 0.275740 0.277974 0.281999 0.287292 0.279871 0.230696 0.271496 0.256746 0.265762 0.404497 1.00000 -14.26044 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0.91588 0.79751 0.14954 0.00603 0.23442 1.17439 0.81397 0.75619 0.57758 0.92817 0.90745 0.77427 0.19618 0.06575 0.22094 1.17442 0.81405 0.75782 0.56192 0.90775 0.93172 0.75976 0.07770 0.08472 0.20299 1.17442 0.81411 0.75888 0.54750 0.88886 0.95654 0.75885 0.01300 0.13075 0.17803 0.51307 0.22057 0.51171 0.20318 0.50871 0.20798 0.50455 0.22778 0.50175 0.19219 0.50254 0.19566 0.50872 0.21687 0.51060 0.21491 0.49781 0.22338 0.50184 0.21697 0.50022 0.22217 0.52299 0.25274 0.51251 0.22037 0.51231 0.23151 0.51150 0.22395 0.46720 0.12987 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 S S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.429917 1.054234 -0.560314 -0.481581 -0.501206 -0.152636 -0.456716 0.572635 -0.345323 -0.498004 0.281184 -0.028438 -0.616904 0.445553 -0.300843 -0.440340 -0.714657 -0.289722 -0.414907 -0.272864 -0.220938 0.266359 0.285114 0.283319 0.267661 0.306057 0.301802 0.274408 0.274484 0.278809 0.281191 0.277619 0.224263 0.267116 0.256180 0.264553 0.402933 1.00000 -1.55993042e+00 -1.85029963e+00 1.58837292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9649 -4.7030 4.0372 7.3579 -92.5202 -95.9346 -138.2484 -4.5692 20.2056 1.0602 16.3809 12.9665 -29.3473 -4.5692 20.2056 1.0602 -73.1990 -9.6051 22.3588 -85.5753 63.7175 -8.4987 -47.9606 2.2132 29.4718 -7.6627 -5548.3587 -2798.7510 -592.2637 100.5226 221.0695 -402.2520 12.7556 8.0183 -42.5724 -1681.6926 -1465.1043 -674.4111 -6.4574 71.8343 -58.2936 0 -1656.099418 3.581E-9 2.279E-5 12.1787883,9.6402483,-21.8190366,-3.3970794,15.0224056,0.7882494 C01 [X(C15H16N1O3S2)] -2.2096691 -1.632608 1.6356481 @ -0.000019736 0.000026747 -0.000017950 0.000065493 -0.000111285 -0.000015819 -0.000036257 0.000004263 -0.000071978 -0.000000048 0.000032137 -0.000031568 -0.000011673 0.000082366 0.000044177 -0.000019997 0.000076295 0.000032424 0.000025271 -0.000016341 -0.000041939 0.000008861 -0.000002058 0.000000197 -0.000024917 -0.000005948 0.000029492 0.000002775 -0.000032917 0.000001837 0.000013888 -0.000007879 -0.000001296 0.000025989 -0.000067212 -0.000005274 -0.000017498 -0.000013716 0.000019034 -0.000005538 0.000014557 0.000001098 0.000001740 0.000010357 0.000006863 -0.000007813 -0.000008158 0.000001430 -0.000011513 -0.000000507 0.000008106 -0.000002701 0.000015844 0.000009481 0.000002329 -0.000004390 0.000005907 -0.000005834 0.000001240 -0.000002060 0.000007365 0.000001200 0.000007060 0.000002242 0.000007773 0.000003583 0.000000955 -0.000004974 0.000007820 0.000013469 0.000005531 -0.000001674 -0.000002420 -0.000005075 -0.000010970 0.000003902 0.000000487 -0.000006350 -0.000005562 -0.000002179 0.000005809 -0.000001430 0.000000516 0.000004570 0.000001073 0.000003604 0.000004488 0.000007452 0.000006534 -0.000006269 -0.000006267 0.000000198 0.000005873 -0.000001030 -0.000002968 -0.000012836 -0.000004489 -0.000001439 -0.000005277 0.000001886 0.000001888 0.000003363 0.000002013 -0.000002334 0.000004613 0.000001282 -0.000000480 0.000003992 -0.000003262 -0.000001678 0.000020043 306.2953999999998 AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000102379 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2953999999998 1 1 AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-985.inp" -scrdir="/scratch/" chk=000102379-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 000102379 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000061 0.087710 0.028172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.3271058453 258 592 258 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 306.2953999999998 AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.431226 0.000000 8.724352 1.845881 0.000000 8.140069 1.614728 2.856749 0.000000 7.005486 1.618200 2.860262 2.804909 0.000000 2.608699 5.302375 6.489929 5.986229 5.324175 0.000000 4.035206 4.218054 5.177575 5.023712 4.532522 1.496748 0.000000 2.679085 6.083904 7.429124 6.435603 6.212983 1.436926 2.603632 0.000000 4.832645 2.801908 4.082661 3.585185 3.131470 2.513525 1.548551 3.377249 0.000000 1.804915 7.214978 8.622135 7.602967 7.107032 2.340742 3.780467 1.416930 4.540702 0.000000 4.065773 6.207868 7.560472 6.223504 6.636000 2.618218 3.232206 1.452677 3.768726 2.483336 0.000000 1.764832 5.960526 7.094721 6.844442 5.642411 1.360865 2.466402 2.368189 3.351572 2.517351 3.772191 0.000000 6.271883 1.928127 2.719456 2.914531 2.874460 3.861166 2.530248 4.748757 1.532377 5.995940 4.921921 4.673429 0.000000 4.590887 7.492691 8.918095 7.335638 7.879521 3.857539 4.666950 2.464930 5.161551 2.792314 1.458464 4.800327 6.329665 0.000000 2.851611 8.330756 9.814512 8.523552 8.264270 3.699191 5.068533 2.501789 5.747372 1.416959 2.932977 3.916246 7.186778 2.469747 0.000000 4.102806 8.431018 9.923357 8.386680 8.587417 4.255650 5.394916 2.841888 5.977215 2.393963 2.526740 4.838713 7.302916 1.436814 1.389449 0.000000 2.847169 5.915114 6.788050 7.084668 5.400571 2.546105 2.973568 3.803474 3.702606 3.989706 5.141226 1.495545 4.730373 6.261779 5.365061 6.332363 0.000000 5.258602 5.526923 6.743347 5.367665 6.280132 3.240925 3.181775 2.584695 3.466394 3.842793 1.434539 4.574278 4.240838 2.469455 4.362490 3.803171 5.738977 0.000000 6.022377 8.061220 9.442177 7.647164 8.642563 5.100101 5.665808 3.787956 6.021107 4.223014 2.500309 6.153956 6.990942 1.431500 3.754002 2.466932 7.584143 2.826159 0.000000 6.513645 6.291078 7.443068 5.809070 7.218083 4.633929 4.518087 3.844443 4.652516 4.949148 2.471996 5.956079 5.190675 2.833366 5.164185 4.269225 7.138240 1.399440 2.431416 0.000000 6.849983 7.551480 8.802534 6.984063 8.366362 5.421771 5.619259 4.329788 5.827265 5.115221 2.881646 6.644347 6.525734 2.463495 4.930253 3.756193 7.967725 2.457522 1.394932 1.423698 0.000000 4.271400 4.480884 5.136224 5.554041 4.668107 2.110262 1.101549 3.434259 2.186463 4.417062 4.230675 2.546434 2.779535 5.633591 5.776590 6.253814 2.496054 4.217187 6.674932 5.527554 6.643366 0.000000 4.659408 4.642350 5.448309 5.243781 5.266209 2.112979 1.100051 2.775977 2.223287 4.086656 2.983654 3.265059 2.809700 4.404710 5.224231 5.320315 3.892429 2.630858 5.224552 3.854369 5.018705 1.765825 0.000000 4.967375 3.035925 4.569247 3.307428 3.469874 2.761693 2.196265 3.147762 1.104571 4.335052 3.220393 3.773584 2.178919 4.502206 5.358503 5.401824 4.439368 2.846231 5.242114 3.916718 5.020151 3.104279 2.604459 0.000000 4.610313 2.853096 4.217088 3.855492 2.570466 2.757635 2.180545 3.751379 1.106952 4.659963 4.414996 3.166913 2.163319 5.727860 5.914515 6.341725 3.265988 4.367149 6.707550 5.585443 6.661798 2.512444 3.119158 1.777872 0.000000 6.520682 2.426247 2.556714 3.718997 3.123465 4.208217 2.807799 5.309407 2.224137 6.490628 5.661580 4.807714 1.101156 7.107555 7.771829 8.010977 4.545916 5.067458 7.848330 6.074827 7.421561 2.607159 3.140499 3.126211 2.582177 0.000000 6.876774 2.435309 2.956009 2.899319 3.738976 4.330258 2.969516 5.002437 2.240395 6.355030 4.875096 5.339474 1.100752 6.234673 7.440486 7.363790 5.562970 3.914362 6.695592 4.639003 6.036869 3.354633 2.831725 2.532697 3.115324 1.817218 0.000000 3.047647 9.224309 10.727153 9.461371 9.026400 4.530327 5.970579 3.486232 6.655689 2.193025 4.025572 4.472982 8.130248 3.467994 1.092755 2.172073 5.818902 5.455007 4.638037 6.227349 5.896611 6.586352 6.201797 6.310993 6.705475 8.669869 8.449973 0.000000 5.000352 9.402888 10.922874 9.253806 9.569560 5.349265 6.478658 3.936395 7.025345 3.396748 3.502849 5.887791 8.330243 2.182049 2.153691 1.094761 7.375432 4.651033 2.660796 4.864271 4.053719 7.342991 6.360507 6.391114 7.389354 9.069365 8.343758 2.505995 0.000000 3.523225 6.260372 6.879821 7.496331 5.927086 2.955085 3.093093 4.251186 4.084388 4.552900 5.501814 2.163741 4.872792 6.668961 5.916927 6.819739 1.107080 5.982718 7.943104 7.359198 8.248668 2.317443 3.815899 4.934913 3.852381 4.506398 5.612957 6.401574 7.865369 0.000000 2.844476 6.768601 7.660195 7.953544 6.055958 3.421822 4.046132 4.499198 4.684109 4.362051 5.912729 2.143450 5.740837 6.894002 5.631007 6.755754 1.101185 6.657586 8.272581 8.052047 8.783532 3.593444 4.962040 5.355137 4.107250 5.537569 6.617425 5.888366 7.740060 1.776704 0.000000 3.634470 5.030360 5.885545 6.296480 4.388336 2.874063 2.900402 4.210428 3.185926 4.598054 5.427490 2.167006 4.073065 6.646501 5.988231 6.857954 1.104883 5.831983 7.901252 7.213125 8.154382 2.407229 3.939353 4.019475 2.534102 3.844265 5.027975 6.512688 7.920346 1.791093 1.777740 0.000000 5.420188 4.632070 5.724460 4.619798 5.496492 3.040342 2.497643 2.893871 2.668265 4.289426 2.211352 4.394167 3.223718 3.477636 5.072825 4.722585 5.337079 1.088638 3.912767 2.124597 3.418411 3.486901 1.887742 2.230740 3.691647 4.029888 2.851110 6.153508 5.641935 5.506650 6.340890 5.290642 0.000000 6.615030 9.086519 10.504567 8.615881 9.619776 6.019603 6.697807 4.641596 7.062412 4.818133 3.483783 6.972573 8.068619 2.177303 4.046138 2.658200 8.438442 3.921297 1.095225 3.430864 2.164984 7.691872 6.282373 6.262997 7.696240 8.931505 7.782010 4.741623 2.381072 8.823549 9.050338 8.809134 5.007888 0.000000 7.414075 6.114171 7.092130 5.493457 7.240319 5.321402 4.917762 4.736941 4.896145 5.936247 3.456501 6.676258 5.112075 3.927791 6.237763 5.363459 7.732185 2.158011 3.421082 1.094504 2.183107 5.865959 4.173938 4.204563 5.900059 5.993165 4.369159 7.308093 5.937984 7.888200 8.706954 7.702862 2.425289 4.334400 0.000000 7.927488 8.260660 9.451951 7.536147 9.168807 6.501481 6.623274 5.423281 6.761194 6.176289 3.975205 7.735314 7.332497 3.456984 5.890402 4.633187 9.047290 3.443756 2.167228 2.187773 1.093641 7.638563 5.969334 5.925200 7.621852 8.246894 6.742160 6.802586 4.739898 9.309280 9.873653 9.210603 4.306178 2.504954 2.514010 0.000000 9.557445 2.375403 1.000763 3.064523 3.182875 7.386863 6.120375 8.291266 4.936453 9.461813 8.390659 7.964379 3.645723 9.710226 10.627625 10.717907 7.634163 7.554141 10.185812 8.177836 9.512053 6.101404 6.411326 5.327183 4.982532 3.543096 3.841560 11.529466 11.696016 7.774008 8.455717 6.681573 6.566394 11.229521 7.777264 10.110537 0.000000 C15H16NO3S2(1+) 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 0 306.2953999999998 AuxInfo=1/0/N:17,21,20,9,19,18,16,15,7,13,12,14,11,10,8,6,3,4,5,1,2/E:(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37SSOO1O1NCC3CC3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s1s8;s8;s1s6;s2s9;s11;s10;s14s15;s12;s11;s14;s18;s19s20;s7;s7;s9;s9;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3477962 0.1569318 0.1167573 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= 13861 NPrTT= 69122 LenC2= 11811 LenP2D= 36554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1655.36274256294 -1653.86109733600 1.501645226943 -1655.07265005739 -1.211552721389 -1652.88574132332 2.186908734068 -1655.95789864805 -3.072157324732 -1655.87185799555 0.086040652502 -1656.04859823649 -0.176740240936 -1656.09591359039 -0.047315353903 -1656.09685725915 -0.000943668760 -1656.09896995959 -0.002112700437 -1656.09916718915 -0.000197229560 -1656.09926664771 -0.000099458566 -1656.09928874788 -0.000022100165 -1656.09929358153 -0.000004833648 -1656.09939435223 -0.000100770709 -1656.09939431673 0.000000035507 -1656.09939412349 0.000000193237 -1656.09939456520 -0.000000441705 -1656.09939467801 -0.000000112818 -1656.09939468208 -0.000000004069 -1656.09939468279 -0.000000000703 -1656.09939468280 -0.000000000016 -1656.09939468279 0.000000000015 -1656.09939468 23 1.649910247539e+03 -7.677225030558e+03 2.468888282492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862108. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 9.88D+02 1.76D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.07D+02 5.05D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.91D+00 1.59D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.63D-03 4.44D-03. 88 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.29D-07 3.51D-05. 14 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.73D-11 4.79D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 5.17D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.879 -12.982 294.595 34.919 6.542 131.985 473.437 -25.759 701.076 119.865 30.668 287.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3622.300S 2017-07-27T01:23:25.000+02:00 -88.41914 -88.30136 -18.90554 -18.88555 -18.88528 -14.26045 -10.16423 -10.12448 -10.11494 -10.10631 -10.08113 -10.07874 -10.07087 -10.06638 -10.06139 -10.05941 -10.05388 -10.04696 -10.04004 -10.03751 -10.03471 -8.00982 -7.90305 -6.02937 -6.02886 -6.02663 -5.92478 -5.91998 -5.91464 -1.10493 -1.10421 -1.02195 -1.00073 -0.95629 -0.93764 -0.89557 -0.89033 -0.86591 -0.83551 -0.82644 -0.80847 -0.79055 -0.75188 -0.73307 -0.70375 -0.70100 -0.68766 -0.66752 -0.63155 -0.62754 -0.60187 -0.59596 -0.59309 -0.57906 -0.57482 -0.56850 -0.55766 -0.53964 -0.53877 -0.53547 -0.52912 -0.51835 -0.51544 -0.51199 -0.50472 -0.50041 -0.49076 -0.48781 -0.47876 -0.47544 -0.46884 -0.46060 -0.44467 -0.44136 -0.43483 -0.41968 -0.39607 -0.38682 -0.37695 -0.36208 -0.36070 -0.35807 -0.34626 -0.33904 -0.24762 -0.22573 -0.20865 -0.18490 -0.18046 -0.16618 -0.14832 -0.12654 -0.11093 -0.09260 -0.08487 -0.07542 -0.07295 -0.05778 -0.04437 -0.03443 -0.03343 -0.03017 -0.01576 -0.01299 -0.00707 -0.00402 0.00904 0.01314 0.01609 0.02147 0.02864 0.03242 0.03728 0.04790 0.05019 0.05935 0.06184 0.07096 0.08878 0.09048 0.09960 0.10972 0.11196 0.12010 0.12261 0.12966 0.13564 0.14227 0.14956 0.16524 0.16997 0.17844 0.18372 0.19189 0.19819 0.20506 0.20725 0.21429 0.22201 0.22836 0.22990 0.24068 0.24739 0.24882 0.25464 0.25825 0.26169 0.26654 0.27060 0.27629 0.28675 0.28943 0.29652 0.30613 0.31191 0.31834 0.32292 0.34302 0.34993 0.36316 0.36811 0.37615 0.38775 0.40427 0.41953 0.43100 0.43497 0.44066 0.45077 0.45724 0.47178 0.47526 0.49491 0.50422 0.51096 0.51600 0.52448 0.53633 0.55954 0.56917 0.58211 0.60217 0.61244 0.63140 0.63264 0.65315 0.67100 0.67425 0.68169 0.70916 0.72308 0.72438 0.74298 0.75057 0.75634 0.77002 0.80600 0.82343 0.82626 0.83398 0.84150 0.86666 0.87017 0.87665 0.90702 0.91318 0.92754 0.93537 0.95198 0.96465 0.98144 1.00828 1.01133 1.02528 1.05275 1.07787 1.08243 1.10349 1.13361 1.15593 1.17355 1.20523 1.23612 1.25790 1.28363 1.30695 1.36539 1.41822 1.47994 4.91266 4.93828 4.94398 4.95053 4.95909 5.05278 7.12088 7.34712 22.12579 22.25610 22.33905 22.35714 22.42321 22.43737 22.44089 22.46109 22.47897 22.50070 22.52790 22.54959 22.58884 22.62983 22.65184 31.32287 41.25967 41.29911 41.33426 191.33716 191.62360 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 S S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.429834 1.054269 -0.560318 -0.481591 -0.501207 -0.152754 -0.456412 0.572602 -0.345261 -0.497964 0.281291 -0.028379 -0.616999 0.445542 -0.300842 -0.440451 -0.714643 -0.289527 -0.414976 -0.272886 -0.220954 0.266318 0.285033 0.283314 0.267627 0.306057 0.301805 0.274396 0.274500 0.278798 0.281185 0.277619 0.224203 0.267133 0.256162 0.264544 0.402932 1.00000 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 S S O O O N C C C C C C C C C C C C C C C 0.429834 1.054269 -0.157386 -0.481591 -0.501207 -0.152754 0.094939 0.572602 0.205679 -0.497964 0.281291 -0.028379 -0.009137 0.445542 -0.026446 -0.165950 0.122960 -0.065324 -0.147844 -0.016724 0.043589 1.00000 -2.35638864e+00 -1.36796827e+00 1.67329971e+00 2.52878666e+02 -1.29818660e+01 2.94594522e+02 3.49187053e+01 6.54247748e+00 1.31985494e+02 -12.8842 -6.6088 -0.0016 0.0015 0.0018 3.2309 7.2392 17.4841 24.7196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2583 17.2822 24.5645 45.6811 72.0203 79.3112 129.1654 145.8245 154.4085 166.0915 192.3244 202.4195 215.6375 228.7913 256.6826 272.4771 289.7813 307.8243 315.2363 331.0250 356.5819 360.3631 373.7083 409.5067 417.6194 460.8512 495.8395 506.7588 515.9992 527.9488 558.3031 568.2841 603.3836 627.0338 640.2344 667.7974 694.4330 725.4021 756.3393 771.7437 794.7625 823.3285 825.0968 842.9296 853.3201 873.9006 884.3817 943.0082 954.2209 964.9725 989.6220 1012.8830 1015.9587 1024.0213 1034.0325 1045.1139 1051.5816 1070.2283 1078.6572 1088.9907 1152.4528 1167.7223 1170.6757 1192.1280 1198.7333 1240.4864 1247.0912 1258.8025 1270.5234 1299.4053 1305.8435 1331.7965 1354.6739 1379.6952 1396.0888 1408.3111 1414.0632 1423.3479 1432.1591 1437.6958 1456.1823 1463.6918 1471.7515 1492.3150 1514.3103 1526.6270 1571.2530 1588.2804 1625.3791 2986.5266 3004.6168 3056.7749 3059.2779 3066.5293 3069.3929 3112.7233 3116.0437 3147.3666 3149.3442 3156.1283 3157.9734 3180.1680 3181.0121 3218.6868 3491.8157 6.9779 9.6808 5.5797 4.9274 6.0739 3.2671 6.9148 4.1573 2.4041 1.1778 3.0066 3.3202 4.0919 4.0182 2.8547 2.7858 4.9753 2.8416 4.5501 7.5928 3.3284 4.4502 7.1425 4.4725 3.4150 4.9764 4.8461 3.7658 5.4923 4.6644 6.9112 9.0132 4.5483 7.6466 5.7132 4.8618 5.0539 3.6522 1.2815 1.1386 3.3344 1.8977 1.9176 9.2370 1.7035 5.0843 1.6427 3.1742 4.2307 1.3446 1.4210 1.4101 1.9467 1.8598 2.9014 1.7743 2.2537 2.0281 1.6744 2.9990 1.7736 1.2944 2.1024 1.7864 1.3436 1.8630 1.2427 2.1864 1.4139 1.9633 1.0998 1.3121 2.0978 1.4803 5.6026 1.1720 4.4218 1.1191 2.3686 2.2985 1.3613 1.0811 1.9146 1.1231 1.8128 1.7649 7.1667 6.1316 6.3751 1.0406 1.0611 1.0633 1.0620 1.0945 1.0960 1.1003 1.1019 1.0892 1.1111 1.0899 1.0912 1.0989 1.0985 1.0909 1.0667 0.0005 0.0017 0.0020 0.0061 0.0186 0.0121 0.0680 0.0521 0.0338 0.0191 0.0655 0.0802 0.1121 0.1239 0.1108 0.1219 0.2462 0.1586 0.2664 0.4902 0.2493 0.3405 0.5877 0.4419 0.3509 0.6227 0.7020 0.5698 0.8616 0.7660 1.2692 1.7150 0.9756 1.7713 1.3798 1.2774 1.4359 1.1323 0.4319 0.3995 1.2409 0.7579 0.7691 3.8669 0.7308 2.2877 0.7570 1.6631 2.2696 0.7377 0.8199 0.8524 1.1839 1.1490 1.8278 1.1418 1.4684 1.3686 1.1478 2.0955 1.3879 1.0399 1.6976 1.4958 1.1375 1.6890 1.1387 2.0413 1.3447 1.9531 1.1049 1.3712 2.2682 1.6602 6.4338 1.3695 5.2093 1.3358 2.8624 2.7992 1.7008 1.3646 2.4434 1.4736 2.4493 2.4235 10.4246 9.1134 9.9231 5.4684 5.6440 5.8538 5.8559 6.0641 6.0837 6.2809 6.3039 6.3568 6.4929 6.3963 6.4115 6.5478 6.5490 6.6590 7.6626 1.7772 0.8845 0.5892 0.6321 2.9021 1.6132 0.7856 1.4394 0.1882 0.8174 4.8048 11.3126 1.3243 11.7067 27.5831 20.8793 15.2736 88.3195 4.0367 10.2203 1.6341 0.3657 46.2625 2.0952 1.2716 0.6903 2.6240 1.0154 11.1952 7.3654 52.4851 96.3622 9.3032 0.5449 6.5870 10.1055 12.3521 3.8958 31.1051 5.5574 17.0262 18.6051 25.0060 47.0385 9.1704 2.5996 20.2069 3.9582 55.2333 0.4454 2.4189 1.4739 3.1610 21.6148 14.4220 31.3822 2.9010 20.3187 12.5112 9.2597 14.9932 8.3818 2.3962 16.5769 4.3704 6.5986 0.8849 29.4098 5.2196 21.9722 0.8649 4.2140 35.7887 3.8169 18.8084 20.8752 8.4959 7.3509 2.2856 6.6276 37.5727 20.7903 6.0563 21.5596 39.1316 27.6979 8.4665 24.2144 2.8989 0.7320 7.3030 3.8201 2.6959 4.9577 0.8362 0.8610 1.8085 0.6700 0.0025 0.4911 2.8916 4.7720 2.5216 12.7525 99.4680 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.02 0.04 -0.05 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