Gaussian 09 GINC-KIMIK2068 CBGUSER 000224687 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.33539999999977 0 1 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24962.inp" -scrdir="/scratch/" chk=000224687.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 000224687 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 16 18 18 18 19 19 20 20 21 21 22 23 23 23 8 17 15 17 13 23 7 11 16 17 7 8 9 12 10 13 24 11 25 18 14 26 14 27 16 19 20 28 29 30 21 31 22 32 22 33 34 35 36 37 1.7614 1.7339 1.7465 1.7988 1.3779 1.4474 1.3925 1.3297 1.4237 1.302 1.4286 1.4374 1.4161 1.4321 1.3643 1.3876 1.0903 1.4471 1.093 1.4936 1.3723 1.0932 1.4257 1.0865 1.4228 1.3906 1.4032 1.1027 1.0991 1.0997 1.3964 1.0887 1.3933 1.089 1.4078 1.0896 1.0904 1.0987 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 13 7 16 7 7 8 4 4 6 1 1 6 6 6 13 8 8 11 4 4 10 7 7 14 3 3 9 12 12 13 2 2 16 5 5 15 1 1 2 11 11 11 28 28 29 15 15 21 16 16 22 19 19 22 20 20 21 3 3 3 35 35 36 1 2 3 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 17 23 11 17 8 9 9 6 12 12 6 10 10 13 24 24 11 25 25 10 18 18 14 26 26 9 14 14 13 27 27 16 19 19 15 20 20 2 5 5 28 29 30 29 30 30 21 31 31 22 32 32 22 33 33 21 34 34 35 36 37 36 37 37 107.7484 89.6386 118.2026 118.8113 111.681 116.1991 119.1572 124.6437 122.6735 117.3981 119.9276 115.9566 122.7939 121.1286 119.1396 121.6838 119.1724 118.7998 122.7118 118.4826 122.3777 118.5765 119.0452 120.4471 118.0488 121.5041 113.1818 124.4413 122.3769 118.9484 120.6051 120.4463 109.4804 129.086 121.4334 114.6357 125.1817 120.1822 116.5879 128.8475 114.5614 111.8791 111.3273 111.1339 107.2141 107.2095 107.8544 117.8765 121.2244 120.8991 118.0739 120.1086 121.8174 121.1168 119.6249 119.2582 121.3169 119.5454 119.1376 101.5695 110.4561 110.4443 110.8558 110.8736 112.1647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 17 17 15 15 23 23 13 13 13 11 11 7 7 17 17 16 16 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 1 1 6 6 6 6 24 24 8 8 25 25 4 4 4 10 10 10 7 7 26 26 3 3 9 9 2 2 19 19 2 2 16 16 5 5 15 15 15 15 31 31 16 16 32 32 19 19 33 33 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 8 8 17 17 15 15 17 17 13 13 23 23 23 7 7 11 11 16 16 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 18 18 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 10 2 5 16 19 1 5 9 14 35 36 37 6 12 10 18 15 20 1 2 4 12 4 12 1 10 1 10 13 24 13 24 14 26 14 26 11 25 11 25 3 14 3 14 4 18 4 18 28 29 30 28 29 30 13 27 13 27 12 27 12 27 5 20 5 20 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 141.0266 -42.9348 -169.1652 11.5173 -0.2851 179.8518 -179.4446 -0.029 -179.2733 0.7765 179.666 62.0062 -62.6589 -0.3255 179.9829 -0.6294 179.6382 -0.5747 179.6436 179.6665 0.3375 0.9126 -179.4034 -179.0711 0.6129 175.5416 -0.5682 -4.4756 179.4145 -0.5634 178.6803 179.4544 -1.3019 179.4995 -0.4887 -0.2009 179.8109 -176.1394 4.7508 -0.3007 -179.4105 -179.8395 0.1119 0.8975 -179.1511 0.9509 -179.318 -179.9013 -0.1702 -0.8294 119.1142 -120.6344 179.4291 -60.6272 59.6241 -0.2521 179.9097 179.7357 -0.1026 -179.7502 0.0883 0.304 -179.8575 0.5404 -179.666 -179.5842 0.2094 179.7116 -0.2146 -0.1371 179.9367 179.6332 -0.4724 -0.1373 179.7571 0.0009 -179.936 179.9275 -0.0095 0.0035 179.9697 -179.8889 0.0772 0.0666 -179.8997 -179.9962 0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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= 15225 NPrTT= 76768 LenC2= 12267 LenP2D= 37494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.07D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00111 0.00681 0.01066 0.01544 0.01622 0.01691 0.01773 0.01783 0.01833 0.01839 0.01908 0.01921 0.01964 0.01975 0.02028 0.02051 0.02062 0.02073 0.02081 0.02095 0.02112 0.02123 0.02128 0.02168 0.02215 0.02304 0.02479 0.02763 0.03842 0.07280 0.07297 0.09934 0.10621 0.14252 0.15203 0.15844 0.15987 0.16000 0.16000 0.16001 0.16002 0.16007 0.16017 0.16041 0.16069 0.16136 0.16692 0.17534 0.18053 0.21624 0.22089 0.22574 0.22792 0.23832 0.24081 0.24548 0.24690 0.24937 0.24993 0.25030 0.25064 0.25577 0.26250 0.27129 0.28268 0.30296 0.32088 0.33157 0.33391 0.33724 0.33832 0.33849 0.34404 0.34446 0.34468 0.34713 0.34792 0.34829 0.34899 0.34927 0.35027 0.35618 0.36180 0.37805 0.38554 0.39323 0.39527 0.40560 0.40926 0.41616 0.42174 0.42716 0.43580 0.45403 0.45667 0.46017 0.46852 0.48308 0.50284 0.52743 0.54821 0.57487 0.60229 0.79057 RFO step: Lambda=-2.63836718D-08. 1 2 3 0.00107906 0.00000220 0.00000000 0.00000213 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.50010 3.40038 3.42906 3.53131 2.64982 2.76974 2.62553 2.54576 2.66758 2.47832 2.74621 2.73344 2.69061 2.69874 2.62785 2.65048 2.06804 2.72537 2.06341 2.86212 2.63832 2.06760 2.70578 2.06696 2.70872 2.65995 2.67220 2.08005 2.09054 2.09079 2.67183 2.06743 2.66271 2.06714 2.68428 2.06944 2.06923 2.07815 2.09222 2.09227 1.88162 1.50801 2.05965 2.06028 1.96007 2.02044 2.08278 2.17997 2.15841 2.05620 2.06857 2.00203 2.18129 2.09986 2.10314 2.12269 2.05735 2.08378 2.10479 2.09461 2.14360 2.05657 2.08302 2.12187 2.04322 2.11809 2.01622 2.16190 2.10507 2.08495 2.08976 2.10848 1.92982 2.23196 2.12140 2.01116 2.18240 2.08962 1.99236 2.27511 2.01570 1.91385 1.93980 1.93880 1.90074 1.89979 1.86972 2.05920 2.12071 2.10327 2.07510 2.08381 2.12427 2.11158 2.08156 2.09005 2.10947 2.08766 2.08605 1.83147 1.94447 1.94473 1.91318 1.91299 1.91522 -3.11274 0.03284 3.10885 -0.03704 0.00129 -3.14101 3.13787 -0.00009 -3.13961 0.00246 3.14062 1.07165 -1.07369 0.00103 -3.14052 -0.00035 3.13974 0.00226 -3.14069 -3.13842 -0.00117 -0.00048 3.14107 -3.14150 0.00004 -3.13858 -0.00077 0.00241 3.14022 0.00035 -3.14043 -3.14062 0.00179 3.14093 -0.00019 -0.00062 3.14144 3.13881 -0.00407 0.00141 -3.14147 -3.14133 -0.00019 -0.00052 3.14062 -0.00087 -3.14093 -3.14118 0.00194 0.01000 2.11248 -2.09067 -3.13304 -1.03056 1.04947 0.00078 -3.14092 -3.14130 0.00018 3.14072 -0.00076 -0.00038 3.14133 -0.00230 3.14058 3.13995 -0.00036 -3.14027 0.00097 0.00055 -3.14140 -3.14022 0.00114 -0.00004 3.14132 -0.00035 3.14117 -3.14159 -0.00007 0.00024 -3.14154 -3.14112 0.00029 -0.00004 -3.14145 -3.14156 0.00022 -0.00001 -0.00006 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00011 0.00004 0.00000 -0.00005 -0.00007 -0.00001 0.00008 -0.00003 -0.00008 0.00015 -0.00021 0.00016 0.00000 -0.00007 0.00005 0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00013 0.00017 -0.00038 -0.00049 0.00009 0.00008 -0.00026 -0.00017 -0.00006 -0.00011 0.00010 0.00013 0.00007 -0.00020 -0.00009 0.00019 0.00038 -0.00011 -0.00009 0.00030 0.00019 0.00004 -0.00006 -0.00003 -0.00013 0.00016 0.00012 0.00024 0.00020 0.00005 0.00011 -0.00003 0.00003 0.00002 -0.00001 0.00012 0.00008 -0.00018 -0.00013 -0.00013 -0.00008 0.00001 0.00006 -0.00005 0.00000 -0.00003 -0.00022 -0.00008 -0.00027 -0.00400 -0.00433 -0.00428 -0.00381 -0.00415 -0.00410 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 3.50005 3.40027 3.42928 3.53109 2.64978 2.76970 2.62548 2.54579 2.66763 2.47829 2.74625 2.73337 2.69059 2.69876 2.62783 2.65046 2.06804 2.72535 2.06340 2.86207 2.63830 2.06760 2.70579 2.06697 2.70870 2.65990 2.67218 2.08006 2.09058 2.09076 2.67185 2.06742 2.66275 2.06713 2.68425 2.06944 2.06924 2.07816 2.09222 2.09227 1.88156 1.50803 2.05962 2.06032 1.96003 2.02039 2.08278 2.18001 2.15841 2.05619 2.06858 2.00205 2.18120 2.09993 2.10310 2.12276 2.05733 2.08376 2.10481 2.09462 2.14356 2.05654 2.08309 2.12184 2.04323 2.11811 2.01619 2.16188 2.10512 2.08494 2.08979 2.10845 1.92972 2.23196 2.12151 2.01121 2.18240 2.08958 1.99229 2.27510 2.01578 1.91382 1.93973 1.93895 1.90052 1.89996 1.86973 2.05913 2.12076 2.10329 2.07507 2.08388 2.12423 2.11156 2.08158 2.09004 2.10952 2.08764 2.08603 1.83140 1.94446 1.94472 1.91320 1.91300 1.91527 -3.11261 0.03301 3.10847 -0.03753 0.00139 -3.14093 3.13761 -0.00026 -3.13967 0.00235 3.14072 1.07178 -1.07362 0.00083 -3.14061 -0.00016 3.14012 0.00215 -3.14078 -3.13812 -0.00098 -0.00044 3.14101 -3.14153 -0.00009 -3.13842 -0.00064 0.00265 3.14042 0.00040 -3.14032 -3.14065 0.00182 3.14096 -0.00021 -0.00050 3.14153 3.13864 -0.00419 0.00128 -3.14155 -3.14132 -0.00013 -0.00057 3.14062 -0.00090 -3.14115 -3.14126 0.00167 0.00600 2.10815 -2.09494 -3.13686 -1.03471 1.04538 0.00076 -3.14094 -3.14128 0.00020 3.14070 -0.00078 -0.00045 3.14126 -0.00232 3.14054 3.13994 -0.00039 -3.14023 0.00100 0.00057 -3.14139 -3.14024 0.00115 -0.00004 3.14135 -0.00034 3.14116 -3.14157 -0.00007 0.00027 -3.14153 -3.14112 0.00027 -0.00008 -3.14146 -3.14158 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.007418 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.225243e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 16 18 18 18 19 19 20 20 21 21 22 23 23 23 8 17 15 17 13 23 7 11 16 17 7 8 9 12 10 13 24 11 25 18 14 26 14 27 16 19 20 28 29 30 21 31 22 32 22 33 34 35 36 37 1.8522 1.7994 1.8146 1.8687 1.4022 1.4657 1.3894 1.3472 1.4116 1.3115 1.4532 1.4465 1.4238 1.4281 1.3906 1.4026 1.0944 1.4422 1.0919 1.5146 1.3961 1.0941 1.4318 1.0938 1.4334 1.4076 1.4141 1.1007 1.1063 1.1064 1.4139 1.094 1.409 1.0939 1.4205 1.0951 1.095 1.0997 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 15 13 7 16 7 7 8 4 4 6 1 1 6 6 6 13 8 8 11 4 4 10 7 7 14 3 3 9 12 12 13 2 2 16 5 5 15 1 1 2 11 11 11 28 28 29 15 15 21 16 16 22 19 19 22 20 20 21 3 3 3 35 35 36 1 2 3 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 17 23 11 17 8 9 9 6 12 12 6 10 10 13 24 24 11 25 25 10 18 18 14 26 26 9 14 14 13 27 27 16 19 19 15 20 20 2 5 5 28 29 30 29 30 30 21 31 31 22 32 32 22 33 33 21 34 34 35 36 37 36 37 37 107.8088 86.4027 118.0092 118.0451 112.3038 115.7628 119.3343 124.9029 123.6681 117.8117 118.5202 114.7081 124.9785 120.313 120.501 121.6214 117.8777 119.3918 120.5958 120.0124 122.8192 117.8327 119.3481 121.5743 117.0681 121.3576 115.5209 123.8675 120.6116 119.4586 119.7343 120.8071 110.5708 127.882 121.5472 115.2312 125.0422 119.7265 114.154 130.3542 115.4914 109.6555 111.1424 111.0851 108.9042 108.8502 107.1273 117.9836 121.5077 120.5087 118.8946 119.3937 121.7117 120.9843 119.2645 119.7512 120.8637 119.6143 119.522 104.9356 111.4097 111.4247 109.6174 109.6062 109.7339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 17 17 15 15 23 23 13 13 13 11 11 7 7 17 17 16 16 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 1 1 6 6 6 6 24 24 8 8 25 25 4 4 4 10 10 10 7 7 26 26 3 3 9 9 2 2 19 19 2 2 16 16 5 5 15 15 15 15 31 31 16 16 32 32 19 19 33 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 8 8 17 17 15 15 17 17 13 13 23 23 23 7 7 11 11 16 16 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 18 18 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 10 2 5 16 19 1 5 9 14 35 36 37 6 12 10 18 15 20 1 2 4 12 4 12 1 10 1 10 13 24 13 24 14 26 14 26 11 25 11 25 3 14 3 14 4 18 4 18 28 29 30 28 29 30 13 27 13 27 12 27 12 27 5 20 5 20 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -178.3469 1.8814 178.1241 -2.1223 0.0741 -179.9664 179.7866 -0.0054 -179.8862 0.1409 179.9445 61.4013 -61.518 0.059 -179.9385 -0.02 179.8938 0.1296 -179.9484 -179.8179 -0.067 -0.0274 179.97 -179.9949 0.0025 -179.8273 -0.044 0.1381 179.9215 0.0201 -179.9332 -179.9443 0.1025 179.9622 -0.011 -0.0354 179.9914 179.8407 -0.2332 0.0809 -179.993 -179.9847 -0.0109 -0.0297 179.9441 -0.0497 -179.9622 -179.9762 0.1113 0.5729 121.0364 -119.7864 -179.5102 -59.0468 60.1305 0.045 -179.9615 -179.983 0.0106 179.95 -0.0435 -0.0215 179.985 -0.1316 179.9419 179.9059 -0.0206 -179.924 0.0556 0.0315 -179.9889 -179.9213 0.0654 -0.0025 179.9842 -0.0201 179.9755 -179.9999 -0.0043 0.0136 -179.997 -179.9728 0.0166 -0.0022 -179.9916 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.33539999999977 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005644 0.000000 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74101 1.22739 0.97746 1.00638 1.08515 0.81602 1.78965 1.80732 1.80121 0.21111 0.20872 0.20991 0.60361 0.82397 0.74341 0.20849 0.76900 0.63329 0.74105 1.22732 0.97818 1.00629 1.08992 0.84736 1.79098 1.80341 1.80241 0.21122 0.20950 0.20954 0.61422 0.77090 0.75955 0.27507 0.68796 0.63426 1.13228 0.85938 0.94367 0.89188 1.11372 1.07665 1.26038 0.27726 0.26079 0.44018 1.15974 0.83028 0.88688 0.75185 1.04891 0.95081 0.93328 0.12848 0.05649 0.27369 1.15970 0.83033 0.87864 0.75271 0.98296 0.99179 0.96624 0.07875 0.22744 0.10638 1.17429 0.81374 0.75363 0.42011 0.89649 0.90236 0.83242 -0.17312 -0.11281 0.10798 1.17433 0.81382 0.76129 0.40464 0.91709 0.85157 0.82749 0.03654 0.14438 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AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079232 0.000000 5.167382 7.921697 0.000000 4.705373 7.417211 5.637182 0.000000 2.830877 2.705810 7.875917 5.473145 0.000000 2.786136 5.840320 3.696007 2.506175 4.744910 0.000000 4.133289 7.108313 4.248387 1.389373 5.619439 1.453230 0.000000 1.852174 4.671990 4.917188 2.855930 3.304961 1.446473 2.455905 0.000000 3.078725 6.088358 2.372368 3.778968 5.601519 1.423812 2.483237 2.544871 0.000000 2.883984 5.116907 6.139583 2.449657 3.023782 2.460997 2.782091 1.390596 3.793123 0.000000 4.205101 6.557157 6.408361 1.347160 4.347260 2.828480 2.346322 2.445862 4.249039 1.442201 0.000000 5.260422 8.315432 3.751453 2.412753 7.010360 2.476539 1.428114 3.765569 2.832675 4.210164 3.639231 0.000000 4.477288 7.457879 1.402224 4.236189 6.977182 2.453898 2.848235 3.810032 1.402573 4.912466 5.049353 2.442459 0.000000 5.413265 8.480078 2.500827 3.705364 7.599197 2.854351 2.465095 4.297847 2.462242 5.088305 4.809886 1.396141 1.431837 0.000000 4.257698 1.814579 9.378172 7.837898 2.402570 6.776186 7.843638 5.414388 7.329134 5.394392 6.746666 9.179259 8.730517 9.578774 0.000000 4.030118 2.678641 9.173042 6.812653 1.411622 6.148922 7.024049 4.713112 6.949042 4.375753 5.621154 8.419677 8.338082 9.002406 1.433394 0.000000 1.799402 1.868689 6.966227 5.588787 1.311468 4.266736 5.405351 2.950766 4.830575 3.251054 4.689977 6.698562 6.232988 7.057748 2.521741 2.262261 0.000000 5.435350 7.366858 7.895250 2.452349 4.847144 4.343041 3.730009 3.824864 5.763278 2.552448 1.514568 4.863732 6.520464 6.145388 7.197996 5.898228 5.527993 0.000000 5.639292 2.900120 10.719071 9.187251 3.716812 8.183670 9.240148 6.818314 8.716131 6.738318 8.051610 10.583140 10.115375 10.983410 1.407582 2.479344 3.926632 8.376945 0.000000 5.312305 4.031294 10.380959 7.387663 2.506897 7.143494 7.828550 5.699150 8.090601 5.062802 6.093509 9.252998 9.451821 9.981687 2.462588 1.414067 3.609348 6.016843 2.871163 0.000000 6.596856 4.163186 11.753263 9.599203 4.227935 8.934751 9.844590 7.512036 9.632549 7.179899 8.364926 11.237347 11.033660 11.780655 2.418251 2.821079 4.806941 8.436963 1.413869 2.461024 0.000000 6.460685 4.605517 11.601294 8.796507 3.761741 8.481233 9.218678 7.035096 9.357944 6.462489 7.500877 10.639981 10.737827 11.330307 2.805705 2.431161 4.682089 7.373781 2.466685 1.409048 1.420458 0.000000 6.620502 9.384550 1.465682 6.496988 9.294254 4.911118 5.150608 6.234991 3.716750 7.370862 7.446401 4.285734 2.458611 2.890367 10.841586 10.610381 8.418341 8.878702 12.184472 11.793855 13.212048 13.034611 0.000000 2.644989 5.422964 2.535989 4.698487 5.416205 2.204258 3.489435 2.836672 1.094358 4.213809 4.955498 3.926244 2.144817 3.438892 6.842864 6.670213 4.441604 6.455566 8.189055 7.920507 9.218845 9.101295 3.999101 0.000000 3.063125 4.611073 7.069386 3.421526 2.171326 3.457343 3.873243 2.161408 4.698530 1.091907 2.201714 5.301114 5.905374 6.164342 4.572434 3.420346 2.780786 2.756258 5.855497 3.992940 6.182310 5.398502 8.355223 4.950090 0.000000 6.231071 9.248701 4.667470 2.586791 7.742645 3.454192 2.158399 4.613111 3.926445 4.802608 3.929995 1.094128 3.447323 2.176267 9.996983 9.137091 7.563297 4.892855 11.390161 9.858093 11.955829 11.261465 4.966100 5.020238 5.866369 0.000000 6.471571 9.524956 2.782546 4.571042 8.692975 3.948141 3.451142 5.391297 3.454190 6.148609 5.765830 2.158794 2.202435 1.093791 10.660245 10.096022 8.139148 7.022499 12.063310 11.071359 12.872300 12.422645 2.576795 4.338362 7.231434 2.508045 0.000000 6.322245 8.421393 8.154812 2.518568 5.938239 4.828077 3.906443 4.596094 6.203288 3.460861 2.151046 4.782206 6.754413 6.148996 8.296563 6.998229 6.568694 1.100715 9.476578 7.083942 9.516731 8.423820 8.991255 7.017795 3.820344 4.564501 6.904325 0.000000 5.617636 7.257704 8.439378 3.196243 4.680326 4.852534 4.385565 4.171562 6.257598 2.859598 2.174033 5.554550 7.091779 6.795797 6.931596 5.597588 5.485499 1.106267 8.038787 5.588278 8.008088 6.899799 9.468664 6.869616 2.795496 5.619614 7.691737 1.795669 0.000000 5.623402 7.296423 8.433387 3.188480 4.713312 4.850473 4.378651 4.175398 6.254734 2.866160 2.173414 5.544173 7.085321 6.786034 6.980139 5.643918 5.513170 1.106400 8.093642 5.639948 8.066715 6.956926 9.459806 6.869422 2.809117 5.606749 7.680225 1.795173 1.780129 0.000000 6.132683 3.133619 11.052777 10.011838 4.590454 8.804911 9.952205 7.501881 9.191163 7.574334 8.934311 11.250305 10.573347 11.539988 2.188101 3.477069 4.553811 9.356058 1.094035 3.965164 2.183228 3.458316 12.514222 8.556048 6.759163 12.110199 12.602475 10.456183 9.041624 9.096873 0.000000 5.568924 4.845146 10.441596 6.879920 2.768905 7.003716 7.496199 5.593550 8.093962 4.719834 5.544602 8.922167 9.402355 9.779390 3.451839 2.171303 4.041592 5.240274 3.964950 1.093885 3.461345 2.191436 11.809267 8.071690 3.628990 9.424015 10.853566 6.266594 4.767710 4.815775 5.058974 0.000000 7.645517 5.063314 12.786829 10.684062 5.322850 10.023031 10.939600 8.603568 10.696564 8.270420 9.439868 12.331970 12.098664 12.866008 3.412197 3.916117 5.866572 9.461033 2.170727 3.447499 1.095103 2.181922 14.248912 10.251230 7.264837 13.049809 13.956790 10.530833 9.003038 9.064260 2.504642 4.362232 0.000000 7.439167 5.699498 12.541534 9.388850 4.666667 9.304246 9.933545 7.862313 10.259547 7.153263 8.060431 11.361340 11.621730 12.133856 3.900586 3.425046 5.687026 7.739587 3.451337 2.170089 2.179348 1.094989 13.959646 10.065992 6.065821 11.913067 13.220817 8.738408 7.207561 7.265582 4.353205 2.525233 2.503451 0.000000 7.098699 9.667807 2.046566 7.497896 9.864069 5.727629 6.129252 6.963039 4.418541 8.180028 8.377923 5.351796 3.330034 3.962268 11.227600 11.126724 8.889402 9.839262 12.527802 12.370497 13.629827 13.557647 1.099712 4.457247 9.115944 6.062022 3.670791 10.007334 10.402824 10.394808 12.768120 12.467956 14.638048 14.521164 0.000000 7.042116 9.876315 2.135119 6.488029 9.635386 5.145551 5.203514 6.507462 4.089444 7.558231 7.511868 4.212570 2.786740 2.879066 11.276360 10.975454 8.824806 8.892443 12.634007 12.115735 13.620091 13.384204 1.107157 4.500528 8.569860 4.762935 2.375732 8.927884 9.588225 9.408409 13.003335 12.075852 14.668360 14.282263 1.803530 0.000000 7.046463 9.861181 2.135325 6.489363 9.630669 5.147513 5.204783 6.510094 4.091346 7.561119 7.514052 4.212767 2.787799 2.879013 11.260463 10.964632 8.818975 8.895042 12.614075 12.104805 13.600640 13.368824 1.107184 4.502372 8.573052 4.762522 2.374269 8.928070 9.422645 9.582126 12.980444 12.068765 14.646430 14.267051 1.803428 1.810928 0.000000 0.4632669 0.1029517 0.0843306 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= 252 253 253 253 253 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 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= 15225 NPrTT= 76768 LenC2= 12045 LenP2D= 36757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 253 253 253 253 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1673.39624487593 -1672.69387538524 0.702369490685 -1673.36999652268 -0.676121137441 -1673.77722834425 -0.407231821564 -1673.78005861238 -0.002830268128 -1673.81573939448 -0.035680782105 -1673.81763900944 -0.001899614960 -1673.81784082024 -0.000201810794 -1673.81789665382 -0.000055833581 -1673.81790008559 -0.000003431771 -1673.81804677419 -0.000146688600 -1673.81805700330 -0.000010229117 -1673.81805391910 0.000003084205 -1673.81805757775 -0.000003658650 -1673.81805767853 -0.000000100776 -1673.81805768056 -0.000000002032 -1673.81805768061 -0.000000000051 -1673.81805768065 -0.000000000045 -1673.81805768061 0.000000000041 -1673.81805768 19 1.668580598534e+03 -7.945711270551e+03 2.597623083062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93569651e-02 5.12851146e-01 -1.14976690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004631800 0.022070490 0.038364376 0.002164496 0.030474233 0.035408308 -0.002770856 0.007666023 0.005141229 0.015132237 0.005734302 -0.002801238 -0.011147738 -0.011918930 -0.016197990 -0.002398648 0.004207728 0.002488106 0.010128240 -0.012414986 -0.010340561 0.011457477 0.003139381 -0.005967711 -0.006452143 -0.007980627 -0.001748601 0.001083543 -0.023116939 -0.013637442 -0.010511272 0.002133921 0.004824312 -0.007303079 -0.017018037 -0.006497746 -0.001653732 0.000829933 0.001479855 0.003439323 0.014109673 0.006601359 0.000754169 -0.010230131 -0.010848899 0.017668000 -0.005327493 -0.001499734 -0.014041521 -0.007100926 -0.013319409 0.002670908 -0.010415417 -0.007803422 -0.006682677 0.007634951 0.006994047 0.006422461 -0.003653600 -0.002199759 -0.010184243 0.000006139 -0.003257194 -0.007854379 -0.004891749 -0.008077347 -0.007993394 0.008422038 0.007825364 -0.000129318 0.001405903 0.000858852 0.000626282 0.002219422 0.000795767 -0.001108805 -0.001425964 -0.000417745 0.004594677 0.001689543 -0.000977460 0.001375233 0.003338947 0.001513065 -0.003095360 -0.003025256 0.003242257 -0.004837780 -0.000254404 -0.001223156 -0.002411640 0.002352414 0.001960568 0.002017506 -0.001753210 -0.001404902 -0.003661100 0.001008891 -0.000047074 -0.001705010 -0.001597341 -0.002381269 0.007541744 0.003183596 -0.001323169 0.005349194 0.002520606 -0.007035593 0.008885405 -0.002023127 0.001509957 0.038364376 0.009240097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.83450520731 -1673.83455398415 -0.000048776837 -1673.83455423481 -0.000000250659 -1673.83455432426 -0.000000089447 -1673.83455454158 -0.000000217321 -1673.83455454542 -0.000000003838 -1673.83455454613 -0.000000000712 -1673.83455454618 -0.000000000049 -1673.83455454612 0.000000000060 -1673.83455455 9 1.667429351082e+03 -7.868153189948e+03 2.559473614438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130869 -88.130415 -18.798886 -14.026026 -13.990839 -10.005304 -9.973971 -9.961375 -9.959124 -9.956684 -9.956248 -9.944903 -9.941029 -9.934084 -9.929350 -9.923024 -9.922897 -9.920783 -9.918048 -9.912664 -9.909797 -9.909143 -9.886590 -7.731876 -7.731689 -5.755362 -5.753972 -5.749923 -5.748648 -5.742486 -5.741469 -0.974806 -0.908591 -0.865201 -0.793131 -0.782342 -0.766050 -0.743828 -0.714136 -0.703128 -0.686797 -0.685528 -0.662757 -0.651220 -0.625122 -0.587747 -0.570396 -0.556637 -0.550343 -0.545538 -0.512129 -0.485009 -0.480687 -0.465323 -0.450306 -0.447367 -0.436880 -0.426954 -0.418852 -0.406110 -0.400126 -0.394962 -0.393053 -0.384742 -0.380883 -0.374824 -0.368783 -0.364093 -0.357380 -0.352107 -0.339888 -0.336194 -0.332302 -0.320551 -0.319705 -0.316590 -0.309937 -0.296274 -0.285865 -0.280473 -0.263715 -0.253427 -0.247056 -0.225149 -0.222651 -0.209865 -0.201030 -0.189431 -0.086924 -0.072355 -0.050804 -0.044946 -0.044012 -0.022561 -0.021098 -0.011698 0.003034 0.038625 0.040721 0.065217 0.085525 0.091563 0.100549 0.105915 0.108286 0.122023 0.126085 0.129355 0.131997 0.142209 0.143840 0.152189 0.155699 0.159136 0.163703 0.163950 0.182061 0.194373 0.197224 0.202480 0.207061 0.210491 0.216888 0.220877 0.225665 0.248376 0.249355 0.251801 0.260069 0.261686 0.273526 0.274128 0.278534 0.285023 0.285596 0.291631 0.295725 0.309108 0.312251 0.314397 0.321815 0.322416 0.326205 0.329007 0.331647 0.338645 0.344403 0.345570 0.352959 0.354364 0.368001 0.368244 0.376350 0.380963 0.382805 0.384148 0.391565 0.393182 0.393613 0.400110 0.406224 0.410799 0.412543 0.418345 0.421186 0.423410 0.429324 0.441831 0.451610 0.458597 0.471895 0.474856 0.485131 0.488696 0.500438 0.526693 0.532994 0.537069 0.550949 0.556146 0.577702 0.578841 0.584463 0.599670 0.605750 0.610655 0.613954 0.625813 0.636037 0.645184 0.654631 0.668343 0.672391 0.688088 0.691614 0.702074 0.717543 0.725079 0.747929 0.781844 0.791872 0.797266 0.810531 0.830821 0.854675 0.857931 0.876870 0.884213 0.905335 0.920510 0.931017 0.941443 0.959810 0.975450 0.983049 0.992253 0.995312 1.015441 1.034978 1.040110 1.056172 1.069015 1.082758 1.086550 1.110618 1.117163 1.128615 1.131056 1.157473 1.178307 1.185241 1.187363 1.210910 1.263451 1.266579 1.299642 1.358791 1.429662 1.440213 1.445313 1.484139 1.520264 1.785823 5.074291 5.096640 5.099341 5.147897 5.204887 5.331275 7.445298 7.560402 22.275604 22.295349 22.434209 22.477407 22.507063 22.520928 22.555729 22.561922 22.562323 22.628770 22.629940 22.639905 22.650078 22.685283 22.728204 22.752089 22.757555 22.785634 31.540265 31.564967 41.553135 191.709877 191.844719 121.095841 121.095791 29.116448 22.044990 22.045462 15.955122 15.956377 15.954577 15.954320 15.958300 15.953317 15.955681 15.953577 15.953086 15.955382 15.956378 15.954791 15.956280 15.954342 15.953941 15.952892 15.952250 15.955360 18.392882 18.392572 17.450670 17.454880 17.459881 17.462023 17.472067 17.472641 2.538706 1.863167 1.790891 1.633368 1.678032 1.798111 2.001848 1.837428 1.665981 1.737813 1.691092 1.940099 1.627465 1.654341 1.586120 1.638842 1.586133 1.583553 1.677530 1.611966 1.620845 1.413010 1.552635 1.418393 1.435558 1.467986 1.492359 1.160489 1.274455 1.381007 1.125147 1.398615 0.978527 1.362538 1.556445 1.560300 1.585281 0.986146 1.593781 1.439032 1.255093 1.143386 1.615199 1.254539 1.677336 1.888665 1.296363 2.089892 1.457379 1.521061 1.359610 2.015880 1.276279 1.500235 1.669617 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0.26376 0.50700 0.26357 0.51355 0.23828 0.51240 0.23217 0.51477 0.25198 0.51490 0.25131 0.51269 0.23941 0.51175 0.26546 0.51175 0.26550 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.251847 0.284026 -0.264308 -0.032498 -0.013093 0.390696 -0.112419 -0.186107 -0.465107 -0.255507 0.101845 -0.326185 0.328987 -0.351876 -0.361971 0.404042 -0.461984 -0.788890 -0.272277 -0.342544 -0.238148 -0.208691 -0.536346 0.261980 0.310665 0.262458 0.247254 0.251506 0.229136 0.229427 0.248166 0.255439 0.233250 0.233793 0.247904 0.222784 0.222747 0.00000 -1.41701627e-01 2.16932146e-01 1.29934176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3602 0.5514 0.3303 0.7368 -102.6473 -141.0733 -151.9400 16.9887 7.5795 6.5940 29.2395 -9.1865 -20.0531 16.9887 7.5795 6.5940 114.2664 -157.9340 71.5178 46.0648 41.8389 58.9551 37.9147 -57.2115 21.9805 -5.3130 -10002.7279 -2722.0138 -813.1200 -47.6861 -22.5733 -560.4026 -507.9995 -303.2403 -584.6323 -2231.4915 -2346.2049 -577.4243 37.8533 1.9468 -215.4264 0 -1673.8345545 6.853E-9 1.627E-5 21.7388793,-6.8299098,-14.9089695,12.6306975,5.6351852,4.9024626 C01 [X(C18H14N2O1S2)] -0.1417016 0.2169321 0.1299342 @ -0.000055151 -0.000019089 -0.000006928 -0.000000135 0.000037844 0.000024338 -0.000001605 -0.000007635 -0.000000393 0.000013471 0.000022739 0.000010322 0.000003055 0.000023840 0.000035127 -0.000015829 0.000023817 0.000001243 -0.000004204 -0.000029745 -0.000002180 0.000022433 0.000011853 -0.000006010 -0.000007834 -0.000004100 -0.000003294 -0.000008109 0.000003898 0.000006251 -0.000015632 -0.000024762 0.000007693 0.000010666 0.000005998 0.000004899 -0.000002303 0.000018344 0.000009139 0.000001044 -0.000013610 -0.000004319 -0.000030836 -0.000034062 -0.000020046 -0.000007949 0.000000877 -0.000012619 0.000081752 -0.000042062 -0.000042394 0.000005568 0.000023273 -0.000000174 0.000012379 0.000018642 0.000003923 0.000030002 0.000005347 -0.000000261 -0.000002494 -0.000016393 -0.000012001 -0.000016025 0.000010334 0.000007943 -0.000001120 -0.000009173 -0.000011751 -0.000000048 0.000007878 0.000001139 0.000007107 0.000000097 -0.000001607 -0.000000936 -0.000001498 0.000002526 0.000001926 0.000008057 0.000003086 0.000004376 -0.000002097 0.000003061 0.000006183 -0.000007660 0.000009300 -0.000003901 -0.000006150 0.000006177 -0.000003957 -0.000001289 -0.000004911 -0.000003890 -0.000003177 0.000000314 -0.000000829 -0.000002416 -0.000003273 0.000000361 -0.000004809 -0.000001371 -0.000010983 0.000003279 -0.000002138 -0.000002932 0.000002008 -0.000004129 -0.000003620 0.000001603 0.000003318 324.33539999999977 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224687 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.33539999999977 0 1 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10603.inp" -scrdir="/scratch/" chk=000224687-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 000224687 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000036 0.093281 0.025460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.913301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.4156904241 274 632 274 88 88 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 0 324.33539999999977 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079232 0.000000 5.167381 7.921697 0.000000 4.705373 7.417210 5.637182 0.000000 2.830877 2.705810 7.875917 5.473144 0.000000 2.786136 5.840320 3.696007 2.506175 4.744910 0.000000 4.133289 7.108313 4.248388 1.389372 5.619438 1.453230 0.000000 1.852174 4.671990 4.917188 2.855930 3.304961 1.446474 2.455905 0.000000 3.078724 6.088358 2.372368 3.778968 5.601519 1.423812 2.483238 2.544871 0.000000 2.883984 5.116907 6.139583 2.449657 3.023782 2.460997 2.782090 1.390596 3.793123 0.000000 4.205100 6.557156 6.408360 1.347160 4.347260 2.828479 2.346321 2.445861 4.249038 1.442201 0.000000 5.260423 8.315432 3.751453 2.412753 7.010360 2.476539 1.428115 3.765569 2.832676 4.210165 3.639231 0.000000 4.477288 7.457879 1.402225 4.236188 6.977182 2.453897 2.848235 3.810032 1.402573 4.912465 5.049353 2.442459 0.000000 5.413266 8.480078 2.500827 3.705364 7.599198 2.854351 2.465096 4.297848 2.462243 5.088305 4.809886 1.396141 1.431837 0.000000 4.257697 1.814579 9.378172 7.837897 2.402570 6.776186 7.843638 5.414387 7.329133 5.394392 6.746666 9.179259 8.730516 9.578774 0.000000 4.030118 2.678641 9.173042 6.812654 1.411622 6.148923 7.024049 4.713113 6.949042 4.375753 5.621154 8.419677 8.338082 9.002406 1.433394 0.000000 1.799402 1.868688 6.966226 5.588787 1.311469 4.266736 5.405350 2.950766 4.830575 3.251055 4.689978 6.698563 6.232987 7.057749 2.521741 2.262261 0.000000 5.435349 7.366857 7.895250 2.452349 4.847144 4.343041 3.730008 3.824864 5.763278 2.552447 1.514568 4.863732 6.520464 6.145388 7.197995 5.898228 5.527993 0.000000 5.639291 2.900120 10.719071 9.187251 3.716812 8.183670 9.240148 6.818314 8.716131 6.738318 8.051610 10.583141 10.115374 10.983410 1.407583 2.479344 3.926632 8.376945 0.000000 5.312305 4.031293 10.380958 7.387663 2.506896 7.143494 7.828549 5.699149 8.090601 5.062802 6.093509 9.252998 9.451821 9.981687 2.462588 1.414066 3.609349 6.016842 2.871163 0.000000 6.596856 4.163186 11.753263 9.599203 4.227935 8.934751 9.844590 7.512036 9.632549 7.179899 8.364926 11.237348 11.033660 11.780655 2.418251 2.821079 4.806942 8.436963 1.413870 2.461025 0.000000 6.460685 4.605517 11.601294 8.796507 3.761741 8.481233 9.218678 7.035097 9.357944 6.462489 7.500878 10.639982 10.737827 11.330308 2.805705 2.431161 4.682090 7.373781 2.466684 1.409049 1.420458 0.000000 6.620502 9.384549 1.465682 6.496988 9.294254 4.911117 5.150608 6.234991 3.716750 7.370862 7.446400 4.285733 2.458611 2.890368 10.841586 10.610381 8.418341 8.878701 12.184472 11.793854 13.212048 13.034611 0.000000 2.644989 5.422964 2.535989 4.698487 5.416205 2.204258 3.489435 2.836672 1.094357 4.213809 4.955498 3.926244 2.144816 3.438893 6.842864 6.670213 4.441603 6.455566 8.189055 7.920507 9.218845 9.101295 3.999101 0.000000 3.063125 4.611073 7.069385 3.421526 2.171326 3.457343 3.873242 2.161408 4.698530 1.091907 2.201714 5.301114 5.905374 6.164343 4.572433 3.420347 2.780786 2.756258 5.855497 3.992940 6.182310 5.398503 8.355223 4.950089 0.000000 6.231070 9.248701 4.667470 2.586790 7.742645 3.454192 2.158399 4.613110 3.926445 4.802608 3.929995 1.094128 3.447323 2.176267 9.996982 9.137091 7.563297 4.892855 11.390161 9.858092 11.955829 11.261465 4.966100 5.020238 5.866368 0.000000 6.471571 9.524955 2.782546 4.571042 8.692975 3.948140 3.451142 5.391297 3.454190 6.148608 5.765829 2.158794 2.202435 1.093790 10.660245 10.096022 8.139148 7.022498 12.063309 11.071358 12.872300 12.422645 2.576796 4.338362 7.231433 2.508045 0.000000 6.322244 8.421393 8.154811 2.518568 5.938238 4.828077 3.906442 4.596094 6.203288 3.460861 2.151046 4.782206 6.754412 6.148996 8.296562 6.998229 6.568694 1.100715 9.476577 7.083941 9.516731 8.423821 8.991255 7.017794 3.820344 4.564500 6.904324 0.000000 5.617636 7.257704 8.439377 3.196243 4.680326 4.852534 4.385564 4.171562 6.257598 2.859598 2.174034 5.554550 7.091778 6.795797 6.931596 5.597588 5.485500 1.106268 8.038787 5.588278 8.008088 6.899800 9.468664 6.869615 2.795496 5.619613 7.691736 1.795669 0.000000 5.623402 7.296423 8.433387 3.188480 4.713312 4.850473 4.378651 4.175399 6.254735 2.866161 2.173415 5.544174 7.085321 6.786034 6.980138 5.643918 5.513171 1.106400 8.093642 5.639947 8.066715 6.956926 9.459807 6.869422 2.809118 5.606749 7.680225 1.795173 1.780129 0.000000 6.132683 3.133620 11.052777 10.011838 4.590455 8.804911 9.952205 7.501882 9.191163 7.574334 8.934311 11.250305 10.573347 11.539988 2.188102 3.477069 4.553811 9.356058 1.094035 3.965165 2.183229 3.458316 12.514221 8.556048 6.759163 12.110199 12.602475 10.456183 9.041625 9.096873 0.000000 5.568923 4.845146 10.441596 6.879919 2.768905 7.003716 7.496198 5.593550 8.093962 4.719834 5.544602 8.922167 9.402354 9.779391 3.451839 2.171303 4.041593 5.240273 3.964950 1.093885 3.461346 2.191437 11.809267 8.071690 3.628990 9.424014 10.853566 6.266594 4.767710 4.815775 5.058975 0.000000 7.645517 5.063314 12.786829 10.684062 5.322850 10.023031 10.939600 8.603568 10.696563 8.270421 9.439868 12.331971 12.098663 12.866009 3.412198 3.916117 5.866572 9.461033 2.170727 3.447499 1.095103 2.181922 14.248912 10.251230 7.264837 13.049809 13.956790 10.530833 9.003038 9.064260 2.504642 4.362233 0.000000 7.439166 5.699497 12.541533 9.388850 4.666666 9.304246 9.933544 7.862313 10.259547 7.153262 8.060431 11.361340 11.621730 12.133856 3.900586 3.425045 5.687025 7.739587 3.451336 2.170089 2.179348 1.094988 13.959645 10.065991 6.065821 11.913066 13.220817 8.738407 7.207561 7.265581 4.353205 2.525233 2.503451 0.000000 7.098699 9.667807 2.046567 7.497897 9.864069 5.727629 6.129253 6.963039 4.418541 8.180028 8.377923 5.351796 3.330034 3.962268 11.227600 11.126725 8.889402 9.839262 12.527802 12.370497 13.629828 13.557647 1.099712 4.457247 9.115944 6.062023 3.670792 10.007333 10.402824 10.394809 12.768120 12.467956 14.638048 14.521164 0.000000 7.042116 9.876315 2.135119 6.488029 9.635387 5.145551 5.203515 6.507462 4.089444 7.558231 7.511868 4.212570 2.786740 2.879066 11.276360 10.975454 8.824806 8.892443 12.634007 12.115735 13.620092 13.384205 1.107157 4.500528 8.569860 4.762936 2.375732 8.927884 9.588225 9.408410 13.003335 12.075852 14.668360 14.282262 1.803530 0.000000 7.046463 9.861181 2.135325 6.489364 9.630670 5.147513 5.204784 6.510094 4.091347 7.561120 7.514052 4.212767 2.787800 2.879013 11.260463 10.964633 8.818975 8.895042 12.614076 12.104805 13.600641 13.368825 1.107184 4.502372 8.573052 4.762522 2.374269 8.928070 9.422645 9.582127 12.980445 12.068765 14.646430 14.267051 1.803428 1.810928 0.000000 C18H14N2OS2 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 0 324.33539999999977 AuxInfo=1/0/N:18,23,22,21,20,19,14,12,10,9,11,13,6,7,16,15,8,17,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37SSON2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s6;s8;s4s10;s7;s3s9;s12s13;s2;s5s15;s1s2s5;s11;s15;s16;s19;s20s21;s3;s9;s10;s12;s14;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4632669 0.1029517 0.0843306 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= 15225 NPrTT= 76768 LenC2= 12045 LenP2D= 36757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1673.41608952686 -1672.59412274362 0.821966783245 -1673.36371831713 -0.769595573509 -1673.74795901799 -0.384240700869 -1673.77722375035 -0.029264732351 -1673.83059138398 -0.053367633634 -1673.83385834460 -0.003266960623 -1673.83428308062 -0.000424736013 -1673.83436519370 -0.000082113085 -1673.83437345807 -0.000008264365 -1673.83456442894 -0.000190970879 -1673.83456013102 0.000004297928 -1673.83456550777 -0.000005376751 -1673.83456551671 -0.000000008941 -1673.83456559405 -0.000000077344 -1673.83456561312 -0.000000019069 -1673.83456561378 -0.000000000662 -1673.83456561385 -0.000000000064 -1673.83456561382 0.000000000023 -1673.83456561 19 1.667429334570e+03 -7.868153314661e+03 2.559473724053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131225. 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= 37675 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= 1.64D-14 1.00D-09 XBig12= 1.12D+03 1.85D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.42D+02 2.15D+00. 111 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.16D+00 1.47D-01. 111 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.78D-03 6.55D-03. 96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.04D-07 7.13D-05. 23 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 6.43D-11 8.12D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.91D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 565 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.750 26.490 279.991 0.324 -0.014 98.588 792.833 71.793 656.390 0.601 0.358 152.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3413.300S Sat Dec 2 02:51:04 2017 -88.13087 -88.13040 -18.79889 -14.02602 -13.99083 -10.00529 -9.97398 -9.96138 -9.95912 -9.95668 -9.95625 -9.94490 -9.94103 -9.93408 -9.92935 -9.92303 -9.92290 -9.92079 -9.91806 -9.91266 -9.90979 -9.90915 -9.88658 -7.73188 -7.73168 -5.75535 -5.75397 -5.74992 -5.74864 -5.74249 -5.74146 -0.97481 -0.90859 -0.86520 -0.79313 -0.78234 -0.76605 -0.74383 -0.71413 -0.70313 -0.68680 -0.68553 -0.66276 -0.65122 -0.62512 -0.58775 -0.57040 -0.55664 -0.55034 -0.54554 -0.51213 -0.48501 -0.48069 -0.46532 -0.45031 -0.44737 -0.43688 -0.42695 -0.41885 -0.40611 -0.40012 -0.39496 -0.39305 -0.38474 -0.38088 -0.37482 -0.36878 -0.36409 -0.35738 -0.35210 -0.33989 -0.33620 -0.33230 -0.32055 -0.31970 -0.31659 -0.30993 -0.29627 -0.28587 -0.28048 -0.26371 -0.25342 -0.24705 -0.22515 -0.22265 -0.20987 -0.20103 -0.18943 -0.08693 -0.07236 -0.05080 -0.04495 -0.04400 -0.02256 -0.02110 -0.01170 0.00304 0.03862 0.04072 0.06523 0.08552 0.09156 0.10055 0.10592 0.10829 0.12202 0.12609 0.12936 0.13199 0.14221 0.14384 0.15219 0.15570 0.15914 0.16370 0.16396 0.18206 0.19439 0.19723 0.20248 0.20707 0.21050 0.21687 0.22088 0.22565 0.24837 0.24937 0.25181 0.26007 0.26165 0.27354 0.27417 0.27852 0.28505 0.28559 0.29162 0.29571 0.30911 0.31224 0.31440 0.32181 0.32242 0.32624 0.32900 0.33170 0.33866 0.34441 0.34557 0.35297 0.35436 0.36799 0.36822 0.37638 0.38097 0.38278 0.38414 0.39157 0.39318 0.39361 0.40012 0.40622 0.41080 0.41254 0.41834 0.42118 0.42341 0.42931 0.44182 0.45158 0.45859 0.47187 0.47483 0.48514 0.48869 0.50046 0.52668 0.53301 0.53708 0.55095 0.55615 0.57769 0.57885 0.58446 0.59966 0.60574 0.61066 0.61394 0.62583 0.63604 0.64520 0.65465 0.66833 0.67237 0.68809 0.69161 0.70208 0.71754 0.72505 0.74792 0.78185 0.79189 0.79730 0.81054 0.83079 0.85466 0.85792 0.87686 0.88419 0.90532 0.92050 0.93102 0.94142 0.95985 0.97546 0.98305 0.99224 0.99529 1.01548 1.03496 1.04011 1.05615 1.06903 1.08275 1.08657 1.11057 1.11718 1.12863 1.13106 1.15744 1.17829 1.18521 1.18733 1.21094 1.26344 1.26658 1.29963 1.35883 1.42964 1.44019 1.44530 1.48413 1.52026 1.78580 5.07430 5.09666 5.09936 5.14792 5.20489 5.33129 7.44530 7.56042 22.27560 22.29535 22.43422 22.47741 22.50706 22.52092 22.55573 22.56192 22.56232 22.62877 22.62994 22.63992 22.65007 22.68529 22.72821 22.75209 22.75755 22.78564 31.54027 31.56497 41.55313 191.70988 191.84473 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.251664 0.283956 -0.264252 -0.032613 -0.013224 0.390651 -0.112048 -0.186109 -0.465251 -0.255788 0.102072 -0.326192 0.328654 -0.351741 -0.361788 0.404143 -0.461687 -0.788926 -0.272364 -0.342582 -0.238191 -0.208698 -0.536336 0.261955 0.310725 0.262455 0.247308 0.251497 0.229129 0.229418 0.248180 0.255464 0.233283 0.233775 0.247897 0.222802 0.222762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S O N N C C C C C C C C C C C C C C C C C C 0.251664 0.283956 -0.264252 -0.032613 -0.013224 0.390651 -0.112048 -0.186109 -0.203297 0.054937 0.102072 -0.063737 0.328654 -0.104433 -0.361788 0.404143 -0.461687 -0.078882 -0.024184 -0.087119 -0.004908 0.025077 0.157124 0.00000 9.36254228e-02 -2.73921375e-01 1.85618786e-02 4.57750241e+02 2.64896978e+01 2.79991137e+02 3.23976044e-01 -1.40338087e-02 9.85883462e+01 -3.2875 -2.0641 -0.0024 -0.0009 -0.0007 3.9249 6.9522 16.6052 53.7245 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 6.7847 16.5934 53.7136 62.3829 80.1652 96.7650 98.8736 110.2182 139.5462 168.1981 184.5863 189.8408 197.3801 202.2322 249.0643 284.7626 286.1966 318.2721 357.7081 385.8781 389.3416 420.8576 422.5613 428.7438 471.0322 485.1567 503.1453 520.2803 529.5478 534.3557 577.5775 585.7859 591.8521 596.2212 610.0806 665.8757 678.5602 688.0991 731.0959 765.7742 773.1231 795.8304 808.9226 829.3871 834.1951 863.0348 869.2855 892.6388 915.5129 938.9873 946.9626 963.6305 965.6833 985.3965 1005.4387 1008.9253 1017.3695 1041.0869 1047.1551 1111.6286 1119.2668 1123.1089 1143.6950 1169.6529 1171.5818 1204.8281 1222.7926 1260.7543 1269.2507 1273.5452 1296.9501 1341.9134 1375.8680 1380.4396 1388.7695 1396.9981 1430.9503 1436.5147 1442.6839 1456.6832 1458.6710 1466.6887 1469.1053 1471.8999 1475.0740 1496.9771 1541.6509 1568.7349 1576.0542 1601.6971 1632.4876 2962.1959 2980.6410 3051.6994 3057.7503 3117.1218 3126.9620 3138.5250 3152.1688 3152.7978 3155.4177 3162.0167 3165.9471 3174.1210 3176.4519 8.1027 6.5706 5.7490 3.2945 3.2963 1.1973 4.9509 6.7916 4.4551 6.3453 5.5278 4.4538 1.9895 3.8648 1.6367 5.9931 3.5341 6.6679 7.8214 5.5562 9.7673 3.4929 12.0088 3.1529 4.7893 9.0909 6.5769 4.4505 3.1858 7.1739 4.7047 7.4532 5.8958 5.3701 9.9093 3.4086 7.1117 6.4256 2.6551 1.5412 2.3954 7.5224 5.9692 1.8095 7.0489 1.3818 1.8188 10.9372 5.2685 1.2536 1.3778 1.3441 3.5338 1.3204 2.9644 2.0988 2.2416 5.2988 1.5730 1.2569 1.5513 1.6906 1.6098 1.1489 1.4794 1.9342 2.8658 2.0961 2.9939 1.5747 2.8318 4.1667 4.9355 3.1870 1.2841 5.1301 2.7991 1.2774 2.5389 2.2895 1.3547 1.0468 1.0501 1.3626 3.8345 3.0017 6.6399 6.2897 7.4847 7.1178 6.9281 1.0329 1.0381 1.1042 1.0972 1.0982 1.0994 1.0857 1.0904 1.0873 1.0912 1.0939 1.0955 1.0971 1.1001 0.0002 0.0011 0.0098 0.0076 0.0125 0.0066 0.0285 0.0486 0.0511 0.1058 0.1110 0.0946 0.0457 0.0931 0.0598 0.2863 0.1706 0.3980 0.5896 0.4874 0.8723 0.3645 1.2634 0.3415 0.6261 1.2607 0.9810 0.7098 0.5263 1.2069 0.9247 1.5069 1.2168 1.1247 2.1730 0.8905 1.9293 1.7925 0.8361 0.5325 0.8436 2.8070 2.3013 0.7334 2.8901 0.6064 0.8098 5.1346 2.6017 0.6512 0.7279 0.7354 1.9416 0.7554 1.7657 1.2588 1.3670 3.3838 1.0163 0.9151 1.1450 1.2564 1.2406 0.9261 1.1964 1.6543 2.5247 1.9630 2.8417 1.5048 2.8064 4.4208 5.5047 3.5782 1.4591 5.8989 3.3769 1.5531 3.1134 2.8624 1.6983 1.3268 1.3354 1.7393 4.9157 3.9632 9.2979 9.1197 10.9538 10.7585 10.8783 5.3399 5.4338 6.0588 6.0441 6.2869 6.3338 6.3013 6.3832 6.3677 6.4013 6.4441 6.4698 6.5124 6.5400 0.6099 0.0225 0.4208 2.8349 2.3846 0.1780 2.8689 0.3439 0.0688 3.9347 1.1969 0.8169 4.2775 1.6545 4.5769 0.3578 2.8617 1.6671 0.1393 0.1236 1.3274 4.0192 0.3531 8.5140 0.8690 0.4123 1.1739 5.8667 2.4106 4.2164 1.5051 7.4297 26.1972 0.2751 44.8347 5.3088 5.6694 21.5291 19.6673 75.6029 5.1709 50.3742 18.4266 45.8824 13.0721 0.5903 22.1635 232.6814 29.3345 14.3517 5.4685 1.8611 0.4642 0.0535 94.6291 5.7449 6.6894 9.1803 7.3376 0.1943 4.2952 28.4071 23.5139 2.0758 19.1827 91.1301 9.4176 168.2269 92.5802 0.0076 4.0705 13.0367 10.1483 42.0057 19.5023 63.2841 41.8467 5.3235 17.9167 23.0459 23.8975 16.1577 13.7221 157.6400 108.5645 120.3176 76.1835 1.9276 77.5360 4.8145 119.9539 97.1998 20.9695 46.5875 19.0932 12.5179 23.8098 1.3932 8.6127 3.9745 1.3028 40.6206 14.1690 17.4505 19.8205 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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