Gaussian 09 GINC-KIMIK2071 CBGUSER 000272399 EM64L-G09RevD.01 14-Mar-2018 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 334.30549999999977 0 1 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25733.inp" -scrdir="/scratch/" chk=000272399.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 000272399 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 19 20 22 22 22 23 23 23 13 21 21 12 21 22 7 7 17 9 11 13 10 14 12 15 12 16 18 19 24 17 25 20 26 19 20 27 28 29 23 30 31 32 33 34 1.7559 1.7849 1.6187 1.2004 1.3175 1.4825 1.2204 1.2186 1.4796 1.4836 1.4318 1.3824 1.4326 1.3852 1.5053 1.3775 1.5055 1.3801 1.4128 1.4075 1.0905 1.4159 1.0975 1.4123 1.0928 1.3979 1.3898 1.0939 1.0981 1.0909 1.512 1.1039 1.1033 1.0973 1.1005 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 5 5 6 9 9 11 8 8 10 9 9 12 8 8 12 3 3 10 1 1 8 9 9 19 10 10 17 11 11 20 7 7 15 13 13 20 14 14 17 16 16 18 1 1 2 4 4 4 23 23 30 22 22 22 32 32 33 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 6 17 17 11 13 13 10 14 14 12 15 15 12 16 16 10 11 11 8 18 18 19 24 24 17 25 25 20 26 26 15 19 19 20 27 27 17 28 28 18 29 29 2 4 4 23 30 31 30 31 31 32 33 34 33 34 34 103.405 122.1251 125.0605 117.3573 117.5821 108.1384 133.1878 118.6735 108.1994 131.6197 120.1808 109.6671 121.7932 128.5395 109.7358 121.8729 128.3884 127.886 127.8543 104.2592 122.7558 117.2062 120.0041 118.6779 121.9155 119.4062 117.2168 122.1223 120.6609 118.4183 120.8264 120.7549 118.9655 119.3259 121.7086 120.4534 119.7043 119.8413 120.4218 120.0016 119.5766 120.574 119.3283 120.0957 126.5617 115.4583 117.9745 102.3068 108.0798 108.0353 113.0346 113.0201 111.7031 111.3706 111.62 111.5686 107.9038 107.8889 106.2457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 22 22 21 21 21 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 10 10 9 9 15 15 9 9 12 12 8 8 16 16 8 8 12 12 1 1 8 8 9 9 24 24 10 10 25 25 11 11 26 26 7 7 15 15 13 13 27 27 4 4 4 30 30 30 31 31 31 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 13 13 21 21 21 21 22 22 22 17 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 8 18 2 4 1 2 23 30 31 15 19 15 19 10 14 10 14 12 16 12 16 1 18 1 18 12 15 12 15 19 24 19 24 3 11 3 11 17 25 17 25 3 10 3 10 20 26 20 26 20 27 20 27 17 28 17 28 7 19 7 19 18 29 18 29 14 28 14 28 16 29 16 29 32 33 34 32 33 34 32 33 34 85.8017 -96.3165 -5.7802 175.0908 -2.024 178.7681 -178.7626 -59.2568 61.7675 -179.3169 0.7302 0.5297 -179.4231 0.0614 -179.8762 -179.7552 0.3072 -0.0408 -179.4734 179.8069 0.3742 -3.0387 179.1367 177.1599 -0.6646 -0.0583 179.7742 179.8877 -0.2798 -179.7727 -0.0167 0.2958 -179.9482 -179.7366 0.0329 0.4455 -179.7851 0.2109 -179.7849 -179.9908 0.0135 179.7753 0.0058 -0.8393 179.3911 -0.1042 179.674 -179.4229 0.3553 -177.2346 3.1161 0.7084 -178.941 -0.2643 179.6772 179.9735 -0.0851 179.8706 -0.1777 -0.1336 179.8181 0.1348 179.6186 -179.6436 -0.1598 -179.8402 0.218 0.2082 -179.7335 -0.4349 -179.9147 179.214 -0.2659 -179.8626 -59.1864 59.5156 64.1662 -175.1576 -56.4556 -63.9502 56.726 175.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 11819 LenP2D= 36545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00604 0.00638 0.00850 0.00907 0.01129 0.01411 0.01586 0.01618 0.01682 0.01706 0.01777 0.01980 0.02013 0.02023 0.02051 0.02089 0.02102 0.02141 0.02164 0.02180 0.02188 0.02237 0.02681 0.04480 0.05477 0.05557 0.05738 0.05862 0.08274 0.09713 0.10815 0.10949 0.13415 0.14718 0.15917 0.16000 0.16000 0.16003 0.16005 0.16008 0.16042 0.16154 0.20008 0.22139 0.22482 0.22562 0.23409 0.23665 0.24657 0.24944 0.24981 0.24999 0.25000 0.25000 0.25000 0.25025 0.25285 0.25456 0.27093 0.28072 0.30724 0.31000 0.31391 0.32726 0.33239 0.33309 0.33516 0.33621 0.33730 0.33903 0.33958 0.34023 0.34276 0.34426 0.34492 0.34718 0.34735 0.36114 0.37810 0.39932 0.40925 0.41280 0.42877 0.43162 0.44602 0.45632 0.46040 0.47053 0.47411 0.48618 0.48766 0.60944 0.79068 0.95587 1.02280 RFO step: Lambda=-3.42431503D-07. 1 2 3 0.00211780 0.00000207 0.00000000 0.00000080 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.47657 3.58039 3.15674 2.37939 2.58947 2.84886 2.44139 2.43940 2.80286 2.81731 2.70575 2.66407 2.70419 2.66373 2.84084 2.64110 2.84005 2.64796 2.68412 2.67252 2.06295 2.67536 2.06595 2.67716 2.06855 2.67096 2.67092 2.06806 2.06609 2.06819 2.87838 2.08957 2.09053 2.08821 2.08368 2.08357 1.76000 2.14082 2.16705 2.05953 2.05660 1.88716 2.33081 2.06521 1.89027 2.30599 2.08693 1.90622 2.13695 2.24002 1.90771 2.14131 2.23416 2.22665 2.22310 1.83342 2.15162 2.04494 2.08531 2.07605 2.11359 2.09355 2.03791 2.13217 2.11311 2.06426 2.09493 2.12399 2.07572 2.07335 2.13411 2.11493 2.07384 2.09438 2.09442 2.11703 2.07174 2.09533 2.10192 2.08593 2.18679 1.96991 2.12642 1.85036 1.88688 1.89071 1.96209 1.95792 1.91231 1.91179 1.93606 1.93473 1.89281 1.89307 1.89436 1.48435 -1.71276 -0.09824 3.05552 -0.05921 3.09408 -3.12246 -1.01490 1.05604 -3.13774 0.00359 0.00266 -3.13919 -0.00265 3.13729 -3.14064 -0.00070 0.00240 -3.13956 3.14102 -0.00093 -0.05542 -3.14028 3.09006 0.00520 0.00186 3.14149 -3.13833 0.00131 3.13953 0.00237 -0.00386 -3.14103 -3.13976 -0.00041 0.00393 -3.13990 0.00211 -3.13942 3.14134 -0.00018 3.13810 -0.00126 -0.00310 3.14072 -0.00196 3.13917 3.13920 -0.00285 -3.09502 0.05513 -0.00673 -3.13977 0.00299 3.14156 3.14020 -0.00442 3.13829 -0.00303 -0.00337 3.13850 0.00053 3.13986 -3.14059 -0.00126 -3.14080 0.00374 0.00052 -3.13812 0.00381 -3.13554 3.13674 -0.00261 3.13821 -1.05608 1.04982 1.08007 -3.11422 -1.00832 -1.08446 1.00444 3.11034 -0.00001 0.00008 0.00014 0.00009 -0.00015 0.00000 0.00005 0.00004 0.00012 0.00001 -0.00007 0.00005 -0.00003 0.00001 -0.00002 0.00006 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00004 -0.00005 -0.00005 0.00000 -0.00019 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00010 0.00007 0.00006 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00016 0.00000 0.00012 0.00014 -0.00003 0.00011 0.00010 -0.00010 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00009 0.00005 -0.00008 0.00003 -0.00008 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00001 0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00008 -0.00033 -0.00010 0.00007 0.00003 0.00002 0.00005 -0.00007 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00003 -0.00007 0.00010 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 0.00006 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00005 -0.00006 0.00007 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00005 -0.00006 0.00012 -0.00002 -0.00010 0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00007 0.00084 0.00073 0.00015 0.00004 -0.00015 -0.00012 -0.00016 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00007 0.00001 -0.00006 0.00009 0.00002 0.00008 0.00001 -0.00001 0.00005 0.00000 0.00007 -0.00009 -0.00006 -0.00003 0.00000 0.00006 0.00001 -0.00002 -0.00007 -0.00022 0.00014 -0.00025 0.00011 0.00001 -0.00001 0.00005 0.00003 0.00022 -0.00015 0.00029 -0.00007 -0.00006 0.00001 -0.00014 -0.00008 -0.00003 0.00003 -0.00010 -0.00003 0.00002 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00005 0.00003 -0.00001 -0.00004 0.00006 0.00003 0.00007 0.00003 0.00001 0.00005 0.00009 0.00007 0.00011 -0.00033 0.00051 0.00031 -0.00006 -0.00036 0.00007 -0.00007 -0.00008 0.00047 0.00009 -0.00017 0.00020 -0.00005 0.00006 0.00005 0.00006 0.00005 -0.00003 0.00005 0.00007 -0.00004 -0.00015 -0.00002 0.00004 -0.00002 -0.00015 -0.00014 0.00006 -0.00004 -0.00002 0.00013 0.00003 0.00003 0.00008 -0.00009 -0.00010 0.00001 -0.00012 0.00024 -0.00010 -0.00014 0.00001 -0.00008 0.00007 0.00000 0.00013 -0.00013 -0.00002 0.00015 -0.00013 0.00003 0.00006 -0.00009 0.00004 -0.00002 -0.00002 0.00028 -0.00007 -0.00021 0.00006 0.00008 -0.00013 -0.00019 0.00016 0.00003 -0.00005 0.00014 -0.00009 -0.00015 -0.00009 0.00024 0.00015 -0.00025 0.00011 -0.00013 -0.00008 0.00021 -0.00002 -0.00002 0.00003 -0.00016 -0.00021 0.00037 0.00024 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-0.00003 -0.00011 -0.00009 0.00004 -0.00005 -0.00002 0.00014 0.00005 0.00005 0.00010 -0.00012 -0.00013 -0.00007 -0.00045 0.00014 -0.00004 -0.00010 0.00003 -0.00003 0.00001 -0.00002 0.00010 -0.00008 -0.00003 0.00014 -0.00011 -0.00001 0.00007 -0.00006 0.00001 -0.00005 0.00003 0.00025 -0.00014 -0.00011 0.00003 0.00004 -0.00007 -0.00024 0.00014 0.00009 -0.00005 0.00007 -0.00002 -0.00015 -0.00014 0.00029 0.00009 -0.00019 0.00010 -0.00015 -0.00001 0.00015 0.00000 0.00003 -0.00003 -0.00004 -0.00023 0.00027 0.00030 -0.00020 -0.00022 0.00023 0.00018 -0.00031 -0.00007 -0.00004 -0.00008 0.00002 0.00003 0.00014 -0.00031 -0.00034 0.00271 0.00247 -0.00004 -0.00027 0.00010 0.00044 -0.00016 0.00009 0.00009 -0.00005 -0.00004 -0.00002 -0.00014 -0.00007 -0.00018 0.00024 0.00009 0.00027 0.00013 -0.00016 -0.00013 -0.00020 -0.00018 -0.00020 -0.00012 -0.00010 -0.00002 0.00017 -0.00005 0.00004 -0.00018 -0.00017 0.00034 -0.00026 0.00025 0.00001 0.00000 0.00011 0.00009 0.00016 -0.00035 0.00032 -0.00019 -0.00003 0.00008 -0.00020 -0.00010 0.00015 0.00018 0.00014 0.00017 -0.00005 -0.00013 0.00017 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00010 -0.00012 -0.00021 0.00004 0.00012 0.00004 0.00012 -0.00004 0.00004 -0.00007 0.00001 -0.00003 -0.00007 0.00003 -0.00010 -0.00014 -0.00005 -0.00001 -0.00005 0.00004 3.47649 3.58075 3.15705 2.37945 2.58925 2.84889 2.44143 2.43942 2.80323 2.81738 2.70557 2.66422 2.70413 2.66377 2.84080 2.64121 2.84003 2.64796 2.68409 2.67257 2.06291 2.67519 2.06591 2.67714 2.06853 2.67084 2.67083 2.06811 2.06604 2.06817 2.87852 2.08962 2.09058 2.08830 2.08355 2.08344 1.75993 2.14037 2.16719 2.05950 2.05649 1.88718 2.33078 2.06522 1.89025 2.30609 2.08685 1.90619 2.13709 2.23991 1.90770 2.14138 2.23410 2.22667 2.22306 1.83346 2.15187 2.04480 2.08520 2.07608 2.11362 2.09347 2.03767 2.13231 2.11320 2.06421 2.09500 2.12398 2.07558 2.07320 2.13441 2.11502 2.07366 2.09447 2.09427 2.11702 2.07189 2.09532 2.10196 2.08590 2.18675 1.96968 2.12669 1.85067 1.88668 1.89048 1.96232 1.95811 1.91200 1.91172 1.93601 1.93466 1.89283 1.89310 1.89450 1.48403 -1.71309 -0.09554 3.05799 -0.05925 3.09381 -3.12236 -1.01446 1.05588 -3.13765 0.00368 0.00262 -3.13924 -0.00268 3.13714 -3.14071 -0.00089 0.00263 -3.13947 3.14130 -0.00081 -0.05558 -3.14041 3.08986 0.00502 0.00166 3.14137 -3.13843 0.00129 3.13970 0.00232 -0.00382 -3.14120 -3.13994 -0.00007 0.00368 -3.13965 0.00212 -3.13943 3.14145 -0.00009 3.13826 -0.00161 -0.00279 3.14053 -0.00198 3.13925 3.13900 -0.00296 -3.09487 0.05532 -0.00659 -3.13959 0.00294 3.14143 3.14037 -0.00433 3.13827 -0.00305 -0.00337 3.13849 0.00051 3.13976 -3.14072 -0.00147 -3.14076 0.00386 0.00057 -3.13800 0.00377 -3.13550 3.13667 -0.00260 3.13818 -1.05614 1.04985 1.07996 -3.11436 -1.00837 -1.08447 1.00439 3.11038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000033 0.009362 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.706851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 19 20 22 22 22 23 23 23 13 21 21 12 21 22 7 7 17 9 11 13 10 14 12 15 12 16 18 19 24 17 25 20 26 19 20 27 28 29 23 30 31 32 33 34 1.8397 1.8947 1.6705 1.2591 1.3703 1.5075 1.2919 1.2909 1.4832 1.4909 1.4318 1.4098 1.431 1.4096 1.5033 1.3976 1.5029 1.4012 1.4204 1.4142 1.0917 1.4157 1.0933 1.4167 1.0946 1.4134 1.4134 1.0944 1.0933 1.0944 1.5232 1.1058 1.1063 1.105 1.1026 1.1026 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 21 5 5 6 9 9 11 8 8 10 9 9 12 8 8 12 3 3 10 1 1 8 9 9 19 10 10 17 11 11 20 7 7 15 13 13 20 14 14 17 16 16 18 1 1 2 4 4 4 23 23 30 22 22 22 32 32 33 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 6 17 17 11 13 13 10 14 14 12 15 15 12 16 16 10 11 11 8 18 18 19 24 24 17 25 25 20 26 26 15 19 19 20 27 27 17 28 28 18 29 29 2 4 4 23 30 31 30 31 31 32 33 34 33 34 34 100.8406 122.6598 124.1629 118.0026 117.8344 108.126 133.5456 118.3281 108.3043 132.1236 119.5721 109.2181 122.4382 128.3436 109.3039 122.688 128.0081 127.5779 127.3745 105.0475 123.2788 117.1663 119.4795 118.9486 121.0995 119.9513 116.7634 122.1643 121.0723 118.2733 120.0308 121.6959 118.9301 118.7941 122.2757 121.1768 118.8226 119.9989 120.0014 121.2967 118.7017 120.0534 120.4313 119.5152 125.2936 112.8676 121.8351 106.018 108.1101 108.3297 112.4195 112.1807 109.5673 109.5374 110.9279 110.8521 108.4501 108.4647 108.5388 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 13 13 22 22 21 21 21 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 10 10 9 9 15 15 9 9 12 12 8 8 16 16 8 8 12 12 1 1 8 8 9 9 24 24 10 10 25 25 11 11 26 26 7 7 15 15 13 13 27 27 4 4 4 30 30 30 31 31 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 13 13 21 21 21 21 22 22 22 17 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 8 18 2 4 1 2 23 30 31 15 19 15 19 10 14 10 14 12 16 12 16 1 18 1 18 12 15 12 15 19 24 19 24 3 11 3 11 17 25 17 25 3 10 3 10 20 26 20 26 20 27 20 27 17 28 17 28 7 19 7 19 18 29 18 29 14 28 14 28 16 29 16 29 32 33 34 32 33 34 32 33 85.0468 -98.1337 -5.629 175.0686 -3.3925 177.2777 -178.9039 -58.1493 60.5068 -179.7795 0.2055 0.1526 -179.8624 -0.152 179.7532 -179.9456 -0.0404 0.1373 -179.8835 179.9673 -0.0534 -3.1753 -179.9248 177.0475 0.2981 0.1064 179.9943 -179.8128 0.0751 179.8821 0.136 -0.2214 -179.9675 -179.8953 -0.0235 0.2254 -179.9029 0.1206 -179.8756 179.9857 -0.0106 179.8 -0.0721 -0.1779 179.9501 -0.1122 179.8612 179.8629 -0.1636 -177.3316 3.1589 -0.3859 -179.8954 0.1712 179.9979 179.9203 -0.253 179.8109 -0.1736 -0.1928 179.8227 0.0303 179.9006 -179.9428 -0.0724 -179.9544 0.2144 0.0301 -179.8011 0.2183 -179.6532 179.7221 -0.1494 179.8061 -60.5087 60.1502 61.8832 -178.4317 -57.7727 -62.1349 57.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.30549999999977 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041054 0.000000 6.323263 6.385436 0.000000 2.634981 2.521226 8.148730 0.000000 7.436374 7.538449 6.672871 7.982754 0.000000 8.076554 8.023263 5.414676 9.012875 2.164052 0.000000 7.152702 7.208268 5.533442 7.973241 1.220414 1.218630 0.000000 2.760558 3.598500 3.563534 4.791678 6.414835 6.328869 5.717374 0.000000 3.371638 3.975089 3.563344 5.012523 4.931288 4.952797 4.259654 1.483567 0.000000 4.753010 5.014271 2.434404 6.363732 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0.97782 0.83854 1.19546 1.24830 0.95804 0.26712 0.30228 0.31711 1.13235 0.85926 0.95686 0.85223 1.16218 1.14360 1.14073 0.30031 0.27607 0.27417 1.13260 0.85893 0.98224 0.90529 1.35132 0.94772 1.05132 0.42073 0.18174 0.35053 1.13260 0.85892 0.98300 0.90549 1.00672 1.30559 1.03723 0.21584 0.38784 0.34077 1.15949 0.83051 0.90062 0.55896 1.00750 0.99450 0.98413 0.14203 0.10820 0.27952 1.17432 0.81360 0.75620 0.43930 0.92592 0.91391 0.77558 -0.23056 -0.10808 0.16620 1.17435 0.81364 0.75882 0.45953 0.90880 0.93566 0.76477 -0.19206 -0.12657 0.17759 1.17430 0.81365 0.74870 0.48279 0.92205 0.91438 0.79290 -0.23096 -0.04398 0.20901 1.17431 0.81368 0.75276 0.45977 0.90374 0.93118 0.79063 -0.09210 -0.17063 0.20418 1.17451 0.81359 0.79103 0.30359 0.90140 0.91293 0.70565 0.22721 0.31161 0.15565 1.17428 0.81380 0.73909 0.65185 0.91821 0.88523 0.83386 0.03344 0.10697 0.20986 1.17432 0.81394 0.75162 0.56016 0.94837 0.92182 0.76772 0.18305 -0.00647 0.22488 1.17433 0.81385 0.75031 0.63785 0.97622 0.91326 0.74025 0.19616 0.19135 0.18717 1.17436 0.81394 0.75575 0.58470 0.92864 0.95603 0.73871 0.13181 0.13897 0.20428 1.17436 0.81390 0.76639 0.37195 0.85213 0.88431 0.85059 -0.11945 -0.17209 0.20164 1.17441 0.81397 0.76187 0.51544 0.94975 0.90920 0.74963 0.19984 -0.06839 0.20838 1.17438 0.81397 0.75604 0.57121 0.90599 0.97033 0.73764 0.08749 0.18835 0.20239 1.17439 0.81410 0.75789 0.51613 0.91659 0.94280 0.75992 0.00135 0.11639 0.21807 1.17449 0.81397 0.79833 0.54911 0.80106 0.80622 0.96224 0.22193 0.19701 0.16199 1.17443 0.81417 0.75353 0.61860 0.91621 0.92586 0.74514 0.12344 0.10989 0.07278 1.17418 0.81432 0.72612 0.68662 0.91099 0.89488 0.92881 0.18207 0.16003 0.20321 0.51282 0.21855 0.50170 0.17259 0.51238 0.20155 0.51296 0.22683 0.50491 0.20767 0.51564 0.23677 0.51268 0.24712 0.51402 0.25372 0.50961 0.27422 0.50826 0.25034 0.50816 0.24958 -7.4901 -1.2698 4.0729 8.6199 -152.0310 -140.2957 -151.9676 -9.4228 -10.8997 3.0185 -3.9329 7.8024 -3.8695 -9.4228 -10.8997 3.0185 -2.1714 -41.3510 11.9260 -51.1375 1.1153 64.1888 98.4846 17.2891 14.1231 -18.9179 -7644.3803 -3865.2999 -686.9356 -489.6562 -119.2759 -99.6386 -24.5307 3.3393 -17.3925 -2026.6797 -1424.1689 -806.7573 46.5538 -19.4857 -8.6433 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 0 334.30549999999977 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168198 0.000000 6.477336 6.410513 0.000000 2.735916 2.661387 8.327838 0.000000 7.577338 7.631976 6.782239 8.145023 0.000000 8.258808 8.120884 5.450564 9.232753 2.282202 0.000000 7.268828 7.258428 5.568806 8.125389 1.291929 1.290875 0.000000 2.866753 3.628233 3.611380 4.936040 6.503568 6.408216 5.750346 0.000000 3.477301 4.007144 3.610829 5.158605 5.012777 5.031792 4.286320 1.490859 0.000000 4.859689 5.024566 2.480721 6.502888 4.776372 4.167646 3.756861 2.368639 1.430993 0.000000 4.174630 4.538772 2.478191 6.220452 7.091132 6.523353 6.133534 1.431819 2.366637 2.385735 0.000000 5.250394 5.346866 1.259121 7.117296 6.208007 5.279257 5.103676 2.394058 2.392465 1.503307 1.502891 0.000000 1.839723 3.240009 4.868367 4.134645 7.537137 7.694921 6.927473 1.409764 2.665714 3.760759 2.439918 3.717473 0.000000 3.473583 4.119384 4.880585 4.687712 4.186449 4.825538 3.796114 2.651162 1.409583 2.454714 3.754274 3.724353 3.407625 0.000000 5.930957 5.949922 3.139752 7.316695 3.655377 2.772513 2.497154 3.708156 2.479231 1.397610 3.756372 2.611533 5.060965 2.876688 0.000000 4.694472 5.055014 3.131761 6.780427 8.490697 7.841914 7.515271 2.486092 3.711521 3.758712 1.401238 2.610684 2.858202 5.056691 5.097276 0.000000 5.887276 5.991549 4.528950 6.954192 2.380829 2.377861 1.483209 4.269176 2.803266 2.395752 4.724821 3.844002 5.449980 2.448832 1.415737 6.120785 0.000000 2.790731 3.911601 5.225664 4.918297 8.874316 8.848827 8.183186 2.444523 3.899032 4.747647 2.788283 4.277716 1.420373 4.799522 6.124476 2.451582 6.700079 0.000000 4.841298 5.193371 5.246086 5.740960 2.772308 3.649658 2.493419 3.881286 2.432446 2.800345 4.741293 4.287245 4.793869 1.414238 2.477720 6.120734 1.413409 6.162513 0.000000 4.128902 4.772092 4.528385 6.204559 9.296698 8.919114 8.442419 2.845886 4.308804 4.754670 2.418904 3.860084 2.468532 5.478102 6.146637 1.416692 6.987490 1.413388 6.724972 0.000000 1.894663 1.670474 7.016840 1.370286 7.644908 8.437663 7.423459 3.645784 4.029365 5.339499 4.878191 5.821321 2.878449 3.849925 6.283576 5.432076 6.130873 3.717076 5.058808 4.933567 0.000000 2.960050 4.076437 9.178145 1.507550 8.631978 9.900714 8.726808 5.636193 5.849892 7.266105 6.991603 7.931928 4.714985 5.247647 8.058809 7.531020 7.593483 5.463492 6.275344 6.850538 2.525862 0.000000 4.474644 5.053202 10.560481 2.420748 9.427864 10.890888 9.677106 7.076730 7.187459 8.578460 8.430744 9.319042 6.196066 6.452424 9.265610 8.980046 8.670455 6.909475 7.316453 8.285915 3.737137 1.523173 0.000000 2.771520 3.790090 5.789529 3.790116 4.832828 5.786230 4.667661 2.978339 2.183647 3.454018 4.301189 4.575811 3.271947 1.091666 3.968310 5.464205 3.437449 4.688547 2.175640 5.614119 3.137441 4.207291 5.403571 0.000000 6.953900 6.840028 2.994363 8.359951 4.003771 2.457193 2.721627 4.550851 3.478137 2.185252 4.306089 2.923238 5.946009 3.969890 1.093256 5.531696 2.190246 6.889527 3.467234 6.723869 7.296122 9.138970 10.343881 5.061477 0.000000 5.789010 5.966970 2.941697 7.832693 9.047958 8.141357 7.979925 3.470646 4.528867 4.273061 2.167245 2.884215 3.952587 5.921428 5.494054 1.094631 6.668250 3.454135 6.861526 2.198819 6.476517 8.617744 10.058102 6.432111 5.727670 0.000000 2.870021 4.174673 6.314105 4.764577 9.702480 9.826231 9.093991 3.428923 4.817164 5.778487 3.882645 5.370463 2.171146 5.547053 7.136255 3.443163 7.613974 1.094372 6.948316 2.177622 3.756704 5.156467 6.540493 5.250844 7.940632 4.362686 0.000000 5.297600 5.679621 6.328994 5.837688 2.409630 3.956479 2.674696 4.819720 3.434864 3.892930 5.783672 5.380391 5.571340 2.191319 3.450862 7.145745 2.162725 6.977427 1.093330 7.660156 5.398582 6.243456 7.113485 2.527250 4.346818 7.922891 7.673122 0.000000 4.961087 5.537334 5.278916 6.929183 10.381797 9.941566 9.507254 3.940121 5.401704 5.791504 3.418263 4.780745 3.453009 6.567717 7.173050 2.185286 8.061089 2.172466 7.819385 1.094441 5.721370 7.536410 8.931521 6.667940 7.688728 2.546193 2.499741 8.752127 0.000000 2.822755 4.376955 9.259099 2.128786 9.374438 10.501783 9.369456 5.655118 6.119857 7.539722 6.935966 8.030873 4.532926 5.723088 8.468550 7.292174 8.147252 5.035140 6.881793 6.442529 2.804946 1.105752 2.197144 4.727390 9.534704 8.370702 4.543105 6.968717 7.014148 0.000000 2.794591 4.418170 8.847907 2.132012 7.853291 9.208726 8.005182 5.357469 5.377301 6.792258 6.768507 7.588976 4.597838 4.619116 7.488286 7.450805 6.923074 5.536663 5.562538 6.905950 2.823902 1.106261 2.194576 3.534944 8.580493 8.542978 5.377650 5.457408 7.684766 1.807171 0.000000 5.033371 6.055777 11.285989 3.395933 9.967248 11.518382 10.279102 7.754211 7.862973 9.273606 9.127190 10.032474 6.833941 7.083798 9.946065 9.661178 9.304902 7.516661 7.918709 8.921035 4.628829 2.160305 1.105032 6.001758 11.035734 10.749910 7.083719 7.653279 9.539559 2.546105 2.544497 0.000000 4.926477 5.129833 10.631960 2.670952 8.882070 10.466635 9.236037 7.288398 7.190919 8.528071 8.660156 9.400281 6.586883 6.308168 9.070169 9.342227 8.351288 7.449826 6.994828 8.788338 3.989455 2.176160 1.102635 5.291328 10.135279 10.410315 7.213526 6.668348 9.512593 3.111257 2.535469 1.791123 0.000000 4.943397 5.093711 10.974286 2.666758 10.239846 11.610635 10.430363 7.508829 7.757482 9.129853 8.791470 9.758123 6.543246 7.149233 9.888153 9.218557 9.382339 7.089779 8.074484 8.433731 3.975693 2.175163 1.102578 6.145293 10.948125 10.271914 6.621952 7.941905 8.985975 2.538982 3.108896 1.791242 1.790129 0.000000 0.2790462 0.1516813 0.1076094 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= 258 258 258 258 258 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 11728 LenP2D= 36115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 258 258 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1766.12370670458 -1765.52171791767 0.601988786910 -1764.20747328286 1.314244634813 -1766.37938708155 -2.171913798687 -1766.48654318746 -0.107156105916 -1766.46799858916 0.018544598297 -1766.51578721847 -0.047788629302 -1766.57416203677 -0.058374818301 -1766.57509476359 -0.000932726817 -1766.57562264040 -0.000527876811 -1766.57565198075 -0.000029340352 -1766.57565571388 -0.000003733133 -1766.57573955963 -0.000083845748 -1766.57574264414 -0.000003084509 -1766.57573841070 0.000004233441 -1766.57574324182 -0.000004831118 -1766.57574399855 -0.000000756733 -1766.57574402194 -0.000000023394 -1766.57574402245 -0.000000000507 -1766.57574402254 -0.000000000090 -1766.57574402246 0.000000000081 -1766.57574402 21 1.761712497279e+03 -8.371337259227e+03 2.735961993503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 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. -2.94682771e+00 -4.99562698e-01 1.60241064e+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 16 16 8 8 8 8 7 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 -0.014683115 0.015534079 0.042266666 0.021183582 -0.020424925 -0.044955598 0.065904020 -0.054508383 -0.020217351 -0.025053074 0.029652544 0.006195517 -0.018695149 0.093269470 0.017190093 0.086381899 -0.039498010 -0.023427664 -0.055512608 -0.042805019 0.005298608 0.020715744 -0.003874167 -0.003682081 0.002647928 -0.017629606 -0.002163075 -0.013173586 -0.003092021 0.001924556 0.002634356 0.012336296 0.000457607 -0.062416233 0.051419779 0.019494522 -0.002162445 -0.015355043 -0.005769976 -0.005394788 0.013423812 0.001802601 0.017023873 0.006859088 -0.002403014 -0.000927121 -0.013759697 -0.001455423 -0.003670333 -0.011964730 -0.001106051 -0.008584211 0.002234504 0.002931548 -0.003872637 0.013666682 0.003137325 0.002832002 -0.015900255 -0.003280123 0.009246599 -0.010450147 -0.004039523 -0.005447502 0.005655327 -0.002923085 -0.007744662 0.008948750 0.001031436 -0.000203179 -0.000348484 0.000180185 -0.002071564 0.000967704 0.000551074 0.001504619 -0.000720824 -0.000299767 -0.000220286 0.001370920 0.000518951 0.002204771 -0.002662097 -0.000755024 -0.002060250 -0.001921648 0.000110049 0.000152982 0.000865703 0.003628875 -0.001112018 -0.000000954 0.004001596 -0.001909464 0.001618097 0.004583248 0.003520229 0.000571598 0.000828944 -0.001038381 -0.003478344 0.000344355 0.093269470 0.021826040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1766.60912506909 -1766.60925172130 -0.000126652211 -1766.60925047793 0.000001243374 -1766.60925243807 -0.000001960146 -1766.60925270053 -0.000000262460 -1766.60925193779 0.000000762745 -1766.60928340439 -0.000031466603 -1766.60927746342 0.000005940971 -1766.60928337301 -0.000005909589 -1766.60928043301 0.000002940001 -1766.60928725027 -0.000006817261 -1766.60928749575 -0.000000245483 -1766.60928749589 -0.000000000143 -1766.60928749600 -0.000000000104 -1766.60928749600 -0.000000000007 -1766.60928749596 0.000000000045 -1766.60928750 16 1.760051347754e+03 -8.291251550955e+03 2.697055800590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.135489 -88.072940 -18.844145 -18.806194 -18.805884 -18.786097 -14.217141 -10.043563 -10.015978 -9.991010 -9.989302 -9.981029 -9.965829 -9.965667 -9.955557 -9.954483 -9.951968 -9.950043 -9.949162 -9.947796 -9.947382 -9.946314 -9.918167 -7.736661 -7.675001 -5.759677 -5.754474 -5.746700 -5.698117 -5.692192 -5.685449 -1.115453 -1.018547 -0.977549 -0.960196 -0.853307 -0.824146 -0.783944 -0.770022 -0.746134 -0.732151 -0.716420 -0.705189 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22.699019 22.705608 22.764459 22.774472 31.340710 41.443164 41.459776 41.526157 41.555625 191.578131 191.760896 121.095874 121.096039 29.115721 29.116720 29.116792 29.116672 22.046736 15.958905 15.954037 15.959429 15.954284 15.954655 15.952883 15.951701 15.954153 15.952612 15.954769 15.950780 15.953867 15.952266 15.952742 15.955663 15.956180 18.392608 18.391031 17.452422 17.461134 17.471476 17.449960 17.462224 17.470075 2.496255 2.572154 2.651430 2.818090 1.539487 1.581555 1.747128 1.803677 1.711802 1.730946 1.744887 1.878695 2.138753 1.916622 1.652746 1.692707 1.755993 1.716660 1.495345 1.741654 1.879276 1.778302 1.701518 1.697104 1.554693 1.111621 1.779463 1.744317 1.941134 1.460770 1.414446 1.578266 1.175513 1.719717 2.041639 1.712013 1.452397 1.544321 1.223890 1.493777 1.499137 1.338526 1.576943 1.538559 1.202172 1.870685 1.955992 1.259013 1.992748 1.967959 1.798907 1.766246 2.153434 2.576603 1.363166 2.103973 2.214673 1.931759 2.016277 2.111414 1.831153 1.981702 1.556805 1.935784 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2.829918 2.707384 2.798940 2.938468 2.855921 2.741137 2.715238 2.799217 2.546587 2.739138 2.819468 2.915663 2.920836 2.856746 2.752081 3.024389 2.941921 2.961583 2.903098 3.105498 2.861177 2.846514 2.920116 2.874478 3.907508 3.000311 2.994014 4.852252 5.198790 5.174623 5.354878 13.879909 13.851010 13.873524 13.843126 13.898566 13.884033 29.702867 29.799289 57.412022 57.391395 57.407354 57.403893 57.411932 57.411461 57.404189 57.407984 57.393087 57.400446 57.400988 57.393381 57.394316 57.402645 57.389788 57.381982 80.066687 105.851726 105.846840 105.842221 105.837931 495.102243 495.364750 1.760051347754D+03 PT6066.400S 2018-03-14T16:37:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O N 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 0.270191 0.145093 -0.096295 -0.097758 -0.182415 -0.173991 0.034536 0.373609 0.325463 0.217160 0.232477 -0.297183 -0.366578 -0.339408 -0.580759 -0.427193 0.376270 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74108 1.22729 0.97875 1.00634 1.08210 0.85717 1.80263 1.79711 1.79481 0.21013 0.21088 0.21164 0.75376 0.68428 0.64931 0.71760 0.54646 0.54611 0.74107 1.22732 0.97787 1.00903 1.07654 0.88228 1.79987 1.80223 1.79335 0.21123 0.21073 0.21250 0.70838 0.74086 0.62501 0.71081 0.75653 0.38911 1.13256 0.85909 0.98189 0.86404 1.17429 1.23153 0.94900 0.29020 0.32208 0.33108 1.13243 0.85925 0.95734 0.87813 1.14337 1.13070 1.13326 0.31314 0.30133 0.29222 1.13276 0.85882 0.99173 0.92903 1.34594 0.89534 1.04405 0.44137 0.19792 0.36814 1.13277 0.85881 0.99257 0.92961 0.96679 1.28889 1.02814 0.23566 0.40519 0.35826 1.15966 0.83046 0.89419 0.64820 0.98077 0.96680 0.96135 0.13588 0.10276 0.29876 1.17435 0.81364 0.75491 0.46738 0.91599 0.90847 0.77485 -0.23672 -0.12939 0.16992 1.17438 0.81366 0.75769 0.48327 0.90496 0.92867 0.75948 -0.18202 -0.11907 0.18034 1.17431 0.81369 0.74798 0.49285 0.91943 0.90759 0.79318 -0.23638 -0.05208 0.20947 1.17433 0.81371 0.75186 0.47329 0.89737 0.92643 0.79149 -0.09852 -0.17509 0.20366 1.17459 0.81363 0.78900 0.34582 0.88814 0.90097 0.69293 0.22639 0.31007 0.16920 1.17441 0.81383 0.73694 0.67955 0.89399 0.86335 0.81453 0.03598 0.11712 0.21838 1.17436 0.81396 0.75214 0.57008 0.94659 0.91128 0.76162 0.18078 0.00377 0.22662 1.17436 0.81387 0.75211 0.63756 0.97327 0.90865 0.73608 0.19572 0.18575 0.18575 1.17439 0.81397 0.75631 0.58963 0.92480 0.94766 0.73561 0.13013 0.13889 0.20529 1.17439 0.81394 0.76660 0.37534 0.84214 0.88207 0.84817 -0.13245 -0.18301 0.20149 1.17444 0.81400 0.76224 0.52978 0.94685 0.90099 0.74527 0.19646 -0.07710 0.21323 1.17440 0.81399 0.75762 0.57261 0.89786 0.97093 0.73469 0.08110 0.18335 0.20387 1.17442 0.81412 0.75793 0.52770 0.91123 0.93508 0.75664 0.00566 0.11725 0.22113 1.17477 0.81397 0.79561 0.59248 0.76518 0.76685 0.90925 0.20892 0.18888 0.15401 1.17446 0.81418 0.75307 0.62105 0.90685 0.92856 0.73365 0.11699 0.11131 0.08151 1.17420 0.81434 0.72565 0.69294 0.90589 0.88928 0.92984 0.17965 0.15805 0.19970 0.51137 0.21630 0.50222 0.16655 0.51066 0.20039 0.51231 0.22861 0.50566 0.20355 0.51337 0.23981 0.51189 0.24742 0.51276 0.25471 0.50576 0.27777 0.50736 0.25244 0.50730 0.25141 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 S S O O O O N 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 0.182556 0.125289 -0.135758 -0.141165 -0.205106 -0.196691 0.021169 0.386599 0.298635 0.229939 0.241478 -0.310732 -0.348072 -0.341218 -0.563103 -0.416670 0.411315 -0.206164 -0.390420 -0.221171 -0.369907 -0.241630 -0.669550 0.272334 0.331230 0.288952 0.259077 0.290787 0.246820 0.240694 0.232530 0.216466 0.240197 0.241291 0.00000 -3.32880850e+00 -4.92293923e-01 1.57141573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4610 -1.2513 3.9941 9.4397 -152.8978 -140.8767 -152.1709 -11.0270 -10.8178 3.3216 -4.2493 7.7718 -3.5225 -11.0270 -10.8178 3.3216 -43.7984 -40.2909 14.8901 -65.0273 4.8971 68.9175 93.5116 17.8448 18.4250 -21.4082 -7920.1752 -3943.2903 -726.1171 -556.9945 -140.9496 -78.9280 -22.6862 4.7763 -14.9425 -2098.9150 -1478.3424 -833.0713 59.9173 -26.3609 -0.0798 0 -1766.6092875 4.891E-9 5.915E-5 -3.1592787,5.7781371,-2.6188584,-8.1983204,-8.0427384,2.469534 C01 [X(C16H11N1O4S2)] -3.3288085 -0.4922939 1.5714157 @ -0.000033620 -0.000046059 0.000094932 0.000048803 -0.000066074 -0.000114996 0.000059027 -0.000056637 -0.000044590 0.000099545 -0.000084296 -0.000026198 -0.000010433 0.000053500 0.000012435 0.000028751 -0.000020974 -0.000004265 0.000067817 0.000059854 -0.000034373 0.000110469 -0.000095751 -0.000041942 0.000006240 -0.000018746 0.000004518 -0.000110122 0.000008824 -0.000013380 -0.000051949 0.000066454 -0.000010377 -0.000059024 0.000075770 0.000114393 -0.000042622 0.000043694 0.000011610 -0.000002495 -0.000013970 0.000008202 0.000156952 0.000069554 -0.000028023 0.000004846 -0.000023041 -0.000013850 -0.000209578 -0.000202879 0.000017566 0.000046988 -0.000028305 0.000002598 0.000072843 0.000090101 0.000000381 0.000010458 0.000018722 0.000013792 -0.000153809 0.000176168 0.000041472 -0.000019904 0.000002745 -0.000027713 -0.000031297 0.000059274 -0.000088309 0.000004729 0.000003376 -0.000010945 -0.000018768 0.000010204 0.000001994 -0.000004364 0.000007311 0.000010985 -0.000012496 0.000018055 0.000004761 -0.000009493 -0.000020183 -0.000009466 -0.000001014 0.000009984 0.000004898 0.000028097 -0.000033002 0.000017622 0.000022314 -0.000028155 0.000012920 -0.000013902 0.000007031 0.000030857 -0.000014617 -0.000038138 0.000027060 0.000031630 -0.000004409 0.000035432 334.30549999999977 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000272399 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.30549999999977 0 1 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22719.inp" -scrdir="/scratch/" chk=000272399-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272399 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000061 0.030887 0.006095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.5351308506 268 620 268 89 89 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 34 34 34 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 0 334.30549999999977 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168198 0.000000 6.477336 6.410512 0.000000 2.735916 2.661387 8.327838 0.000000 7.577338 7.631976 6.782239 8.145024 0.000000 8.258808 8.120883 5.450563 9.232753 2.282202 0.000000 7.268827 7.258427 5.568806 8.125389 1.291929 1.290876 0.000000 2.866753 3.628232 3.611380 4.936040 6.503568 6.408216 5.750346 0.000000 3.477301 4.007144 3.610828 5.158605 5.012777 5.031791 4.286319 1.490860 0.000000 4.859689 5.024565 2.480721 6.502888 4.776372 4.167645 3.756861 2.368639 1.430993 0.000000 4.174631 4.538773 2.478190 6.220453 7.091132 6.523353 6.133534 1.431819 2.366638 2.385735 0.000000 5.250394 5.346866 1.259120 7.117297 6.208007 5.279256 5.103676 2.394058 2.392465 1.503307 1.502891 0.000000 1.839723 3.240008 4.868367 4.134644 7.537137 7.694920 6.927472 1.409764 2.665715 3.760759 2.439919 3.717473 0.000000 3.473583 4.119384 4.880584 4.687712 4.186450 4.825538 3.796113 2.651161 1.409583 2.454714 3.754274 3.724354 3.407624 0.000000 5.930957 5.949922 3.139752 7.316696 3.655377 2.772512 2.497154 3.708156 2.479231 1.397611 3.756372 2.611534 5.060966 2.876688 0.000000 4.694473 5.055014 3.131761 6.780428 8.490698 7.841914 7.515271 2.486092 3.711522 3.758712 1.401238 2.610684 2.858203 5.056691 5.097277 0.000000 5.887276 5.991548 4.528950 6.954192 2.380829 2.377861 1.483208 4.269176 2.803265 2.395751 4.724821 3.844002 5.449980 2.448833 1.415737 6.120785 0.000000 2.790731 3.911601 5.225664 4.918297 8.874316 8.848826 8.183186 2.444523 3.899033 4.747647 2.788283 4.277717 1.420373 4.799521 6.124477 2.451583 6.700078 0.000000 4.841298 5.193370 5.246085 5.740960 2.772309 3.649658 2.493418 3.881287 2.432445 2.800344 4.741293 4.287245 4.793869 1.414239 2.477720 6.120734 1.413409 6.162513 0.000000 4.128902 4.772093 4.528385 6.204559 9.296698 8.919113 8.442419 2.845885 4.308805 4.754670 2.418904 3.860083 2.468532 5.478101 6.146637 1.416692 6.987490 1.413389 6.724971 0.000000 1.894663 1.670474 7.016839 1.370286 7.644909 8.437663 7.423459 3.645783 4.029365 5.339498 4.878191 5.821322 2.878448 3.849925 6.283577 5.432077 6.130874 3.717075 5.058808 4.933567 0.000000 2.960050 4.076436 9.178144 1.507549 8.631978 9.900713 8.726807 5.636192 5.849892 7.266104 6.991603 7.931928 4.714985 5.247647 8.058809 7.531020 7.593483 5.463491 6.275344 6.850537 2.525862 0.000000 4.474645 5.053202 10.560482 2.420749 9.427865 10.890888 9.677106 7.076730 7.187460 8.578460 8.430745 9.319043 6.196066 6.452424 9.265611 8.980047 8.670456 6.909475 7.316454 8.285916 3.737138 1.523174 0.000000 2.771520 3.790089 5.789529 3.790117 4.832829 5.786230 4.667661 2.978339 2.183647 3.454017 4.301190 4.575812 3.271947 1.091666 3.968310 5.464206 3.437449 4.688547 2.175640 5.614119 3.137441 4.207290 5.403571 0.000000 6.953899 6.840027 2.994363 8.359950 4.003770 2.457192 2.721626 4.550851 3.478136 2.185251 4.306089 2.923238 5.946008 3.969890 1.093255 5.531696 2.190246 6.889527 3.467233 6.723868 7.296121 9.138969 10.343881 5.061476 0.000000 5.789010 5.966970 2.941697 7.832693 9.047958 8.141357 7.979925 3.470647 4.528868 4.273061 2.167245 2.884215 3.952587 5.921428 5.494054 1.094631 6.668250 3.454135 6.861526 2.198819 6.476517 8.617744 10.058102 6.432111 5.727670 0.000000 2.870022 4.174674 6.314105 4.764577 9.702481 9.826231 9.093991 3.428923 4.817165 5.778487 3.882646 5.370463 2.171146 5.547053 7.136255 3.443163 7.613974 1.094372 6.948316 2.177621 3.756704 5.156467 6.540494 5.250845 7.940632 4.362686 0.000000 5.297600 5.679621 6.328993 5.837689 2.409630 3.956478 2.674695 4.819720 3.434863 3.892929 5.783672 5.380391 5.571340 2.191319 3.450862 7.145745 2.162724 6.977426 1.093330 7.660156 5.398582 6.243456 7.113485 2.527250 4.346817 7.922891 7.673122 0.000000 4.961087 5.537334 5.278916 6.929182 10.381797 9.941565 9.507253 3.940121 5.401704 5.791504 3.418262 4.780744 3.453009 6.567716 7.173050 2.185285 8.061089 2.172466 7.819384 1.094441 5.721370 7.536410 8.931522 6.667940 7.688728 2.546193 2.499741 8.752126 0.000000 2.822755 4.376955 9.259099 2.128787 9.374438 10.501783 9.369456 5.655118 6.119857 7.539722 6.935966 8.030873 4.532925 5.723088 8.468551 7.292174 8.147253 5.035139 6.881793 6.442529 2.804946 1.105753 2.197144 4.727390 9.534704 8.370703 4.543105 6.968717 7.014148 0.000000 2.794590 4.418170 8.847906 2.132013 7.853291 9.208726 8.005182 5.357469 5.377302 6.792258 6.768507 7.588976 4.597837 4.619116 7.488286 7.450806 6.923074 5.536663 5.562538 6.905949 2.823902 1.106261 2.194576 3.534944 8.580492 8.542978 5.377650 5.457408 7.684765 1.807171 0.000000 5.033371 6.055777 11.285988 3.395933 9.967248 11.518381 10.279101 7.754210 7.862973 9.273605 9.127189 10.032474 6.833940 7.083798 9.946065 9.661178 9.304902 7.516660 7.918709 8.921034 4.628829 2.160305 1.105031 6.001758 11.035733 10.749909 7.083719 7.653279 9.539558 2.546105 2.544497 0.000000 4.926477 5.129833 10.631960 2.670953 8.882070 10.466635 9.236036 7.288398 7.190919 8.528071 8.660156 9.400281 6.586883 6.308168 9.070170 9.342228 8.351289 7.449826 6.994828 8.788338 3.989455 2.176161 1.102635 5.291328 10.135278 10.410316 7.213526 6.668348 9.512593 3.111258 2.535469 1.791123 0.000000 4.943397 5.093710 10.974285 2.666758 10.239846 11.610635 10.430363 7.508828 7.757481 9.129852 8.791470 9.758123 6.543245 7.149233 9.888153 9.218557 9.382339 7.089778 8.074484 8.433731 3.975693 2.175163 1.102578 6.145293 10.948124 10.271914 6.621952 7.941905 8.985975 2.538982 3.108895 1.791243 1.790129 0.000000 C16H11NO4S2 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 0 334.30549999999977 AuxInfo=1/0/N:23,22,20,16,18,19,14,15,17,9,11,10,13,8,12,21,7,3,5,6,4,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1/rA:34SS1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s8;s3s10s11;s1s8;s9;s10;s11;s7s15;s13;s14s17;s16s18;s1s2s4;s4;s22;s14;s15;s16;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2790462 0.1516813 0.1076094 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= 14196 NPrTT= 72145 LenC2= 11728 LenP2D= 36115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 257 257 258 258 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1766.13933578341 -1765.39402379489 0.745311988518 -1764.13866904803 1.255354746861 -1766.32983831086 -2.191169262827 -1766.46055131756 -0.130713006704 -1766.40442289222 0.056128425336 -1766.49079441590 -0.086371523674 -1766.60676545927 -0.115971043371 -1766.60672239162 0.000043067651 -1766.60921436443 -0.002491972808 -1766.60927519926 -0.000060834833 -1766.60928249098 -0.000007291716 -1766.60928652339 -0.000004032410 -1766.60928384177 0.000002681615 -1766.60928717881 -0.000003337042 -1766.60928076408 0.000006414737 -1766.60928729953 -0.000006535455 -1766.60928786718 -0.000000567653 -1766.60928789295 -0.000000025771 -1766.60928789401 -0.000000001055 -1766.60928789401 -0.000000000001 -1766.60928789398 0.000000000025 -1766.60928789 22 1.760051370486e+03 -8.291251635491e+03 2.697055846261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237742 IEndB= 237742 NGot= 402653184 MDV= 402504175 LenX= 402504175 LenY= 402431910 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. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+03 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 5.50D+02 4.40D+00. 102 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.15D+00 1.80D-01. 102 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.11D-03 5.44D-03. 88 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.23D-07 6.69D-05. 34 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.09D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.89D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 533 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.787 -15.275 303.221 23.608 10.974 139.974 663.030 3.675 682.807 105.504 60.827 321.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4460.700S 2018-03-14T16:55:56.000+01:00 -88.13549 -88.07294 -18.84414 -18.80619 -18.80589 -18.78610 -14.21714 -10.04356 -10.01598 -9.99101 -9.98930 -9.98103 -9.96583 -9.96567 -9.95556 -9.95448 -9.95197 -9.95004 -9.94916 -9.94780 -9.94738 -9.94631 -9.91817 -7.73666 -7.67500 -5.75968 -5.75447 -5.74670 -5.69812 -5.69219 -5.68545 -1.11545 -1.01855 -0.97755 -0.96020 -0.85331 -0.82415 -0.78394 -0.77002 -0.74613 -0.73215 -0.71642 -0.70519 -0.67840 -0.65309 -0.64203 -0.60317 -0.59066 -0.57071 -0.55890 -0.54323 -0.51723 -0.49909 -0.49166 -0.47498 -0.47404 -0.46432 -0.46192 -0.45072 -0.44270 -0.43570 -0.42643 -0.41960 -0.41551 -0.41186 -0.39510 -0.38880 -0.38113 -0.37858 -0.37388 -0.36194 -0.36048 -0.35751 -0.35486 -0.34708 -0.33727 -0.33188 -0.31145 -0.29911 -0.27667 -0.27014 -0.26880 -0.26380 -0.26223 -0.24419 -0.24342 -0.23391 -0.23007 -0.21024 -0.15366 -0.13807 -0.09931 -0.09504 -0.07418 -0.03809 -0.03326 -0.02069 -0.00497 0.01225 0.04913 0.06700 0.07738 0.08501 0.08771 0.09426 0.10128 0.10704 0.11416 0.11687 0.12431 0.12892 0.13506 0.13786 0.14034 0.14852 0.15870 0.16110 0.16198 0.16313 0.18096 0.18327 0.19316 0.19790 0.21227 0.22212 0.22522 0.23162 0.23413 0.24408 0.25064 0.25413 0.25811 0.26240 0.26621 0.27005 0.27348 0.28499 0.28743 0.28956 0.29641 0.30677 0.31565 0.31774 0.32394 0.32563 0.33511 0.33835 0.34154 0.34570 0.35187 0.35604 0.35727 0.36877 0.37716 0.38591 0.39175 0.39525 0.40143 0.41900 0.42230 0.42705 0.43195 0.44258 0.45438 0.45885 0.47274 0.48377 0.49358 0.50581 0.51497 0.52470 0.52540 0.53821 0.54229 0.55559 0.56209 0.56948 0.57392 0.58955 0.59562 0.59761 0.60957 0.61615 0.62300 0.66223 0.66819 0.67565 0.67718 0.69498 0.69904 0.72863 0.73268 0.75104 0.76626 0.77014 0.77230 0.77860 0.80031 0.81136 0.82403 0.82995 0.84643 0.86789 0.88415 0.88865 0.90940 0.91894 0.92673 0.93833 0.94089 0.97460 0.98808 1.02984 1.03909 1.04855 1.05545 1.06790 1.07483 1.08105 1.09801 1.13820 1.14196 1.16092 1.18191 1.19034 1.21945 1.23383 1.23787 1.24826 1.33105 1.38056 1.42232 1.42596 1.54355 1.64334 1.68354 1.75502 5.09198 5.11774 5.15914 5.17463 5.17721 5.29010 7.34689 7.50001 22.21602 22.36144 22.41853 22.46136 22.48639 22.54516 22.55891 22.58021 22.59577 22.59717 22.64904 22.67218 22.69902 22.70561 22.76446 22.77447 31.34071 41.44316 41.45978 41.52616 41.55562 191.57813 191.76090 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 S S O O O O N 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 0.182538 0.125280 -0.135761 -0.141175 -0.205103 -0.196693 0.021167 0.386579 0.298631 0.229948 0.241456 -0.310700 -0.348025 -0.341246 -0.563100 -0.416654 0.411332 -0.206173 -0.390432 -0.221185 -0.369886 -0.241633 -0.669548 0.272336 0.331226 0.288946 0.259082 0.290794 0.246826 0.240692 0.232528 0.216467 0.240196 0.241292 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 O O O N C C C C C C C C C C C C C C C C 0.182538 0.125280 -0.135761 -0.141175 -0.205103 -0.196693 0.021167 0.386579 0.298631 0.229948 0.241456 -0.310700 -0.348025 -0.068911 -0.231875 -0.127707 0.411332 0.052909 -0.099638 0.025641 -0.369886 0.231588 0.028407 0.00000 -3.35120793e+00 4.56210286e-01 -1.53416338e+00 3.20787136e+02 -1.52753484e+01 3.03221402e+02 2.36082132e+01 1.09744771e+01 1.39974486e+02 -0.0013 0.0016 0.0017 3.9548 5.7728 8.4292 18.5204 20.8045 34.9733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3959 20.7262 34.9481 53.2842 60.0559 65.0027 94.4283 105.0302 120.6411 131.4607 153.0508 173.0534 184.7729 212.4992 235.2410 238.1483 277.0247 293.7244 309.0157 321.6450 351.1752 392.0603 419.6463 440.6550 452.8919 490.7197 496.8136 502.2388 510.9138 529.3930 541.0702 554.3588 577.3175 653.8077 665.7448 669.9129 708.8319 739.8382 777.5441 779.0853 796.4497 799.1755 813.4320 826.7163 850.8916 873.2139 936.7240 946.4776 955.3328 969.7839 997.8958 998.9592 1001.6663 1002.9786 1058.0957 1070.3729 1106.2243 1115.2778 1116.8505 1125.0556 1162.0509 1186.6078 1191.1016 1206.6681 1217.5493 1242.9980 1254.1247 1267.0462 1356.7688 1360.9878 1378.2622 1393.3287 1404.2270 1422.1995 1442.2333 1449.0497 1460.3576 1465.0819 1478.5417 1482.8454 1576.1228 1591.3420 1600.6415 1615.3337 1640.3123 2994.6710 3003.0421 3064.0668 3099.4617 3117.0355 3147.1043 3159.3130 3174.1732 3174.6666 3179.2876 3190.8425 11.3474 4.6329 7.8101 12.2097 6.8672 2.0478 7.3718 4.0446 11.7109 4.7477 6.2083 5.7771 12.3051 5.9791 1.3348 3.5548 9.7806 7.4788 7.3778 6.4176 7.6203 7.0561 4.0896 5.9017 5.2886 8.2777 11.5513 7.9147 7.1715 5.6038 6.3102 3.6388 7.1695 8.5771 6.6003 7.3351 4.8675 8.9940 1.6204 7.0299 4.6714 3.6495 1.0951 8.1644 3.0390 1.5372 6.2284 1.4949 6.4289 1.5816 4.7234 1.4597 1.4420 2.1195 2.1167 1.7502 3.6520 1.4229 2.3625 1.8605 1.8965 1.6491 6.2039 3.9675 3.7774 2.3479 1.1641 1.5302 1.3752 8.1541 5.1864 3.6211 1.2422 2.9054 4.0271 3.0132 1.0385 1.0803 5.7673 1.0558 7.5367 8.3366 8.1576 8.0493 11.6477 1.0542 1.0381 1.1084 1.0985 1.1024 1.0871 1.0928 1.0894 1.0995 1.0934 1.0963 0.0023 0.0012 0.0056 0.0204 0.0146 0.0051 0.0387 0.0263 0.1004 0.0483 0.0857 0.1019 0.2475 0.1591 0.0435 0.1188 0.4422 0.3802 0.4151 0.3912 0.5537 0.6390 0.4243 0.6752 0.6391 1.1744 1.6798 1.1763 1.1029 0.9253 1.0884 0.6589 1.4079 2.1602 1.7236 1.9395 1.4409 2.9005 0.5772 2.5140 1.7459 1.3733 0.4269 3.2876 1.2964 0.6906 3.2199 0.7890 3.4570 0.8764 2.7713 0.8583 0.8525 1.2562 1.3962 1.1814 2.6331 1.0427 1.7362 1.3875 1.5089 1.3681 5.1857 3.4036 3.2992 2.1374 1.0788 1.4474 1.4915 8.8988 5.8047 4.1419 1.4432 3.4624 4.9353 3.7277 1.3049 1.3663 7.4283 1.3678 11.0309 12.4384 12.3140 12.3747 18.4647 5.5702 5.5160 6.1310 6.2175 6.3108 6.3438 6.4263 6.4670 6.5290 6.5117 6.5762 1.8389 0.6184 0.3815 0.0930 0.1022 0.6343 6.8996 2.5370 0.3513 0.0773 1.7002 1.5507 1.3496 4.1804 0.4342 2.4867 3.5441 0.0951 1.9347 1.3075 3.6171 5.6769 2.2117 18.1958 5.1567 3.5353 1.3698 7.1880 21.1637 7.5772 3.6394 0.6416 3.7674 4.6495 3.6476 5.1238 21.7787 21.1794 59.2541 17.6049 25.4556 6.0177 4.7530 12.6816 0.4588 16.5803 231.1161 18.5570 86.1114 18.6122 10.7374 3.3854 1.2288 53.6704 44.9630 8.9870 9.8501 10.1749 34.8107 33.0764 5.4845 38.2678 472.5822 183.2627 315.5769 5.4041 0.5159 5.0594 3.3940 78.2200 13.5948 33.0521 20.6805 24.9085 6.6200 17.3137 13.3894 15.5536 11.6820 12.2504 7.7520 56.8371 31.6869 135.8485 154.8372 18.2823 16.8784 10.0518 18.6432 25.0805 0.9619 0.9355 1.1585 15.7088 6.7103 0.9714 16 16 8 8 8 8 7 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 -0.07 0.08 -0.02 0.38 -0.28 -0.06 -0.03 0.02 -0.01 0.14 -0.08 -0.02 -0.11 0.00 0.10 -0.10 -0.02 0.12 -0.10 -0.01 0.09 -0.04 0.05 -0.02 -0.06 0.04 0.00 -0.05 0.02 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.01 -0.04 0.06 -0.03 -0.07 0.04 0.00 -0.07 0.01 0.04 -0.01 0.05 -0.06 -0.08 0.01 0.05 -0.02 0.07 -0.06 -0.08 0.03 0.03 0.00 0.07 -0.08 0.16 -0.10 -0.03 -0.09 0.11 0.02 -0.01 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