Gaussian 09 GINC-KIMIK2029 CBGUSER 000198609 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.2523609999998 0 1 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11055.inp" -scrdir="/scratch/" chk=000198609.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198609 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 3 14 19 4 5 6 7 18 8 9 10 11 12 20 13 21 16 22 17 23 15 24 15 25 16 17 28 26 27 29 30 31 32 33 34 1.9103 1.7614 1.8097 1.6888 1.6536 1.8238 1.3933 1.4518 1.3971 1.3952 1.4025 1.4017 1.3988 1.0949 1.4006 1.0961 1.3968 1.0881 1.397 1.0901 1.3999 1.0887 1.3985 1.0892 1.398 1.398 1.0906 1.0919 1.0917 1.0974 1.0986 1.1003 1.0947 1.0951 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 1 1 1 4 4 5 3 3 3 3 8 4 4 10 6 6 12 6 6 13 7 7 16 7 7 17 8 8 15 9 9 15 2 2 16 12 12 13 10 10 14 11 11 14 5 5 5 29 29 30 2 2 2 32 32 33 2 3 3 3 3 3 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 19 19 19 19 4 5 6 5 6 6 7 18 8 9 9 10 11 11 12 20 20 13 21 21 16 22 22 17 23 23 15 24 24 15 25 25 16 17 17 13 28 28 14 26 26 14 27 27 29 30 31 30 31 31 32 33 34 33 34 34 102.6205 113.6941 118.067 117.8775 96.2562 106.028 102.0707 115.4838 114.9794 118.6818 119.7247 121.5932 118.0128 119.0785 122.6835 119.0849 121.5347 119.3789 118.9352 122.0435 119.021 118.2886 120.4519 121.2547 118.1892 120.5911 121.2176 119.937 120.0299 120.0328 120.0818 119.8432 120.0747 118.4163 119.945 121.5648 120.3662 119.7943 119.8393 119.5804 119.8116 120.6079 119.6905 119.671 120.6373 110.8231 111.6584 101.6359 111.9622 110.2485 110.0531 111.906 111.7826 107.5508 108.7229 108.3862 108.3737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 1 5 6 1 4 6 1 1 4 4 5 5 3 3 3 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 2 2 17 17 2 2 16 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 17 32 33 34 7 7 7 18 18 18 8 9 8 9 8 9 10 11 29 30 31 12 20 12 20 13 21 13 21 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 10 26 10 26 11 27 11 27 107.6839 -75.3921 62.1094 -60.1173 -178.9604 58.5357 -177.0618 -72.5622 45.5405 -75.5636 176.5287 162.6425 -17.1729 -68.6784 111.5062 31.5387 -148.2768 94.5121 -90.7924 64.7348 -60.8251 -178.1124 179.841 -0.6106 -0.3472 179.2012 -179.6676 0.5363 0.5225 -179.2736 174.2233 -4.9891 -0.2682 -179.4805 -174.6652 5.8538 -0.2299 -179.711 -0.0054 179.8291 -179.5637 0.2708 -0.3463 179.8465 179.456 -0.3511 0.5023 -179.6067 179.7081 -0.401 0.4874 -179.1273 179.9651 0.3504 0.173 -179.9544 -179.6615 0.2111 0.0052 -179.8674 179.8119 -0.0607 176.6208 -3.2693 -0.251 179.8589 -177.0828 2.5281 -0.258 179.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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= 12246 NPrTT= 59781 LenC2= 10487 LenP2D= 31981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.55D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00153 0.00232 0.00691 0.01020 0.01060 0.01638 0.02048 0.02080 0.02092 0.02095 0.02097 0.02100 0.02102 0.02105 0.02115 0.02119 0.02121 0.02125 0.02138 0.02178 0.02190 0.02376 0.02627 0.02911 0.08118 0.09712 0.10105 0.10583 0.10680 0.11288 0.13236 0.14236 0.14970 0.15331 0.15884 0.15925 0.15979 0.15999 0.16000 0.16005 0.16038 0.16157 0.16200 0.16331 0.16361 0.16504 0.16975 0.17592 0.20102 0.21437 0.21997 0.22007 0.22119 0.23096 0.23615 0.24162 0.24296 0.24528 0.24813 0.25471 0.26038 0.27798 0.28778 0.33648 0.33747 0.33837 0.33959 0.34113 0.34234 0.34245 0.34312 0.34399 0.34591 0.34765 0.34839 0.34925 0.34964 0.35096 0.35593 0.38198 0.38753 0.41152 0.41719 0.41966 0.42029 0.43520 0.45634 0.45756 0.45884 0.46119 0.46189 0.46520 0.46970 0.50178 0.52796 RFO step: Lambda=-2.28475701D-08. 1 2 3 0.00169569 0.00000212 0.00000000 0.00000198 0.00000001 0.00000001 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 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 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 3.90488 3.46661 3.54410 3.39197 3.26749 3.48327 2.67921 2.79669 2.67604 2.67039 2.67327 2.66750 2.66762 2.06753 2.66927 2.07135 2.66100 2.06858 2.66958 2.06693 2.67507 2.06960 2.67247 2.06931 2.68420 2.67411 2.07051 2.07064 2.06730 2.08556 2.08955 2.07870 2.08106 2.08109 2.08040 1.78893 2.00848 2.06808 2.05850 1.66506 1.85591 1.75155 2.13106 2.05528 2.08772 2.07934 2.11602 2.06613 2.11136 2.10397 2.07777 2.09515 2.11013 2.08064 2.09041 2.11210 2.08838 2.08474 2.11001 2.08771 2.08881 2.10664 2.09806 2.08885 2.09627 2.09623 2.08934 2.09761 2.03055 2.16619 2.08644 2.09763 2.09276 2.09279 2.09970 2.08802 2.09547 2.10012 2.07092 2.11214 1.92302 1.92961 1.82792 1.92602 1.93069 1.92457 1.93344 1.93366 1.83794 1.93508 1.91083 1.91032 -3.13009 0.01498 1.07079 -1.08437 3.13504 0.79962 2.98091 -1.51388 0.89087 -1.24528 -3.12547 2.91678 -0.24061 -1.08086 2.04494 0.64381 -2.51357 1.85601 -1.34831 1.20830 -0.92535 -2.99817 3.12850 -0.03043 0.00304 3.12730 -3.12460 0.02629 0.00094 -3.13136 3.06843 -0.06170 -0.01072 -3.14085 -3.07255 0.07662 0.00496 -3.12905 -0.00590 3.13356 -3.13001 0.00945 -0.00207 -3.14128 3.13011 -0.00911 0.01004 -3.13256 3.14000 -0.00260 0.00148 -3.14053 3.13542 -0.00659 0.00483 -3.14011 -3.13462 0.00363 -0.00078 -3.13903 3.13842 0.00017 3.14122 0.00064 -0.00368 3.13893 3.13589 -0.00528 -0.00212 3.13990 -0.00006 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00030 0.00007 0.00011 0.00012 0.00005 0.00003 0.00011 -0.00001 0.00001 -0.00002 -0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00003 -0.00005 -0.00006 0.00012 -0.00006 -0.00004 0.00009 -0.00004 0.00005 -0.00002 0.00002 -0.00008 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00014 -0.00010 -0.00001 -0.00007 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00016 0.00016 -0.00004 0.00011 -0.00007 -0.00007 0.00007 0.00008 -0.00003 0.00003 -0.00006 -0.00008 0.00001 -0.00011 0.00007 0.00003 0.00007 -0.00016 -0.00032 -0.00013 -0.00017 -0.00020 0.00076 0.00077 0.00070 0.00013 0.00012 0.00002 0.00026 0.00024 0.00037 0.00035 0.00031 0.00030 0.00001 0.00004 0.00249 0.00253 0.00253 0.00003 0.00000 0.00005 0.00002 -0.00004 -0.00007 -0.00005 -0.00009 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00015 -0.00001 -0.00013 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00001 0.00005 0.00005 0.00003 0.00019 0.00004 0.00020 -0.00004 0.00003 0.00008 0.00015 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00023 -0.00039 -0.00008 -0.00024 0.00025 0.00018 0.00008 0.00001 -0.00004 -0.00002 -0.00002 0.00009 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 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 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00004 0.00001 0.00001 0.00004 -0.00003 -0.00009 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00041 0.00050 0.00003 0.00005 0.00005 0.00035 0.00037 0.00035 0.00003 0.00009 0.00005 -0.00084 -0.00086 -0.00089 -0.00091 -0.00088 -0.00089 -0.00023 -0.00029 0.00143 0.00144 0.00145 -0.00005 -0.00006 -0.00003 -0.00004 0.00002 0.00009 0.00001 0.00007 -0.00001 0.00001 0.00005 0.00007 -0.00010 0.00004 -0.00016 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00006 0.00006 -0.00007 0.00005 -0.00008 0.00017 0.00004 0.00002 -0.00011 0.00003 -0.00001 0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00003 0.00016 -0.00006 0.00007 -0.00015 -0.00002 -0.00006 0.00008 -0.00034 0.00005 0.00009 0.00021 0.00007 0.00002 0.00010 -0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00006 -0.00004 -0.00005 0.00015 -0.00009 -0.00012 0.00011 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00010 -0.00007 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00012 0.00011 -0.00003 0.00007 -0.00004 -0.00012 0.00009 0.00009 -0.00003 0.00006 -0.00009 -0.00008 -0.00001 -0.00008 0.00007 0.00003 0.00007 0.00025 0.00018 -0.00010 -0.00013 -0.00016 0.00111 0.00113 0.00105 0.00016 0.00021 0.00007 -0.00059 -0.00062 -0.00052 -0.00055 -0.00057 -0.00060 -0.00022 -0.00025 0.00391 0.00397 0.00397 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00006 0.00007 -0.00013 -0.00011 -0.00017 -0.00015 0.00000 0.00000 0.00005 0.00004 0.00005 0.00002 0.00002 -0.00001 0.00009 0.00012 0.00008 0.00012 0.00013 0.00007 0.00010 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00020 -0.00023 -0.00014 -0.00017 0.00010 0.00016 0.00003 0.00009 3.90454 3.46666 3.54419 3.39218 3.26756 3.48329 2.67931 2.79666 2.67605 2.67038 2.67322 2.66748 2.66760 2.06753 2.66927 2.07135 2.66105 2.06857 2.66958 2.06693 2.67508 2.06960 2.67247 2.06931 2.68414 2.67417 2.07051 2.07065 2.06728 2.08553 2.08959 2.07871 2.08108 2.08109 2.08040 1.78900 2.00844 2.06814 2.05846 1.66501 1.85607 1.75147 2.13094 2.05539 2.08771 2.07936 2.11601 2.06616 2.11129 2.10401 2.07778 2.09512 2.11015 2.08064 2.09042 2.11209 2.08836 2.08484 2.10993 2.08771 2.08875 2.10670 2.09806 2.08885 2.09627 2.09623 2.08933 2.09761 2.03051 2.16622 2.08645 2.09763 2.09276 2.09279 2.09971 2.08790 2.09558 2.10009 2.07099 2.11210 1.92290 1.92970 1.82801 1.92599 1.93075 1.92449 1.93335 1.93365 1.83786 1.93515 1.91086 1.91039 -3.12985 0.01516 1.07069 -1.08449 3.13489 0.80073 2.98205 -1.51283 0.89103 -1.24507 -3.12539 2.91619 -0.24122 -1.08138 2.04439 0.64325 -2.51417 1.85579 -1.34856 1.21222 -0.92138 -2.99420 3.12849 -0.03048 0.00306 3.12728 -3.12461 0.02631 0.00089 -3.13137 3.06845 -0.06167 -0.01065 -3.14077 -3.07269 0.07651 0.00479 -3.12920 -0.00590 3.13355 -3.12996 0.00949 -0.00202 -3.14127 3.13012 -0.00912 0.01013 -3.13244 3.14008 -0.00249 0.00161 -3.14046 3.13552 -0.00655 0.00484 -3.14012 -3.13461 0.00362 -0.00082 -3.13904 3.13842 0.00019 3.14102 0.00041 -0.00382 3.13876 3.13598 -0.00512 -0.00210 3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.007949 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.058537e-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 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 3 14 19 4 5 6 7 18 8 9 10 11 12 20 13 21 16 22 17 23 15 24 15 25 16 17 28 26 27 29 30 31 32 33 34 2.0664 1.8345 1.8755 1.795 1.7291 1.8433 1.4178 1.4799 1.4161 1.4131 1.4146 1.4116 1.4116 1.0941 1.4125 1.0961 1.4081 1.0946 1.4127 1.0938 1.4156 1.0952 1.4142 1.095 1.4204 1.4151 1.0957 1.0957 1.094 1.1036 1.1057 1.1 1.1013 1.1013 1.1009 -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 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 14 1 1 1 4 4 5 3 3 3 3 8 4 4 10 6 6 12 6 6 13 7 7 16 7 7 17 8 8 15 9 9 15 2 2 16 12 12 13 10 10 14 11 11 14 5 5 5 29 29 30 2 2 2 32 32 33 2 3 3 3 3 3 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 19 19 19 19 4 5 6 5 6 6 7 18 8 9 9 10 11 11 12 20 20 13 21 21 16 22 22 17 23 23 15 24 24 15 25 25 16 17 17 13 28 28 14 26 26 14 27 27 29 30 31 30 31 31 32 33 34 33 34 34 102.4983 115.0771 118.4921 117.9432 95.4007 106.336 100.3566 122.1008 117.7586 119.6173 119.1374 121.239 118.3807 120.972 120.5486 119.0475 120.0435 120.9013 119.2118 119.7717 121.0144 119.6556 119.4467 120.8944 119.6168 119.6799 120.7018 120.2103 119.6823 120.1073 120.1053 119.7104 120.1842 116.3417 124.1135 119.5445 120.1854 119.9065 119.9079 120.3037 119.6347 120.0616 120.3281 118.6552 121.0167 110.1812 110.5586 104.7322 110.3526 110.6202 110.27 110.7777 110.7906 105.3062 110.8722 109.4824 109.4534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 1 5 6 1 4 6 1 1 4 4 5 5 3 3 3 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 2 2 17 17 2 2 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 16 17 32 33 34 7 7 7 18 18 18 8 9 8 9 8 9 10 11 29 30 31 12 20 12 20 13 21 13 21 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 10 26 10 26 11 27 11 -179.341 0.8582 61.3517 -62.1297 179.6248 45.815 170.7937 -86.739 51.043 -71.3491 -179.076 167.1191 -13.7857 -61.9286 117.1666 36.8878 -144.017 106.3413 -77.2524 69.2307 -53.0185 -171.7825 179.2499 -1.7433 0.1743 179.181 -179.0262 1.5064 0.0538 -179.4136 175.808 -3.5352 -0.6141 -179.9573 -176.0443 4.39 0.2843 -179.2815 -0.3381 179.5396 -179.3361 0.5417 -0.1188 -179.9824 179.3418 -0.5218 0.5753 -179.4827 179.9088 -0.1492 0.0849 -179.939 179.6461 -0.3777 0.2768 -179.9148 -179.6005 0.208 -0.0449 -179.8533 179.818 0.0096 179.9787 0.0369 -0.2109 179.8473 179.6732 -0.3024 -0.1216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.2523609999998 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.958628 0.000000 1.910294 6.868617 0.000000 3.015663 5.902573 1.688823 0.000000 3.058788 8.280571 1.653611 2.489017 0.000000 3.198985 7.027635 1.823786 2.806985 2.705911 0.000000 3.418190 4.511709 2.611196 1.393330 3.808806 3.335831 0.000000 4.447428 7.771521 2.779160 3.384567 2.967302 1.397063 4.071103 0.000000 3.468384 6.822122 2.792116 3.799464 3.950069 1.395154 3.912974 2.437306 0.000000 4.470480 4.023964 3.446048 2.396663 4.615669 3.442308 1.402505 3.925883 3.831499 0.000000 3.506758 4.039505 3.423902 2.409247 4.660944 4.449898 1.401692 5.364141 4.827176 2.460671 0.000000 5.592188 8.277273 4.084442 4.657988 4.325487 2.410081 5.125906 1.398839 2.808160 4.667044 6.432770 0.000000 4.854016 7.393622 4.093478 4.965701 5.048888 2.408092 5.000077 2.804935 1.400589 4.585392 5.992796 2.427893 0.000000 5.427137 1.761379 5.170029 4.141586 6.535288 5.466366 2.751649 6.220018 5.468080 2.415218 2.416717 6.893259 6.223159 0.000000 5.755436 8.099130 4.600308 5.315275 5.197599 2.776579 5.517355 2.422998 2.425041 4.954471 6.700416 1.399887 1.398454 6.891017 0.000000 5.381942 2.720379 4.686192 3.664520 5.966040 4.624660 2.403080 5.164460 4.703147 1.396779 2.821820 5.712126 5.297043 1.398001 5.768794 0.000000 4.613462 2.741370 4.666406 3.672244 5.999236 5.405843 2.401297 6.315453 5.531155 2.819411 1.396968 7.212171 6.537213 1.397985 7.306447 2.440259 0.000000 3.389145 8.825050 2.621060 3.074867 1.451847 4.075629 4.386447 4.405880 5.235886 5.448924 4.911594 5.767682 6.422938 7.080940 6.643741 6.731855 6.308033 0.000000 8.003753 1.809674 7.817391 6.566552 9.045764 8.201941 5.260992 8.827331 8.229474 4.907209 4.666667 9.436387 8.878944 2.787521 9.457095 3.730085 3.414051 9.398139 0.000000 4.761987 8.192255 2.922164 3.266775 2.570588 2.179625 4.204770 1.094934 3.434302 4.195457 5.515733 2.158338 3.899790 6.566654 3.411443 5.526055 6.575307 3.902111 9.059840 0.000000 2.985272 6.512035 2.954480 4.007619 4.338121 2.184183 3.935036 3.439052 1.096117 4.041185 4.552514 3.904093 2.157006 5.241343 3.411299 4.736927 5.168170 5.441908 7.995188 4.353412 0.000000 4.858418 4.890485 3.490062 2.626341 4.438150 3.053942 2.167450 3.184849 3.573408 1.088098 3.440011 3.785665 4.113470 3.411061 4.205302 2.170727 3.907323 5.458754 5.765166 3.441878 4.069551 0.000000 3.166773 4.912800 3.449418 2.650622 4.521570 4.825840 2.169818 5.800413 5.279779 3.442939 1.090058 6.985467 6.560660 3.413783 7.310010 3.911739 2.172148 4.474959 5.405978 5.867146 4.920705 4.331221 0.000000 6.557092 9.019626 4.939284 5.366933 4.917603 3.399897 5.901160 2.160127 3.896795 5.369503 7.259223 1.088653 3.413226 7.659019 2.161100 6.403725 8.039577 6.309786 10.082654 2.480846 4.992680 4.384925 7.823984 0.000000 5.412848 7.531865 4.952164 5.835278 6.018718 3.397360 5.704729 3.894082 2.160120 5.241334 6.554931 3.414207 1.089152 6.559331 2.160670 5.733149 6.937477 7.348231 9.137124 4.988918 2.474387 4.879599 7.139750 4.311456 0.000000 6.304581 2.858696 5.501477 4.549381 6.732387 5.134660 3.397791 5.498826 5.101456 2.158610 3.913659 5.799598 5.421853 2.168181 5.759916 1.091875 3.428394 7.607530 3.881382 5.912809 5.239485 2.504224 5.003604 6.394567 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5.341006 4.506922 10.348224 9.617827 2.893381 10.390387 4.227819 3.104859 9.362221 0.000000 4.953652 8.622034 2.948803 3.238672 2.635509 2.180310 4.352015 1.094090 3.452164 4.535585 5.621149 2.185433 3.930927 6.907545 3.447923 5.908054 6.778583 3.941127 9.710803 0.000000 2.989241 7.553579 2.930028 4.157627 4.327567 2.176363 4.412848 3.452643 1.096112 4.756758 5.005879 3.930436 2.189104 6.094019 3.449036 5.608861 5.818792 5.518235 8.273091 4.348263 0.000000 5.242664 4.955835 3.844013 2.643961 4.823227 3.706935 2.173015 3.795716 4.327132 1.094646 3.440091 4.479025 4.932780 3.451032 4.999527 2.182662 3.923305 5.685655 6.341314 3.864838 4.745098 0.000000 3.172519 5.060379 3.449937 2.697127 4.480730 4.962451 2.172067 5.900923 5.520994 3.441366 1.093772 7.141819 6.832498 3.447688 7.544799 3.922564 2.183994 4.383198 5.065147 5.869555 5.171083 4.335789 0.000000 6.759385 9.771495 4.998684 5.406116 4.991051 3.430941 6.189100 2.173316 3.929645 5.910050 7.525499 1.095186 3.445200 8.274988 2.181439 7.069657 8.465730 6.374079 11.111458 2.515897 5.025588 4.993564 7.955286 0.000000 5.488188 8.837852 4.990428 6.002726 6.061932 3.430353 6.230948 3.931989 2.174278 6.078342 7.076880 3.445800 1.095029 7.605146 2.180894 6.817140 7.716346 7.457825 9.875575 5.025946 2.520050 5.698826 7.455296 4.350745 0.000000 6.655931 2.868907 5.851691 4.599631 7.080267 5.851657 3.432468 6.165932 6.066209 2.170110 3.924594 6.660480 6.565247 2.185754 6.846080 1.095735 3.444298 7.766882 4.610833 6.360144 6.184359 2.512036 5.018279 7.188027 7.027302 0.000000 5.162123 3.063265 5.586529 4.620101 6.836836 6.710654 3.424346 7.640552 6.962258 3.922562 2.162087 8.677684 8.088314 2.189655 8.877210 3.449810 1.093968 6.852139 2.595463 7.739671 6.508115 5.017010 2.495814 9.489224 8.512569 4.360727 0.000000 6.960638 9.864097 5.750345 6.477821 6.307850 3.907210 6.942955 3.442100 3.440945 6.563186 8.113187 2.179679 2.178455 8.572074 1.095667 7.464340 8.854719 7.787252 11.180413 4.353045 4.355141 5.802755 8.590591 2.511244 2.511080 7.489140 9.811222 0.000000 4.090086 8.384229 3.065565 2.833630 2.129596 4.564457 3.996165 4.820420 5.799164 5.142552 4.385903 6.212921 6.997254 6.599077 7.172622 6.336306 5.745854 1.103629 8.761771 4.183974 5.983491 5.293309 3.919854 6.696684 7.950076 7.246723 6.295608 8.225326 0.000000 3.191993 9.069058 2.941954 3.626079 2.135936 4.528231 4.731403 5.118615 5.510105 6.009774 4.895790 6.471979 6.786682 7.290953 7.198262 7.171216 6.272773 1.105743 9.253375 4.761985 5.476175 6.241561 4.189135 7.116605 7.618167 8.144789 6.680061 8.263954 1.813702 0.000000 4.641116 10.010310 3.643383 4.119185 2.056261 4.780742 5.452799 4.860473 5.996381 6.518982 5.963857 6.134564 7.066735 8.192316 7.126120 7.816201 7.365270 1.100001 10.425819 4.199870 6.274689 6.482141 5.464884 6.525587 8.025253 8.674024 7.924736 8.120301 1.811923 1.809818 0.000000 6.912191 2.489064 7.527995 6.695264 8.961984 8.348785 5.372894 9.324696 8.280659 5.425639 4.332477 10.157119 9.210659 3.097052 10.104106 4.450845 3.019486 9.121303 1.101251 9.593180 7.715113 6.454822 4.770238 10.996699 9.399395 4.954626 2.372349 10.909396 8.627327 8.906168 10.208827 0.000000 7.518404 2.489250 7.846914 6.679566 9.053871 8.831260 5.380258 9.642456 9.036285 5.439146 4.334803 10.573893 10.024696 3.104365 10.748739 4.462906 3.020584 9.028084 1.101267 9.713732 8.618959 6.469468 4.771443 11.307716 10.379092 4.967593 2.364826 11.596000 8.344218 8.918832 10.065844 1.813760 0.000000 8.558597 2.412343 8.944024 7.883101 10.313044 9.676784 6.499086 10.507515 9.663426 6.283745 5.601581 11.271445 10.490246 3.835085 11.262090 5.072851 4.194702 10.461221 1.100902 10.717208 9.204718 7.236494 6.163274 12.019487 10.688130 5.280537 3.684175 12.003120 9.850383 10.352038 11.522722 1.798174 1.797866 0.000000 0.4277783 0.1518777 0.1304850 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= 235 236 236 236 236 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 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 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= 12246 NPrTT= 59781 LenC2= 10301 LenP2D= 31061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1828.72658580306 -1828.81649153723 -0.089905734170 -1829.07703937033 -0.260547833102 -1829.07835778367 -0.001318413340 -1829.11423541202 -0.035877628352 -1829.11503560854 -0.000800196521 -1829.11515058243 -0.000114973895 -1829.11517373856 -0.000023156128 -1829.11517833713 -0.000004598571 -1829.11494222391 0.000236113223 -1829.11494256514 -0.000000341232 -1829.11494250691 0.000000058230 -1829.11494314952 -0.000000642604 -1829.11494317459 -0.000000025067 -1829.11494317550 -0.000000000912 -1829.11494317568 -0.000000000178 -1829.11494317572 -0.000000000046 -1829.11494317566 0.000000000063 -1829.11494318 18 1.823901584345e+03 -7.935437301301e+03 2.472325706398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.08371405e-02 5.35009671e-01 9.27093963e-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 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006349227 -0.043062655 -0.068504475 0.017203860 0.025926057 -0.033712302 -0.017918656 0.048623741 0.012097365 0.013415283 -0.003680346 0.024745666 -0.020869392 0.000112398 0.016273754 0.000214354 -0.012247182 0.001010003 0.010930942 0.000070405 0.008810230 -0.003576982 0.001445081 0.014883153 0.004005343 0.001055811 -0.013281650 -0.002181058 0.000795309 0.000712767 -0.000293167 -0.004747921 -0.000420904 -0.002985061 0.003778892 0.006831731 0.001403548 0.003189545 -0.008189036 -0.005287102 -0.003144195 0.004282886 -0.002603940 0.011990502 -0.000735360 -0.004062062 0.009175885 0.003424985 -0.000644751 -0.009468563 -0.002323021 -0.015158382 -0.007457600 0.016370030 0.016562044 -0.010353729 0.016205025 0.000775347 -0.002467798 -0.001763519 -0.000136630 -0.003516581 0.002542700 -0.002881124 0.001317889 0.002528173 -0.001581212 -0.001545499 0.000801574 -0.001657040 0.001936031 0.003602867 0.000652483 0.001786408 -0.003502571 0.002426766 0.000932174 -0.000665079 0.002159277 0.000089397 -0.001784921 -0.000855351 0.003484535 -0.000380503 0.003769181 -0.002596547 0.000120685 0.001223121 -0.001959673 -0.003428177 0.000776953 -0.007118361 0.001096763 -0.000167820 -0.005345356 -0.000387633 -0.001130461 0.001974817 0.004429339 0.002122461 0.001027129 -0.001690546 0.068504475 0.012471628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1829.14818119390 -1829.14820269789 -0.000021503989 -1829.14820189103 0.000000806861 -1829.14820292128 -0.000001030253 -1829.14820293894 -0.000000017662 -1829.14820294888 -0.000000009939 -1829.14820295021 -0.000000001332 -1829.14820295024 -0.000000000025 -1829.14820295019 0.000000000050 -1829.14820295 9 1.822402974019e+03 -7.797398161583e+03 2.404344766746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.51292 0.59974 0.55251 0.39584 0.42920 0.35060 1.13242 0.85933 0.94064 0.94351 0.99131 1.30782 1.10339 0.25927 0.50813 0.45059 1.13245 0.85935 0.94203 0.95509 1.16109 1.05369 1.17662 0.46103 0.30717 0.43017 1.17437 0.81402 0.74166 0.58356 0.82947 0.85389 0.92788 0.16624 0.00061 -0.09248 1.17444 0.81409 0.76907 0.32252 0.75249 0.93053 0.84790 -0.01922 -0.10697 0.16014 1.17441 0.81403 0.75776 0.55344 0.77544 0.89458 0.93349 0.16041 0.00812 0.19360 1.17442 0.81403 0.75712 0.55032 0.78374 0.89838 0.91883 0.21541 0.06733 0.12972 1.17439 0.81407 0.75488 0.53855 0.91695 0.90278 0.79523 0.08728 0.12926 0.23702 1.17439 0.81404 0.75418 0.53699 0.90148 0.92695 0.78677 0.06005 0.18424 0.21452 1.17442 0.81414 0.75647 0.52164 0.79303 0.89120 0.91918 0.22306 0.04658 0.07545 1.17442 0.81414 0.75756 0.51730 0.78569 0.88967 0.92806 0.17816 0.03567 0.12760 1.17445 0.81403 0.74358 0.66234 0.83621 0.91737 0.81299 0.01335 0.01491 0.22688 1.17445 0.81415 0.75950 0.53123 0.77908 0.91389 0.90056 0.20360 0.15859 -0.01431 1.17437 0.81413 0.75286 0.52111 0.89808 0.92126 0.79654 -0.02556 0.14931 0.19344 1.17435 0.81410 0.75009 0.52807 0.91215 0.90282 0.80770 -0.02233 0.02229 0.23929 1.17438 0.81438 0.75034 0.67016 0.97955 0.70519 0.93880 0.20132 0.06526 0.17370 1.17426 0.81437 0.72401 0.81736 0.91836 0.85082 0.92849 0.24192 0.16446 0.23081 0.51152 0.21055 0.50883 0.21222 0.51122 0.23984 0.51007 0.22946 0.51471 0.24786 0.51451 0.24757 0.51393 0.24395 0.51664 0.24420 0.51491 0.24927 0.51068 0.24266 0.50875 0.25388 0.51200 0.24807 0.50684 0.22607 0.50707 0.22790 0.50557 0.23255 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 P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.215917 0.203641 0.655752 -0.496402 -0.478678 0.000797 0.355008 -0.265272 -0.309285 -0.350415 -0.353600 -0.215183 -0.208265 -0.216106 -0.220739 -0.195545 -0.128541 -0.473082 -0.864870 0.277924 0.278955 0.248940 0.260468 0.237430 0.237919 0.242118 0.239162 0.235826 0.246654 0.237372 0.239928 0.267095 0.265037 0.261875 0.00000 -6.53481283e-02 3.87663427e-01 2.51860557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1661 0.9853 0.6402 1.1867 -122.0624 -118.2067 -134.0812 -15.4090 -9.7089 -5.2155 2.7210 6.5767 -9.2978 -15.4090 -9.7089 -5.2155 65.4736 -50.7832 -24.3908 -55.8621 -48.3088 -20.6232 -26.2847 -9.5043 12.0374 24.7682 -7496.2733 -2239.9835 -979.1044 -119.2254 -353.1470 97.2090 3.3524 -86.4529 37.5727 -1548.1127 -1487.8814 -517.7806 20.2094 -40.6963 39.2550 0 -1829.148203 7.397E-9 1.464E-5 2.0230296,4.8896279,-6.9126575,-11.4562501,-7.2183255,-3.8776163 C01 [X(C14H15O2P1S2)] -0.0653481 0.3876634 0.2518606 @ -0.000021510 0.000041238 0.000044544 0.000007361 0.000001989 0.000001947 0.000007799 -0.000040545 -0.000101429 0.000013959 0.000009079 0.000010063 0.000002534 -0.000001576 0.000028761 -0.000011966 -0.000004132 0.000008498 0.000019193 -0.000022971 -0.000004374 -0.000008020 0.000008836 0.000003165 0.000013349 0.000011010 0.000000208 -0.000002563 0.000005898 0.000008928 -0.000017216 0.000008497 0.000005502 0.000003717 0.000000813 0.000003049 0.000000933 0.000004944 0.000003558 -0.000000303 -0.000003349 -0.000003922 0.000003973 0.000007524 0.000005813 -0.000006055 -0.000010883 0.000006479 0.000006223 -0.000010337 -0.000012064 -0.000012307 0.000009070 -0.000004215 0.000010725 -0.000012889 0.000003646 0.000000526 -0.000004382 -0.000001864 0.000000541 0.000006340 0.000000361 0.000002166 -0.000003225 0.000003149 -0.000002862 -0.000001378 -0.000003153 0.000001676 0.000000871 0.000006433 0.000004069 0.000008197 0.000004666 -0.000000813 -0.000002238 0.000008064 -0.000002478 0.000001679 0.000002439 0.000003674 0.000005938 0.000008214 -0.000005874 0.000000893 -0.000005604 0.000002568 -0.000004460 -0.000010456 -0.000006714 -0.000006407 -0.000015803 -0.000005138 0.000004070 -0.000003596 -0.000001289 -0.000004497 -0.000000272 0.000000122 -0.000003616 -0.000000735 295.2523609999998 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000198609 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.2523609999998 0 1 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2156.inp" -scrdir="/scratch/" chk=000198609-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 000198609 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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| 0.000210 0.000064 0.112558 0.029572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.300973e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.5022018381 244 552 244 81 81 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 0 295.2523609999998 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.327024 0.000000 2.066372 7.256695 0.000000 3.261260 6.071088 1.794954 0.000000 3.266259 8.619602 1.729082 2.606878 0.000000 3.352186 7.747623 1.843265 2.912163 2.744684 0.000000 3.679263 4.656693 2.817209 1.417778 3.979632 3.706080 0.000000 4.643196 8.415173 2.825413 3.431759 3.033836 1.416101 4.356743 0.000000 3.567427 7.814192 2.816206 3.956039 3.986488 1.413108 4.394208 2.465319 0.000000 4.810748 4.104941 3.767258 2.432685 4.926168 4.046379 1.414635 4.450547 4.582297 0.000000 3.646716 4.179178 3.544388 2.462207 4.736969 4.748028 1.411578 5.599897 5.261560 2.454310 0.000000 5.778709 9.094749 4.137674 4.723679 4.392048 2.437061 5.465465 1.411641 2.834473 5.282045 6.739554 0.000000 4.962190 8.541437 4.132944 5.115209 5.095833 2.437288 5.494012 2.836960 1.412518 5.390663 6.461530 2.452962 0.000000 5.691592 1.834451 5.462055 4.240676 6.787762 6.067589 2.824830 6.752629 6.295941 2.453351 2.452950 7.568220 7.163187 0.000000 5.910590 9.151646 4.654687 5.430434 5.259799 2.811544 5.954188 2.451042 2.449317 5.700813 7.113387 1.415587 1.414211 7.752887 0.000000 5.704677 2.774024 5.009928 3.722333 6.270556 5.280728 2.440346 5.751381 5.581729 1.408141 2.828867 6.448026 6.295005 1.420418 6.694865 0.000000 4.765727 2.877392 4.846544 3.745210 6.126764 5.835327 2.441145 6.680523 6.149199 2.828760 1.412682 7.686279 7.229831 1.415077 7.929589 2.449957 0.000000 3.689232 8.981826 2.750200 3.178951 1.479944 4.160852 4.456518 4.478513 5.341294 5.606243 4.895678 5.843581 6.527257 7.166544 6.738935 6.862761 6.301241 0.000000 7.509083 1.875459 7.874761 6.817230 9.225987 8.675714 5.448242 9.523670 8.723184 5.341006 4.506923 10.348224 9.617827 2.893380 10.390387 4.227819 3.104860 9.362221 0.000000 4.953652 8.622035 2.948803 3.238673 2.635510 2.180311 4.352015 1.094090 3.452164 4.535584 5.621149 2.185433 3.930927 6.907545 3.447923 5.908054 6.778583 3.941128 9.710804 0.000000 2.989241 7.553579 2.930029 4.157627 4.327568 2.176363 4.412848 3.452643 1.096111 4.756757 5.005878 3.930436 2.189104 6.094019 3.449036 5.608861 5.818792 5.518235 8.273090 4.348263 0.000000 5.242665 4.955835 3.844013 2.643961 4.823228 3.706935 2.173015 3.795716 4.327132 1.094646 3.440091 4.479025 4.932780 3.451033 4.999527 2.182662 3.923305 5.685655 6.341314 3.864838 4.745098 0.000000 3.172519 5.060379 3.449936 2.697126 4.480730 4.962450 2.172066 5.900922 5.520994 3.441365 1.093772 7.141818 6.832498 3.447688 7.544799 3.922564 2.183993 4.383198 5.065147 5.869556 5.171083 4.335789 0.000000 6.759385 9.771494 4.998684 5.406117 4.991050 3.430942 6.189099 2.173316 3.929645 5.910049 7.525498 1.095186 3.445200 8.274988 2.181439 7.069656 8.465729 6.374079 11.111458 2.515897 5.025588 4.993564 7.955285 0.000000 5.488187 8.837852 4.990427 6.002725 6.061931 3.430353 6.230947 3.931989 2.174278 6.078342 7.076880 3.445800 1.095029 7.605146 2.180894 6.817139 7.716345 7.457825 9.875575 5.025946 2.520049 5.698826 7.455296 4.350745 0.000000 6.655931 2.868906 5.851691 4.599631 7.080267 5.851657 3.432468 6.165932 6.066210 2.170110 3.924594 6.660481 6.565247 2.185754 6.846080 1.095735 3.444298 7.766882 4.610832 6.360145 6.184358 2.512037 5.018279 7.188027 7.027302 0.000000 5.162122 3.063265 5.586529 4.620100 6.836837 6.710653 3.424346 7.640552 6.962257 3.922562 2.162087 8.677684 8.088314 2.189655 8.877210 3.449810 1.093968 6.852139 2.595464 7.739672 6.508115 5.017011 2.495814 9.489224 8.512569 4.360727 0.000000 6.960638 9.864097 5.750345 6.477821 6.307850 3.907210 6.942954 3.442100 3.440945 6.563186 8.113187 2.179679 2.178455 8.572075 1.095667 7.464340 8.854719 7.787252 11.180414 4.353044 4.355141 5.802756 8.590591 2.511243 2.511080 7.489141 9.811223 0.000000 4.090086 8.384229 3.065565 2.833631 2.129596 4.564456 3.996166 4.820420 5.799164 5.142552 4.385903 6.212921 6.997254 6.599077 7.172623 6.336306 5.745854 1.103628 8.761771 4.183975 5.983491 5.293310 3.919854 6.696684 7.950076 7.246723 6.295609 8.225325 0.000000 3.191994 9.069058 2.941954 3.626078 2.135936 4.528231 4.731403 5.118616 5.510105 6.009774 4.895789 6.471979 6.786682 7.290952 7.198262 7.171216 6.272772 1.105743 9.253375 4.761986 5.476175 6.241562 4.189135 7.116605 7.618167 8.144789 6.680060 8.263954 1.813702 0.000000 4.641116 10.010311 3.643383 4.119185 2.056261 4.780742 5.452799 4.860473 5.996381 6.518981 5.963857 6.134564 7.066735 8.192316 7.126120 7.816201 7.365270 1.100001 10.425820 4.199870 6.274690 6.482142 5.464884 6.525587 8.025253 8.674024 7.924736 8.120301 1.811923 1.809818 0.000000 6.912191 2.489064 7.527995 6.695264 8.961985 8.348785 5.372894 9.324696 8.280660 5.425639 4.332478 10.157120 9.210660 3.097052 10.104107 4.450846 3.019486 9.121304 1.101251 9.593181 7.715113 6.454822 4.770239 10.996699 9.399395 4.954625 2.372350 10.909396 8.627328 8.906168 10.208827 0.000000 7.518404 2.489250 7.846914 6.679565 9.053871 8.831260 5.380259 9.642456 9.036285 5.439146 4.334803 10.573894 10.024697 3.104365 10.748740 4.462906 3.020585 9.028084 1.101267 9.713732 8.618959 6.469469 4.771443 11.307716 10.379093 4.967593 2.364827 11.596000 8.344219 8.918832 10.065845 1.813760 0.000000 8.558597 2.412344 8.944024 7.883101 10.313045 9.676784 6.499086 10.507515 9.663426 6.283745 5.601581 11.271445 10.490246 3.835085 11.262090 5.072852 4.194703 10.461221 1.100902 10.717209 9.204718 7.236494 6.163274 12.019487 10.688130 5.280537 3.684175 12.003120 9.850384 10.352038 11.522723 1.798174 1.797866 0.000000 C14H15O2PS2 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 0 295.2523609999998 AuxInfo=1/0/N:18,19,15,12,13,8,9,10,11,16,17,7,6,14,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:34S1SP4OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s6;s7;s7;s8;s9;s2;s12s13;s10s14;s11s14;s5;s2;s8;s9;s10;s11;s12;s13;s16;s17;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4277783 0.1518777 0.1304850 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= 12246 NPrTT= 59781 LenC2= 10301 LenP2D= 31061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1828.73910529136 -1828.78147229811 -0.042367006751 -1829.09863489317 -0.317162595067 -1829.09093299580 0.007701897370 -1829.14076017902 -0.049827183220 -1829.14686631788 -0.006106138860 -1829.14762650263 -0.000760184748 -1829.14769983833 -0.000073335696 -1829.14771903396 -0.000019195629 -1829.14812213684 -0.000403102879 -1829.14812245954 -0.000000322704 -1829.14812355745 -0.000001097904 -1829.14812436400 -0.000000806558 -1829.14812446531 -0.000000101310 -1829.14812448126 -0.000000015946 -1829.14812448269 -0.000000001428 -1829.14812448279 -0.000000000105 -1829.14812448290 -0.000000000111 -1829.14812448294 -0.000000000036 -1829.14812448 19 1.822403333688e+03 -7.797399017853e+03 2.404345357844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084193. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.22D+02 9.78D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.21D+02 1.83D+00. 102 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.70D-01 9.25D-02. 102 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 5.99D-04 2.88D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.85D-07 7.38D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.34D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.43D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.076 12.035 219.472 -27.798 -15.743 172.643 441.931 22.045 422.085 -91.475 -66.098 398.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2636.900S Fri Nov 3 11:48:17 2017 -88.09108 -88.05738 -76.48454 -18.79700 -18.79267 -9.96337 -9.94963 -9.94356 -9.94119 -9.92994 -9.92971 -9.92804 -9.92682 -9.92612 -9.92568 -9.91323 -9.91302 -9.91169 -9.91044 -7.69217 -7.65809 -6.45565 -5.71569 -5.71031 -5.70117 -5.68411 -5.67131 -5.67028 -4.67277 -4.67227 -4.66979 -0.96268 -0.93414 -0.79925 -0.78602 -0.72992 -0.71769 -0.69597 -0.68425 -0.67598 -0.66068 -0.63393 -0.59608 -0.57392 -0.56528 -0.55942 -0.53950 -0.51625 -0.48870 -0.46590 -0.44043 -0.43078 -0.42687 -0.42208 -0.41029 -0.40532 -0.40442 -0.39535 -0.39170 -0.39010 -0.38329 -0.37664 -0.36542 -0.35985 -0.34668 -0.33640 -0.32576 -0.32261 -0.31985 -0.31378 -0.29299 -0.28474 -0.26599 -0.25928 -0.24914 -0.24552 -0.23869 -0.23302 -0.21265 -0.20786 -0.18147 -0.08301 -0.06180 -0.05636 -0.04239 -0.02855 -0.01123 0.00111 0.00813 0.02760 0.04454 0.08136 0.08467 0.08919 0.09963 0.10682 0.11344 0.11820 0.12187 0.12990 0.13817 0.14409 0.14771 0.15096 0.15414 0.15725 0.16029 0.17395 0.17791 0.19116 0.19455 0.20438 0.20925 0.22099 0.23891 0.24197 0.24743 0.24891 0.25187 0.25779 0.26301 0.26478 0.28100 0.30108 0.30487 0.31256 0.31889 0.32517 0.33054 0.33115 0.33773 0.34144 0.35297 0.35845 0.36324 0.36709 0.37598 0.38135 0.38799 0.39320 0.39381 0.39639 0.40202 0.40827 0.41304 0.41863 0.42607 0.43319 0.43632 0.44595 0.45299 0.47266 0.48338 0.48755 0.49793 0.50835 0.52267 0.53499 0.57381 0.57650 0.59394 0.59951 0.60154 0.60607 0.61265 0.61935 0.62906 0.63895 0.64984 0.65445 0.68158 0.69588 0.71228 0.72422 0.75244 0.76648 0.78073 0.79768 0.81585 0.84913 0.86764 0.88704 0.89091 0.89269 0.90162 0.92714 0.94480 0.94888 0.96526 0.98430 0.99039 1.00167 1.01539 1.02170 1.04669 1.05367 1.05982 1.07573 1.08168 1.10661 1.12453 1.12647 1.13410 1.16182 1.19148 1.24590 1.29327 1.31486 1.34945 1.45758 1.46963 1.58075 1.73371 4.64886 4.70411 4.76450 5.12332 5.14188 5.15215 5.16621 5.22958 5.23371 6.33623 7.32957 7.43223 22.27023 22.29946 22.49488 22.51970 22.52637 22.53742 22.54499 22.56920 22.62001 22.62910 22.65806 22.69466 22.75415 22.77334 41.46301 41.55271 166.71952 191.52579 191.68490 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 P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.215800 0.203746 0.655347 -0.496295 -0.478630 0.000916 0.355012 -0.265306 -0.309211 -0.350401 -0.353605 -0.215173 -0.208267 -0.216289 -0.220718 -0.195474 -0.128508 -0.472968 -0.864947 0.277905 0.278875 0.248931 0.260490 0.237424 0.237920 0.242089 0.239177 0.235817 0.246636 0.237338 0.239916 0.267108 0.265060 0.261885 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 S S P O O C C C C C C C C C C C C C C -0.215800 0.203746 0.655347 -0.496295 -0.478630 0.000916 0.355012 0.012600 -0.030336 -0.101470 -0.093115 0.022251 0.029653 -0.216289 0.015099 0.046614 0.110669 0.250922 -0.070895 0.00000 8.99308482e-02 3.49153704e-01 -2.96520380e-01 2.78076183e+02 1.20347488e+01 2.19472074e+02 -2.77983104e+01 -1.57428153e+01 1.72643120e+02 -13.4846 -7.0002 -0.0028 -0.0024 -0.0022 7.1308 10.2645 19.6923 24.3976 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 7.3339 19.2315 24.2255 37.1588 53.5631 61.8780 81.2278 99.6049 111.1142 119.6431 150.9714 153.2799 199.4252 224.3813 226.1874 257.6296 282.2445 292.0176 307.1585 341.5361 391.8162 396.1999 408.5455 413.0726 426.8923 472.9028 505.5929 539.4042 576.9888 608.9178 625.8520 653.2639 678.5480 688.2516 695.2062 703.5798 709.6531 762.7016 815.1474 820.5477 830.0374 858.9089 936.9081 938.7114 958.4554 967.3970 971.0564 984.2624 986.1564 987.9866 1002.6718 1004.6016 1019.9494 1072.9127 1079.3329 1088.0110 1112.2925 1112.5604 1133.4637 1160.5790 1175.8841 1189.3703 1200.2105 1292.9338 1311.9849 1347.4977 1355.9409 1382.3000 1403.4049 1418.7237 1427.9322 1454.8620 1455.6235 1462.3446 1463.7380 1472.0696 1473.2881 1573.2280 1586.5897 1593.8074 1595.5932 2983.7997 3006.8219 3088.1673 3123.5420 3129.6921 3131.5941 3133.9239 3136.3621 3138.3459 3150.7873 3153.2170 3164.1219 3165.7855 3174.2293 3176.3624 5.7910 3.9637 3.6749 4.4839 4.2668 4.0238 5.6031 4.0693 1.1988 5.2848 5.6109 4.9962 4.3721 2.2738 2.0729 3.4185 5.6216 6.6566 5.6917 7.2791 6.0399 2.8653 7.5842 3.0005 6.9486 3.8164 4.0732 5.2546 9.6173 6.5047 7.2496 8.2577 7.8144 10.7328 2.0869 7.2298 3.8187 1.5715 1.7662 2.8812 1.5411 1.2449 1.3646 1.3528 1.3519 1.1809 10.5887 1.3869 5.9260 1.4461 2.7345 1.3264 2.9365 3.2798 1.6362 2.7240 1.2731 1.3100 1.3117 1.9286 1.0556 1.1293 1.6409 1.2521 1.3115 1.3370 3.1592 8.9958 3.7719 1.1249 2.1158 1.0522 1.0510 1.1829 2.0260 1.2925 1.3830 7.4197 6.0689 5.8726 6.2418 1.0301 1.0291 1.1042 1.1062 1.1036 1.0860 1.1019 1.0889 1.0895 1.0927 1.0876 1.0968 1.0961 1.1002 1.0964 0.0002 0.0009 0.0013 0.0036 0.0072 0.0091 0.0218 0.0238 0.0087 0.0446 0.0753 0.0692 0.1024 0.0674 0.0625 0.1337 0.2639 0.3344 0.3164 0.5003 0.5463 0.2650 0.7458 0.3016 0.7461 0.5029 0.6135 0.9008 1.8864 1.4210 1.6731 2.0763 2.1199 2.9954 0.5943 2.1086 1.1331 0.5386 0.6914 1.1429 0.6256 0.5411 0.7057 0.7023 0.7317 0.6511 5.8827 0.7916 3.3955 0.8317 1.6197 0.7887 1.7999 2.2245 1.1230 1.8999 0.9280 0.9553 0.9929 1.5305 0.8600 0.9413 1.3926 1.2333 1.3301 1.4304 3.4222 10.1273 4.3770 1.3340 2.5418 1.3122 1.3120 1.4904 2.5575 1.6502 1.7686 10.8198 9.0010 8.7893 9.3628 5.4033 5.4819 6.2044 6.3590 6.3689 6.2750 6.3762 6.3109 6.3221 6.3913 6.3712 6.4697 6.4724 6.5313 6.5176 0.4391 0.2645 1.8161 1.7420 1.3641 2.9671 1.2597 1.3294 0.1761 1.2480 2.8755 5.6195 3.2290 1.9762 2.1819 6.0172 3.3297 4.4860 1.0663 12.0999 2.1610 0.2579 3.5965 0.9811 20.6096 12.3371 84.0441 22.6344 76.9228 1.7529 1.0388 97.7558 27.0071 87.5698 69.3115 24.3194 2.3780 28.3292 21.8458 40.6187 68.5783 0.1558 0.4758 1.2517 1.3093 7.5218 197.9343 0.0503 6.9061 16.8066 20.3815 0.0499 2.2337 40.4243 5.9260 34.7789 2.4623 5.9681 0.5208 68.0162 0.0647 8.4715 74.7448 0.6186 4.6520 0.1400 5.9785 1.0835 2.3078 3.7162 21.5966 15.2532 13.1359 118.9501 10.0053 85.8489 31.1268 2.6677 0.4175 0.9905 6.2735 50.7794 26.2973 21.9034 17.7821 18.1065 0.5290 9.4444 6.5565 2.2528 11.7531 8.5399 17.7787 7.1005 18.9495 2.4574 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.10 0.02 -0.09 -0.11 -0.01 -0.01 0.06 0.01 0.00 0.12 0.01 -0.06 -0.01 0.02 0.08 0.01 0.00 -0.02 0.07 0.01 0.03 0.00 -0.03 0.20 -0.01 0.03 -0.06 0.07 0.05 0.00 0.01 -0.03 0.11 -0.03 -0.04 0.28 -0.05 0.02 -0.06 -0.04 0.00 0.24 -0.06 -0.01 -0.08 0.02 0.04 -0.02 -0.04 -0.04 -0.14 0.02 0.01 -0.06 -0.18 -0.09 -0.07 0.02 -0.05 0.24 -0.01 0.05 -0.07 0.11 0.08 0.03 0.01 -0.06 0.07 -0.04 -0.06 0.38 -0.07 0.04 -0.11 0.02 0.07 -0.01 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