Gaussian 09 GINC-KIMIK2079 CBGUSER 000288325 EM64L-G09RevD.01 14-Apr-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 208.1325999999999 0 1 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28255.inp" -scrdir="/scratch/" chk=000288325.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 000288325 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 6 6 4 9 10 5 11 14 8 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 16 27 28 1.2214 1.2204 1.3286 1.5015 1.5019 1.2808 1.4335 1.483 1.5407 1.537 1.1035 1.1053 1.5368 1.1033 1.1054 1.1119 1.1103 1.1129 1.1092 1.4059 1.4136 1.4 1.0963 1.3943 1.0925 1.4008 1.3985 1.091 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 4 1 1 2 8 8 8 9 9 17 7 7 7 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 5 5 12 11 11 14 11 11 15 6 6 12 13 13 16 14 14 15 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 5 11 2 14 14 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 12 16 16 16 27 27 15 28 28 125.5054 115.7398 110.9929 117.93 116.8857 124.5512 117.5752 117.8736 106.8738 111.1764 110.593 111.2488 110.6408 106.3641 106.4097 111.3882 110.623 111.2964 110.788 106.4039 106.0031 111.1518 108.1186 112.1804 112.5225 106.8544 105.5198 107.2201 112.2117 111.8379 112.684 107.2993 125.06 114.8521 120.0315 118.6461 121.0883 120.2656 120.003 119.353 120.6438 119.0051 119.133 121.8618 120.63 119.817 119.553 118.8274 120.0987 121.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 4 4 1 1 2 2 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 25 25 11 11 26 26 6 6 12 12 13 13 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 7 21 22 7 21 22 8 23 24 8 23 24 11 12 13 12 16 12 16 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 6 16 6 16 16 27 16 27 15 28 15 28 14 28 14 28 14.0517 160.4103 147.6948 25.5486 -91.433 0.0049 -122.1413 120.8771 -138.6965 101.9469 -15.6229 12.419 -106.9377 135.4926 169.2705 -21.7068 161.0406 -179.654 0.3388 0.4005 -179.6067 20.1217 141.5855 -100.2857 141.6996 -96.8365 21.2923 -100.3746 21.0893 139.218 -12.4817 109.0059 -130.4618 -134.014 -12.5264 108.0059 107.984 -130.5284 -9.9961 -19.7947 96.4549 -142.5668 -141.3171 -25.0675 95.9107 100.5062 -143.2442 -22.266 -177.2271 2.7584 -0.1067 179.8787 177.5558 -2.2876 0.1532 -179.6901 -179.9865 0.0209 0.0279 -179.9647 -0.1124 179.9672 179.7289 -0.1915 -179.9728 -0.045 0.0198 179.9476 0.0264 -179.9007 179.9469 0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6311 LenP2D= 20900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.90D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00360 0.00548 0.00594 0.01154 0.01650 0.01877 0.01975 0.02042 0.02051 0.02077 0.02094 0.02115 0.02138 0.02421 0.02564 0.02881 0.04690 0.04807 0.05079 0.05336 0.05695 0.06032 0.06196 0.06809 0.06939 0.07551 0.08001 0.08278 0.08560 0.09557 0.09722 0.10988 0.15932 0.15983 0.16001 0.16005 0.20872 0.21683 0.21987 0.22135 0.23370 0.24357 0.24743 0.25000 0.25003 0.25777 0.26867 0.27106 0.27168 0.27777 0.30776 0.31635 0.31960 0.32398 0.32503 0.32712 0.32966 0.33099 0.33297 0.33305 0.33519 0.34104 0.34330 0.34521 0.34700 0.36917 0.40802 0.41368 0.42151 0.44472 0.45119 0.45887 0.46767 0.60611 0.69762 0.84708 0.95007 RFO step: Lambda=-2.42015505D-07. 1 2 3 0.00130043 0.00000104 0.00000000 0.00000162 0.00000149 0.00000149 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 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 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 2.44192 2.44009 2.52961 2.81262 2.79932 2.50761 2.70025 2.81160 2.94071 2.92648 2.08308 2.08860 2.92221 2.08294 2.08829 2.09270 2.08661 2.09375 2.08285 2.68757 2.68848 2.65675 2.06420 2.66637 2.06895 2.67285 2.66477 2.06887 2.06435 2.19926 2.09669 1.98720 1.97737 1.96566 2.16001 2.05950 2.06367 1.82202 1.96327 1.92189 1.95357 1.92022 1.88290 1.80831 1.96681 1.92417 1.95641 1.92024 1.88745 1.79277 1.90771 1.91998 1.97775 1.99634 1.86776 1.78682 1.92477 1.92255 1.94614 1.99045 1.89144 2.18606 2.01824 2.07888 2.06951 2.11095 2.10272 2.10971 2.05879 2.11468 2.06623 2.06835 2.14860 2.10523 2.08942 2.08854 2.05443 2.09134 2.13742 0.00891 3.14130 -3.04313 1.13524 -0.91073 0.10717 -1.99764 2.23958 -2.84964 1.36070 -0.72626 0.28380 -1.78904 2.40719 -3.13220 0.02615 -3.11940 3.13923 -0.00115 -0.00137 3.14143 0.63549 2.75393 -1.41867 2.75732 -1.40742 0.70316 -1.42507 0.69337 2.80396 -0.45364 1.60226 -2.53351 -2.58187 -0.52597 1.62145 1.60805 -2.61923 -0.47181 -0.55243 1.50528 -2.62864 -2.67784 -0.62014 1.52913 1.50447 -2.72101 -0.57174 3.13752 -0.00238 0.00002 -3.13989 -3.13868 0.00271 -0.00079 3.14061 -3.13966 0.00066 0.00025 3.14058 0.00092 -3.14097 -3.14048 0.00082 3.13977 -0.00146 -0.00055 3.14140 -0.00025 3.14098 -3.14155 -0.00032 0.00006 0.00006 0.00007 -0.00006 -0.00004 0.00009 -0.00006 0.00003 0.00000 0.00003 0.00003 -0.00004 0.00008 0.00002 -0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00015 -0.00004 -0.00011 0.00005 0.00007 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00011 -0.00009 0.00010 0.00000 -0.00019 0.00002 0.00010 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00007 0.00008 -0.00004 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00012 -0.00009 0.00008 0.00002 -0.00008 0.00004 0.00004 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00002 -0.00014 0.00004 -0.00003 0.00010 -0.00005 0.00007 0.00009 0.00003 0.00009 0.00023 -0.00027 -0.00015 -0.00002 -0.00001 0.00005 -0.00021 0.00021 -0.00003 0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00002 0.00026 0.00028 -0.00114 -0.00147 -0.00136 -0.00117 -0.00150 -0.00138 0.00115 0.00141 0.00141 0.00117 0.00143 0.00144 0.00051 0.00008 0.00008 0.00008 0.00009 -0.00011 -0.00010 -0.00006 0.00000 0.00009 -0.00008 -0.00003 0.00007 -0.00011 -0.00006 0.00003 0.00066 0.00086 0.00063 0.00071 0.00091 0.00068 0.00073 0.00093 0.00070 -0.00065 -0.00077 -0.00081 -0.00066 -0.00078 -0.00082 -0.00078 -0.00090 -0.00094 0.00008 0.00004 0.00007 0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00013 0.00013 0.00019 -0.00014 -0.00011 0.00007 -0.00018 0.00023 0.00004 0.00005 0.00009 -0.00012 0.00035 0.00007 -0.00013 -0.00003 0.00000 -0.00008 0.00001 0.00009 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00009 0.00002 0.00001 -0.00006 0.00007 -0.00011 0.00003 0.00034 -0.00029 -0.00039 0.00016 0.00024 -0.00005 -0.00002 -0.00005 0.00008 0.00003 -0.00001 0.00008 -0.00019 -0.00006 0.00026 -0.00018 0.00007 0.00016 0.00010 0.00011 -0.00030 -0.00009 0.00004 0.00010 -0.00006 0.00026 0.00002 -0.00036 0.00005 0.00003 -0.00007 0.00004 -0.00013 0.00001 0.00012 0.00007 -0.00002 -0.00005 0.00001 -0.00013 0.00011 -0.00005 -0.00005 0.00009 -0.00004 -0.00002 0.00006 -0.00127 -0.00181 -0.00002 0.00020 0.00003 0.00050 0.00071 0.00054 -0.00024 -0.00029 -0.00048 -0.00072 -0.00076 -0.00095 0.00013 0.00026 -0.00033 0.00009 0.00005 -0.00052 -0.00056 -0.00040 -0.00014 -0.00021 -0.00034 -0.00008 -0.00015 -0.00039 -0.00013 -0.00020 -0.00008 -0.00001 -0.00027 -0.00008 0.00000 -0.00027 -0.00014 -0.00007 -0.00033 0.00061 0.00060 0.00041 0.00065 0.00064 0.00045 0.00050 0.00050 0.00031 -0.00018 -0.00037 0.00043 0.00024 0.00020 0.00020 -0.00035 -0.00035 -0.00026 -0.00021 -0.00006 -0.00002 0.00003 0.00012 0.00003 0.00012 -0.00006 0.00009 -0.00010 0.00005 0.00020 0.00004 0.00010 -0.00005 0.00017 0.00017 0.00012 -0.00025 -0.00020 0.00017 -0.00017 0.00004 0.00006 0.00015 0.00009 -0.00014 0.00032 0.00006 -0.00014 -0.00007 0.00007 -0.00001 -0.00002 0.00007 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00014 -0.00001 0.00000 -0.00006 0.00004 0.00000 -0.00005 0.00042 -0.00027 -0.00047 0.00019 0.00027 -0.00002 -0.00006 0.00000 0.00007 0.00005 -0.00003 -0.00006 -0.00015 -0.00009 0.00036 -0.00023 0.00014 0.00026 0.00013 0.00019 -0.00007 -0.00035 -0.00011 0.00009 -0.00007 0.00031 -0.00020 -0.00015 0.00003 0.00010 -0.00012 0.00002 -0.00009 0.00002 0.00007 0.00008 -0.00002 -0.00006 0.00005 -0.00010 0.00005 -0.00005 -0.00007 0.00012 -0.00001 -0.00008 0.00008 -0.00102 -0.00153 -0.00116 -0.00127 -0.00133 -0.00067 -0.00079 -0.00084 0.00091 0.00112 0.00094 0.00046 0.00067 0.00048 0.00065 0.00034 -0.00025 0.00017 0.00014 -0.00063 -0.00066 -0.00046 -0.00014 -0.00012 -0.00042 -0.00010 -0.00009 -0.00050 -0.00019 -0.00017 0.00058 0.00086 0.00036 0.00064 0.00091 0.00041 0.00059 0.00086 0.00037 -0.00004 -0.00017 -0.00040 -0.00002 -0.00014 -0.00037 -0.00028 -0.00040 -0.00064 -0.00010 -0.00033 0.00051 0.00028 0.00015 0.00016 -0.00040 -0.00039 -0.00030 -0.00027 -0.00007 -0.00004 0.00003 0.00013 0.00002 0.00012 -0.00006 0.00010 -0.00010 0.00006 0.00021 0.00005 0.00011 -0.00005 2.44208 2.44025 2.52973 2.81236 2.79912 2.50778 2.70008 2.81164 2.94077 2.92663 2.08317 2.08845 2.92253 2.08300 2.08815 2.09263 2.08668 2.09375 2.08282 2.68764 2.68845 2.65678 2.06416 2.66635 2.06893 2.67299 2.66476 2.06888 2.06429 2.19931 2.09669 1.98715 1.97779 1.96539 2.15954 2.05970 2.06395 1.82200 1.96320 1.92188 1.95364 1.92027 1.88287 1.80826 1.96666 1.92408 1.95677 1.92001 1.88759 1.79303 1.90784 1.92017 1.97768 1.99598 1.86765 1.78691 1.92469 1.92286 1.94594 1.99031 1.89147 2.18616 2.01812 2.07890 2.06942 2.11097 2.10279 2.10980 2.05877 2.11461 2.06628 2.06825 2.14865 2.10518 2.08935 2.08866 2.05442 2.09126 2.13750 0.00790 3.13976 -3.04429 1.13397 -0.91206 0.10650 -1.99843 2.23873 -2.84873 1.36183 -0.72532 0.28426 -1.78837 2.40767 -3.13155 0.02649 -3.11965 3.13940 -0.00102 -0.00199 3.14077 0.63503 2.75379 -1.41879 2.75690 -1.40753 0.70307 -1.42557 0.69319 2.80379 -0.45306 1.60312 -2.53315 -2.58123 -0.52506 1.62186 1.60864 -2.61836 -0.47145 -0.55247 1.50511 -2.62904 -2.67786 -0.62028 1.52876 1.50419 -2.72142 -0.57238 3.13742 -0.00271 0.00052 -3.13961 -3.13854 0.00288 -0.00119 3.14022 -3.13996 0.00040 0.00018 3.14054 0.00095 -3.14084 -3.14046 0.00094 3.13971 -0.00137 -0.00065 3.14146 -0.00004 3.14103 -3.14143 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000028 0.005115 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.292879e-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 1 2 3 3 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 6 6 4 9 10 5 11 14 8 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 16 27 28 1.2922 1.2912 1.3386 1.4884 1.4813 1.327 1.4289 1.4878 1.5562 1.5486 1.1023 1.1052 1.5464 1.1022 1.1051 1.1074 1.1042 1.108 1.1022 1.4222 1.4227 1.4059 1.0923 1.411 1.0948 1.4144 1.4101 1.0948 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 4 4 9 3 4 1 1 2 8 8 8 9 9 17 7 7 7 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 5 5 12 11 11 14 11 11 15 6 6 12 13 13 16 14 14 15 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 5 11 2 14 14 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 12 16 16 16 27 27 15 28 28 126.0085 120.1313 113.8584 113.2947 112.6241 123.7594 118.0008 118.2397 104.3942 112.487 110.1159 111.9311 110.0206 107.8824 103.6088 112.6901 110.2468 112.0943 110.0215 108.1427 102.7182 109.3037 110.0066 113.3166 114.3817 107.0147 102.3772 110.2809 110.1541 111.5057 114.0446 108.3715 125.2518 115.6368 119.1111 118.5743 120.9485 120.4771 120.8776 117.9602 121.1622 118.3864 118.5077 123.1059 120.6209 119.7148 119.6643 117.7102 119.8248 122.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 4 4 1 1 2 2 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 25 25 11 11 26 26 6 6 12 12 13 13 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 7 21 22 7 21 22 8 23 24 8 23 24 11 12 13 12 16 12 16 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 6 16 6 16 16 27 16 27 15 28 15 28 14 28 14 0.5107 179.983 -174.3588 65.0445 -52.1808 6.1403 -114.4564 128.3182 -163.2726 77.9625 -41.6116 16.2606 -102.5043 137.9216 -179.4617 1.4985 -178.7284 179.8646 -0.0661 -0.0784 179.9909 36.4109 157.7888 -81.2836 157.9827 -80.6395 40.2881 -81.6504 39.7274 160.655 -25.9918 91.8028 -145.1596 -147.9303 -30.1356 92.902 92.1347 -150.0706 -27.033 -31.6516 86.246 -150.6098 -153.4289 -35.5312 87.613 86.1998 -155.9026 -32.7584 179.7669 -0.1365 0.001 -179.9023 -179.8334 0.1555 -0.0455 179.9434 -179.8894 0.038 0.0145 179.9418 0.0526 -179.9644 -179.936 0.0471 179.8958 -0.0839 -0.0315 179.9889 -0.0143 179.9648 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161397 0.000000 7.645618 6.210274 0.000000 6.376897 5.060910 1.328611 0.000000 6.053785 5.137548 2.235998 1.280779 0.000000 1.221361 1.220356 6.469104 5.219198 5.002532 0.000000 10.021165 8.632296 2.426779 3.650586 4.208053 8.863372 0.000000 9.763608 8.200513 2.419217 3.533850 4.452445 8.577975 1.540708 0.000000 8.738319 7.491959 1.501503 2.517327 2.816762 7.611842 1.536974 2.472000 0.000000 8.384676 6.726006 1.501876 2.398748 3.557469 7.180561 2.464429 1.536818 2.475058 0.000000 4.728989 4.140436 3.531484 2.314298 1.433534 3.769023 5.629909 5.752181 4.248482 4.706087 0.000000 3.572064 2.736227 4.136940 2.853164 2.519290 2.484438 6.470489 6.345703 5.172238 5.063831 1.405858 0.000000 4.949812 4.959534 4.631697 3.537963 2.399277 4.267423 6.429831 6.740583 5.021576 5.883751 1.413578 2.442093 0.000000 2.316855 2.319628 5.530942 4.238317 3.765505 1.482971 7.838606 7.720919 6.511377 6.441396 2.413166 1.399958 2.784462 0.000000 4.130994 4.728268 5.908018 4.725226 3.694594 3.765261 7.806080 8.044866 6.395864 7.097273 2.431717 2.814389 1.394263 2.409857 0.000000 2.733977 3.575448 6.298499 5.020827 4.242061 2.486811 8.440726 8.489389 7.050908 7.350722 2.813728 2.447983 2.426262 1.400828 1.398520 0.000000 10.656034 9.396754 3.275734 4.345782 4.718327 9.534566 1.103528 2.195434 2.193047 3.353606 6.120360 7.097476 6.735634 8.420267 8.121918 8.888217 0.000000 10.688443 9.225250 3.090781 4.392154 4.957466 9.516844 1.105267 2.189362 2.186678 3.062654 6.378735 7.163401 7.207506 8.541696 8.578375 9.185730 1.768236 0.000000 10.575661 8.889281 3.308512 4.463296 5.456454 9.372326 2.197955 1.103338 3.360792 2.193364 6.739982 7.231382 7.785814 8.612963 9.077327 9.458868 2.801720 2.362176 0.000000 9.943605 8.477539 3.023448 3.884725 4.724180 8.793943 2.189875 1.105442 3.069752 2.188539 5.946340 6.585674 6.831902 7.905207 8.109206 8.598050 2.359710 3.023058 1.768685 0.000000 8.634928 7.626273 2.166968 2.715422 2.583058 7.577295 2.211111 3.162551 1.111917 3.247471 3.952635 5.093117 4.451829 6.339348 5.846025 6.675367 2.367360 3.003244 4.156323 3.433588 0.000000 8.880972 7.662863 2.127004 3.032576 3.145948 7.773818 2.214128 3.315693 1.110291 3.207149 4.494410 5.389495 5.221522 6.688590 6.557814 7.208223 2.888226 2.358736 4.017190 4.070160 1.784657 0.000000 8.558243 6.738398 2.117490 2.981445 4.173517 7.337430 3.047618 2.207425 3.094632 1.112884 5.236754 5.395194 6.509268 6.757707 7.666473 7.788292 4.067060 3.289129 2.393680 3.055514 4.040595 3.519780 0.000000 7.968804 6.296249 2.178386 2.522010 3.731355 6.786028 3.375323 2.215134 3.334655 1.109171 4.652212 4.841976 5.853324 6.146019 6.962299 7.102112 4.096635 4.090572 2.813423 2.390150 3.884275 4.159257 1.789662 0.000000 3.905636 2.429411 3.820388 2.643473 2.805681 2.694410 6.239418 5.934080 5.068632 4.519995 2.184007 1.096276 3.443266 2.169965 3.910575 3.436813 6.986934 6.866180 6.712036 6.255082 5.214052 5.297350 4.686604 4.253855 0.000000 6.022206 6.028961 4.690520 3.813299 2.575681 5.359918 6.128680 6.631390 4.754314 6.003037 2.169311 3.426831 1.092534 3.876950 2.165740 3.418924 6.281985 6.912682 7.705497 6.677241 3.997289 4.952594 6.721034 6.083736 4.341421 0.000000 4.795175 5.690426 6.787059 5.664828 4.554476 4.641156 8.520025 8.858007 7.117388 8.013856 3.420667 3.905436 2.155722 3.399923 1.091048 2.156717 8.733550 9.299819 9.916347 8.871590 6.452297 7.257906 8.633574 7.901993 5.001615 2.493641 0.000000 2.424964 3.904817 7.381952 6.097052 5.335929 2.694146 9.534338 9.563969 8.143297 8.405187 3.907725 3.433475 3.422582 2.167151 2.175405 1.094087 9.973146 10.277939 10.526935 9.652932 7.754295 8.282074 8.818491 8.114289 4.330419 4.330215 2.501389 0.000000 1.2609382 0.2166169 0.1885590 -14.02204 -9.95987 -9.95089 -9.94839 -9.94437 -9.92182 -9.92088 -9.92041 -9.91944 -9.91930 -9.91871 -1.16355 -1.00288 -0.99270 -0.87091 -0.81112 -0.76166 -0.73170 -0.69832 -0.68825 -0.64312 -0.63032 -0.57657 -0.55308 -0.53548 -0.51154 -0.49716 -0.49335 -0.46803 -0.46509 -0.44935 -0.44225 -0.42345 -0.41508 -0.40288 -0.39752 -0.39440 -0.39283 -0.35970 -0.34723 -0.33804 -0.33583 -0.33219 -0.32429 -0.31836 -0.29732 -0.26888 -0.26198 -0.25243 -0.24930 -0.23373 -0.20627 -0.18224 -0.11335 -0.08308 -0.03532 -0.01235 0.05946 0.07157 0.07590 0.08023 0.08756 0.09731 0.10409 0.11688 0.12059 0.12940 0.14016 0.14599 0.14850 0.16216 0.16648 0.17499 0.18419 0.19078 0.20608 0.21660 0.22210 0.23425 0.24035 0.24714 0.25293 0.25787 0.26329 0.26408 0.26789 0.27905 0.28645 0.29417 0.30294 0.31671 0.32238 0.32709 0.33271 0.34257 0.35166 0.35595 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.25082 0.50551 0.24117 0.51112 0.24073 0.51233 0.25719 0.50916 0.23368 0.50177 0.19268 0.51272 0.23217 0.51655 0.24577 0.50762 0.21033 -7.3316 2.3936 1.5049 7.8579 -85.4325 -91.0771 -94.3095 13.8704 8.1363 -0.9835 4.8405 -0.8041 -4.0365 13.8704 8.1363 -0.9835 -157.1410 16.7220 22.3310 0.9009 30.1055 41.3120 -5.7914 0.8704 23.9025 -11.6491 -5863.3323 -791.9146 -442.8662 72.1162 366.1760 -89.8990 -166.8398 205.0924 -192.7587 -1087.2985 -1065.0996 -219.8318 -92.2602 117.2121 -33.5686 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 0 208.1325999999999 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278495 0.000000 7.675787 6.149966 0.000000 6.348673 4.923156 1.338612 0.000000 6.138126 5.169591 2.226576 1.326969 0.000000 1.292206 1.291239 6.424310 5.108569 5.016690 0.000000 10.029520 8.510816 2.372420 3.681740 4.203580 8.787970 0.000000 9.787421 8.024947 2.359575 3.625614 4.542067 8.506894 1.556159 0.000000 8.754711 7.441089 1.488372 2.519873 2.738460 7.556383 1.548625 2.453169 0.000000 8.374347 6.552473 1.481334 2.444796 3.611953 7.085548 2.438293 1.546364 2.488607 0.000000 4.815697 4.190663 3.504762 2.293785 1.428911 3.787658 5.618488 5.838872 4.167159 4.738563 0.000000 3.645190 2.768961 4.099513 2.761134 2.531856 2.485771 6.418580 6.332164 5.110505 5.017734 1.422202 0.000000 5.013043 5.016085 4.639492 3.579709 2.413489 4.274621 6.493751 6.944795 4.964004 5.991691 1.422683 2.452634 0.000000 2.385098 2.387251 5.500452 4.162905 3.780212 1.487833 7.802718 7.734670 6.454318 6.409610 2.431431 1.405890 2.786789 0.000000 4.180381 4.803989 5.925138 4.757243 3.727150 3.776514 7.878206 8.250447 6.357192 7.201573 2.464810 2.838889 1.410980 2.417428 0.000000 2.771447 3.655264 6.307813 5.013754 4.284070 2.494591 8.476928 8.619013 7.020649 7.402734 2.859381 2.479777 2.450767 1.414414 1.410138 0.000000 10.883360 9.431575 3.302200 4.568849 4.932874 9.659784 1.102316 2.224613 2.210994 3.408459 6.357525 7.255046 7.105445 8.617708 8.507863 9.205936 0.000000 10.382075 8.859729 2.895200 4.129860 4.644301 9.146939 1.105237 2.196865 2.189006 2.858927 6.024027 6.808590 6.877056 8.176802 8.246942 8.845646 1.784616 0.000000 10.580165 8.710175 3.312297 4.542635 5.531859 9.290047 2.227080 1.102243 3.421711 2.210971 6.802746 7.209297 7.944594 8.607691 9.236425 9.552764 2.740212 2.462584 0.000000 9.950738 8.210072 2.828433 3.969626 4.822545 8.686467 2.198421 1.105074 2.872725 2.186906 6.073303 6.554422 7.149081 7.927407 8.432441 8.797482 2.464101 3.091742 1.787372 0.000000 8.806417 7.628810 2.128694 2.878725 2.820428 7.652055 2.232084 3.006256 1.107409 3.181245 4.172676 5.209198 4.813234 6.488196 6.196381 6.944209 2.456560 3.088347 4.051250 3.027348 0.000000 8.716481 7.588939 2.135182 2.812527 2.660509 7.573498 2.242601 3.389702 1.104184 3.276074 4.018895 5.109516 4.611070 6.375564 6.006431 6.791708 2.828245 2.430469 4.237881 3.940323 1.777973 0.000000 8.487338 6.610953 2.135356 2.890794 4.062889 7.207050 2.919304 2.207945 3.103795 1.107967 5.093183 5.265418 6.361000 6.618144 7.520908 7.653631 3.972521 2.921837 2.448559 3.086703 3.997608 3.623368 0.000000 7.981700 6.036932 2.129385 2.652555 3.917884 6.695071 3.395701 2.234945 3.328827 1.102196 4.832126 4.854516 6.169082 6.190966 7.267619 7.298701 4.250683 3.928408 2.789063 2.443021 3.787784 4.176531 1.792264 0.000000 3.975655 2.433125 3.771971 2.501500 2.818084 2.692455 6.143233 5.819637 5.013917 4.402230 2.194009 1.092327 3.451507 2.174280 3.931043 3.462226 7.046211 6.527601 6.610775 6.055209 5.227608 5.176677 4.592697 4.092012 0.000000 6.088777 6.082480 4.702211 3.887337 2.574363 5.369225 6.225378 6.897523 4.687246 6.149147 2.164092 3.433398 1.094840 3.881420 2.188216 3.448375 6.713345 6.598108 7.915446 7.098991 4.445713 4.206425 6.564157 6.472760 4.344456 0.000000 4.844493 5.777278 6.811549 5.716238 4.586097 4.662138 8.619689 9.113632 7.080482 8.147593 3.452498 3.933656 2.172753 3.415533 1.094800 2.171451 9.174214 8.974571 10.117309 9.282258 6.851413 6.642796 8.480468 8.267059 5.025838 2.520232 0.000000 2.426356 3.974822 7.384773 6.079716 5.376473 2.691973 9.567986 9.686461 8.112941 8.444105 3.951311 3.456321 3.454638 2.175052 2.199004 1.092409 10.297021 9.928270 10.610174 9.851693 8.022805 7.871840 8.669530 8.293892 4.344492 4.372936 2.538533 0.000000 1.2131804 0.2196555 0.1872354 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6312 LenP2D= 20891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.233361440474 -756.361478615629 -0.128117175154 -756.516127414130 -0.154648798501 -755.661198040179 0.854929373951 -756.490935835557 -0.829737795378 -756.592957461687 -0.102021626130 -756.592637926640 0.000319535047 -756.603376132705 -0.010738206065 -756.603672136234 -0.000296003529 -756.603690691980 -0.000018555747 -756.603692796518 -0.000002104538 -756.603695941046 -0.000003144528 -756.603695811279 0.000000129767 -756.603695988824 -0.000000177544 -756.603696044215 -0.000000055391 -756.603696082738 -0.000000038523 -756.603696084141 -0.000000001402 -756.603696084198 -0.000000000057 -756.603696084201 -0.000000000003 -756.603696084187 0.000000000014 -756.603696084 20 7.538833149936e+02 -3.810797513054e+03 1.277809950412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88448221e+00 9.41731394e-01 5.92090465e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.092491414 0.022840722 -0.005232098 -0.042252898 -0.080772986 -0.030013114 -0.027663519 0.012237385 -0.011172686 0.017136998 -0.026016779 -0.028691591 0.010487026 0.023162765 0.029760428 -0.041262238 0.047874560 0.029264985 -0.008978420 -0.001763971 0.007412935 -0.005676531 0.000246973 -0.009336829 0.008719681 0.003778806 0.013007354 0.005525200 -0.015211224 0.001982422 -0.020336524 0.003138962 -0.000127222 -0.002292976 -0.012387402 -0.006065890 -0.004711075 0.003208345 0.003101392 -0.007391943 0.005665977 0.003670160 0.004117271 0.008372501 0.002588730 0.015807626 0.001298456 -0.002359283 0.000799338 0.000070570 0.000364709 0.001177911 -0.000325292 -0.000181935 0.000400836 -0.000289986 -0.000289847 0.002118509 0.000295072 0.000499789 0.004189723 -0.005263693 -0.002978169 -0.000853315 0.003209206 -0.002154912 -0.002322120 0.003219789 -0.002244822 0.002409427 0.001796307 0.007321915 0.000040066 0.001715552 0.000909876 -0.002358041 -0.000840433 0.000446804 0.001111378 0.002196305 0.000721111 -0.000432803 -0.001456486 -0.000204211 0.092491414 0.018773832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -756.627477495810 -756.627570021882 -0.000092526071 -756.627569863108 0.000000158774 -756.627643666695 -0.000073803587 -756.627624633666 0.000019033028 -756.627642831816 -0.000018198150 -756.627644450344 -0.000001618527 -756.627644454509 -0.000000004165 -756.627644458933 -0.000000004424 -756.627644459685 -0.000000000752 -756.627644459803 -0.000000000117 -756.627644459814 -0.000000000011 -756.627644460 12 7.531895524974e+02 -3.798592693215e+03 1.272243753288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.790315 -18.790239 -14.200491 -14.079741 -14.073612 -14.022549 -9.966290 -9.954616 -9.951357 -9.949023 -9.924995 -9.924665 -9.924426 -9.923966 -9.921820 -9.921451 -1.099057 -0.993723 -0.943426 -0.868745 -0.805600 -0.763096 -0.725820 -0.697508 -0.689191 -0.642750 -0.629410 -0.573360 -0.558332 -0.533712 -0.514786 -0.494811 -0.472918 -0.464857 -0.457832 -0.445290 -0.437446 -0.422532 -0.410766 -0.403760 -0.402106 -0.398170 -0.383060 -0.361349 -0.353155 -0.342593 -0.334189 -0.329082 -0.326476 -0.314458 -0.311820 -0.265631 -0.258566 -0.247349 -0.247305 -0.228500 -0.201457 -0.195139 -0.127631 -0.091623 -0.039151 -0.015351 0.062670 0.068495 0.073281 0.078357 0.086296 0.098103 0.104059 0.112437 0.118366 0.126705 0.131025 0.142952 0.146110 0.161740 0.162788 0.164121 0.171854 0.176933 0.180475 0.191583 0.208463 0.213381 0.223745 0.230231 0.231978 0.240706 0.247747 0.263286 0.270029 0.272311 0.277908 0.283796 0.299837 0.319100 0.320815 0.326111 0.327925 0.343562 0.350153 0.358588 0.362539 0.368693 0.371881 0.382411 0.384372 0.393705 0.397141 0.405415 0.415352 0.426634 0.432623 0.449681 0.458321 0.471169 0.489802 0.509617 0.519155 0.544669 0.553651 0.570887 0.583333 0.597987 0.612278 0.619057 0.628441 0.653646 0.658407 0.689192 0.691376 0.701126 0.708568 0.738121 0.749661 0.758841 0.816192 0.832206 0.851756 0.869362 0.899969 0.908539 0.927206 0.949928 0.955228 0.968319 0.988721 1.025599 1.053376 1.058844 1.074396 1.082192 1.110716 1.120701 1.139087 1.165886 1.172344 1.190904 1.239602 1.290760 1.302337 1.366536 1.374945 1.446644 1.503232 1.546691 1.584727 1.753244 22.252269 22.460489 22.544769 22.546426 22.557155 22.588470 22.631410 22.634029 22.673984 22.757351 31.329426 31.353486 31.534949 31.566904 41.458284 41.561811 29.116773 29.116976 22.046904 22.047272 22.045811 22.045526 15.954575 15.958402 15.955232 15.958412 15.954609 15.957941 15.955680 15.957720 15.953136 15.954726 2.498250 2.078085 2.821716 1.885282 1.599828 1.680660 1.792947 1.544031 1.666797 1.867642 1.868785 1.594072 1.414114 1.644276 1.765333 1.779633 1.010457 1.715256 1.710703 1.615646 2.010772 1.578718 1.792878 1.018167 1.276193 1.230984 1.495067 1.140435 1.524247 1.370511 1.285092 1.261521 1.477106 1.753665 1.113031 1.460577 2.323703 2.128241 1.559901 2.579474 2.001812 1.679474 2.458403 1.887456 1.708420 1.882576 2.191174 1.613392 1.313829 1.796684 1.360752 1.882390 1.235430 1.335038 1.765522 1.517371 1.302180 1.591034 1.594522 1.609815 1.757908 1.886812 1.593080 1.475554 1.263190 1.493878 1.538288 2.539549 1.394804 1.812215 1.826865 1.475786 1.697233 1.289214 1.591164 1.248339 1.581340 2.160339 1.143403 1.621996 1.706052 1.472883 1.753278 2.204625 1.723254 1.441161 1.325326 1.945804 1.812412 2.009580 1.667050 1.965211 1.641412 2.350884 2.755022 2.499575 2.862293 2.279259 2.443243 1.459200 2.217913 1.943402 2.041304 2.558881 2.216193 2.421619 2.074794 2.568543 2.637432 2.344095 2.055985 2.296918 2.509233 2.570476 2.458051 2.170232 2.254280 2.313925 2.280830 2.279559 2.498788 2.293482 2.751281 2.720164 2.829812 2.945337 2.912085 3.057679 2.922566 2.962357 2.877688 2.637788 2.543548 2.648080 3.042041 2.653273 2.897897 2.791977 2.651136 2.663574 2.833468 2.959213 2.756212 2.761484 3.257714 2.841850 3.760002 3.007250 4.105592 4.605202 4.233095 5.341667 57.412325 57.412597 57.407837 57.407910 57.409938 57.393579 57.387920 57.376460 57.398254 57.382708 80.103711 80.070797 80.063247 80.044404 105.851762 105.838671 7.531895524974D+02 PT2030S 2018-04-14T16:06:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.189205 -0.186225 -0.090351 -0.002347 -0.177431 0.031502 -0.449345 -0.453615 -0.374604 -0.353773 0.250004 -0.468171 -0.372966 0.365683 -0.159050 -0.384422 0.237753 0.233902 0.238509 0.234676 0.253321 0.248152 0.230480 0.257161 0.305542 0.255101 0.237673 0.282046 0.00000 -14.02255 -9.96629 -9.95462 -9.95136 -9.94902 -9.92499 -9.92467 -9.92443 -9.92397 -9.92182 -9.92145 -1.09906 -0.99372 -0.94343 -0.86875 -0.80560 -0.76310 -0.72582 -0.69751 -0.68919 -0.64275 -0.62941 -0.57336 -0.55833 -0.53371 -0.51479 -0.49481 -0.47292 -0.46486 -0.45783 -0.44529 -0.43745 -0.42253 -0.41077 -0.40376 -0.40211 -0.39817 -0.38306 -0.36135 -0.35316 -0.34259 -0.33419 -0.32908 -0.32648 -0.31446 -0.31182 -0.26563 -0.25857 -0.24735 -0.24730 -0.22850 -0.20146 -0.19514 -0.12763 -0.09162 -0.03915 -0.01535 0.06267 0.06850 0.07328 0.07836 0.08630 0.09810 0.10406 0.11244 0.11837 0.12671 0.13103 0.14295 0.14611 0.16174 0.16279 0.16412 0.17185 0.17693 0.18048 0.19158 0.20846 0.21338 0.22374 0.23023 0.23198 0.24071 0.24775 0.26329 0.27003 0.27231 0.27791 0.28380 0.29984 0.31910 0.32082 0.32611 0.32792 0.34356 0.35015 0.35859 0.36254 0.36869 0.37188 0.38241 0.38437 0.39371 0.39714 0.40541 0.41535 0.42663 0.43262 0.44968 0.45832 0.47117 0.48980 0.50962 0.51916 0.54467 0.55365 0.57089 0.58333 0.59799 0.61228 0.61906 0.62844 0.65365 0.65841 0.68919 0.69138 0.70113 0.70857 0.73812 0.74966 0.75884 0.81619 0.83221 0.85176 0.86936 0.89997 0.90854 0.92721 0.94993 0.95523 0.96832 0.98872 1.02560 1.05338 1.05884 1.07440 1.08219 1.11072 1.12070 1.13909 1.16589 1.17234 1.19090 1.23960 1.29076 1.30234 1.36654 1.37494 1.44664 1.50323 1.54669 1.58473 1.75324 22.25227 22.46049 22.54477 22.54643 22.55715 22.58847 22.63141 22.63403 22.67398 22.75735 31.32943 31.35349 31.53495 31.56690 41.45828 41.56181 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 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85883 0.99067 0.93015 0.88078 1.24157 1.16444 0.19058 0.41906 0.40372 1.13276 0.85883 0.99083 0.93014 1.25679 0.98568 1.04443 0.39159 0.28062 0.33846 1.15931 0.83097 0.83894 0.67892 0.91327 1.02735 1.09136 0.03223 0.21280 0.30789 1.16004 0.83000 0.90913 0.88391 0.89606 0.98981 0.92840 0.03190 0.16469 0.23300 1.15987 0.83008 0.89019 0.86056 0.95677 0.95886 0.95477 0.13412 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0.51278 0.25280 0.51272 0.23228 0.50262 0.18385 0.51178 0.23636 0.51452 0.24974 0.50709 0.20845 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.212570 -0.210129 -0.093042 -0.026945 -0.168516 0.019711 -0.449782 -0.440725 -0.358507 -0.348977 0.212562 -0.429185 -0.361543 0.395242 -0.166775 -0.377815 0.235505 0.231830 0.234271 0.234410 0.246418 0.259572 0.234420 0.254994 0.313524 0.251859 0.235745 0.284450 0.00000 -3.04562064e+00 7.46674311e-01 9.36230427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7412 1.8979 2.3797 8.3181 -84.6271 -91.4497 -95.6764 14.2588 11.2863 -0.9070 5.9573 -0.8653 -5.0920 14.2588 11.2863 -0.9070 -151.9051 -4.8175 40.1395 0.2781 23.7890 54.8659 -9.0262 6.8374 29.1154 -10.9575 -5785.8928 -756.1613 -553.9052 36.6943 411.2506 -129.0857 -214.0241 227.1290 -239.7704 -1060.1245 -1110.2985 -221.2158 -104.4914 121.5473 -19.1579 0 -756.6276445 5.699E-9 4.793E-5 4.429087,-0.6433211,-3.785766,10.6010646,8.3910961,-0.6743511 C01 [X(C10H12N4O2)] -3.0456206 0.7466743 0.9362304 @ 0.000069618 -0.000065813 -0.000014185 0.000041971 -0.000092428 -0.000024663 -0.000110185 -0.000020872 -0.000006891 0.000001490 -0.000039075 0.000037580 0.000134588 0.000090541 0.000034647 -0.000093473 0.000147297 0.000015355 -0.000022393 -0.000017209 0.000063482 -0.000088172 -0.000006754 -0.000052117 0.000098101 -0.000073006 -0.000118136 0.000152650 0.000075143 -0.000013538 -0.000056279 -0.000022350 0.000014453 -0.000012984 -0.000016223 -0.000037537 -0.000006974 -0.000005982 -0.000019415 -0.000032789 -0.000030585 0.000011532 0.000012780 0.000008472 -0.000009652 0.000035947 0.000042080 0.000041008 -0.000029400 0.000017482 -0.000002118 0.000001143 0.000030412 -0.000035492 -0.000033431 0.000002719 0.000016143 0.000029986 -0.000016486 0.000036246 -0.000016335 -0.000013083 0.000021607 -0.000017931 0.000010383 0.000031854 -0.000008519 0.000007562 0.000014904 -0.000030434 -0.000017010 0.000000323 0.000001727 0.000007289 0.000009648 0.000008121 0.000002436 -0.000010889 -0.000010659 0.000004930 0.000002589 -0.000018164 -0.000009871 -0.000006737 208.1325999999999 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288325 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4446.inp" -scrdir="/scratch/" chk=000288325-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 000288325 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000072 0.084854 0.032036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.558805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.5317298912 184 432 184 58 58 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 28 28 28 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 0 208.1325999999999 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278495 0.000000 7.675788 6.149966 0.000000 6.348673 4.923156 1.338612 0.000000 6.138125 5.169591 2.226577 1.326969 0.000000 1.292206 1.291238 6.424311 5.108569 5.016690 0.000000 10.029520 8.510817 2.372420 3.681741 4.203581 8.787971 0.000000 9.787421 8.024948 2.359575 3.625614 4.542067 8.506894 1.556159 0.000000 8.754711 7.441089 1.488372 2.519874 2.738460 7.556383 1.548625 2.453169 0.000000 8.374347 6.552473 1.481333 2.444796 3.611953 7.085548 2.438293 1.546364 2.488607 0.000000 4.815697 4.190663 3.504763 2.293786 1.428911 3.787658 5.618488 5.838872 4.167160 4.738563 0.000000 3.645190 2.768961 4.099513 2.761133 2.531856 2.485771 6.418580 6.332164 5.110505 5.017734 1.422202 0.000000 5.013043 5.016085 4.639492 3.579709 2.413489 4.274621 6.493752 6.944796 4.964005 5.991691 1.422683 2.452635 0.000000 2.385098 2.387251 5.500452 4.162905 3.780211 1.487833 7.802718 7.734671 6.454319 6.409611 2.431431 1.405890 2.786790 0.000000 4.180381 4.803988 5.925138 4.757243 3.727149 3.776515 7.878206 8.250447 6.357191 7.201573 2.464809 2.838889 1.410979 2.417427 0.000000 2.771447 3.655264 6.307813 5.013753 4.284070 2.494591 8.476928 8.619013 7.020649 7.402734 2.859381 2.479777 2.450767 1.414413 1.410138 0.000000 10.883360 9.431575 3.302200 4.568849 4.932875 9.659785 1.102316 2.224613 2.210993 3.408458 6.357526 7.255046 7.105446 8.617709 8.507862 9.205935 0.000000 10.382074 8.859729 2.895199 4.129860 4.644301 9.146939 1.105237 2.196865 2.189006 2.858926 6.024027 6.808590 6.877056 8.176802 8.246941 8.845645 1.784616 0.000000 10.580165 8.710175 3.312298 4.542636 5.531860 9.290047 2.227081 1.102243 3.421712 2.210971 6.802747 7.209297 7.944595 8.607692 9.236425 9.552765 2.740212 2.462585 0.000000 9.950738 8.210072 2.828433 3.969626 4.822545 8.686467 2.198421 1.105073 2.872725 2.186906 6.073303 6.554422 7.149082 7.927407 8.432441 8.797482 2.464100 3.091742 1.787372 0.000000 8.806417 7.628810 2.128695 2.878725 2.820428 7.652055 2.232085 3.006257 1.107409 3.181245 4.172676 5.209198 4.813233 6.488196 6.196380 6.944209 2.456560 3.088347 4.051251 3.027348 0.000000 8.716481 7.588939 2.135183 2.812528 2.660510 7.573499 2.242601 3.389703 1.104184 3.276075 4.018895 5.109517 4.611070 6.375564 6.006431 6.791708 2.828245 2.430469 4.237882 3.940323 1.777973 0.000000 8.487338 6.610953 2.135355 2.890794 4.062889 7.207050 2.919304 2.207945 3.103795 1.107967 5.093183 5.265418 6.361000 6.618144 7.520908 7.653631 3.972521 2.921837 2.448559 3.086703 3.997609 3.623368 0.000000 7.981699 6.036932 2.129385 2.652554 3.917883 6.695071 3.395701 2.234946 3.328827 1.102196 4.832126 4.854515 6.169082 6.190966 7.267618 7.298701 4.250683 3.928408 2.789063 2.443021 3.787785 4.176531 1.792264 0.000000 3.975654 2.433125 3.771971 2.501500 2.818084 2.692455 6.143233 5.819637 5.013918 4.402231 2.194009 1.092327 3.451508 2.174280 3.931042 3.462226 7.046211 6.527601 6.610776 6.055209 5.227608 5.176678 4.592697 4.092011 0.000000 6.088777 6.082480 4.702211 3.887337 2.574364 5.369226 6.225378 6.897523 4.687247 6.149147 2.164092 3.433398 1.094839 3.881419 2.188215 3.448375 6.713345 6.598107 7.915447 7.098991 4.445712 4.206426 6.564157 6.472760 4.344457 0.000000 4.844493 5.777278 6.811549 5.716238 4.586096 4.662138 8.619690 9.113632 7.080482 8.147592 3.452497 3.933656 2.172752 3.415533 1.094800 2.171451 9.174214 8.974571 10.117309 9.282258 6.851413 6.642796 8.480468 8.267058 5.025838 2.520232 0.000000 2.426357 3.974822 7.384773 6.079716 5.376472 2.691973 9.567986 9.686461 8.112941 8.444105 3.951310 3.456321 3.454638 2.175052 2.199004 1.092408 10.297020 9.928269 10.610174 9.851692 8.022804 7.871840 8.669529 8.293891 4.344492 4.372935 2.538532 0.000000 C10H12N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:7,8,15,13,16,9,10,12,11,14,5,4,3,6,1,2/E:(1,2)(6,7)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1s2;;s7;s3s7;s3s8;s5;s11;s11;s6s12;s13;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2131803 0.2196554 0.1872354 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= 7260 NPrTT= 37500 LenC2= 6312 LenP2D= 20891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.232284423356 -756.361260237032 -0.128975813676 -756.521071969573 -0.159811732541 -755.349578225100 1.171493744473 -756.455969932970 -1.106391707870 -756.562299954839 -0.106330021869 -756.568991098319 -0.006691143480 -756.602488915289 -0.033497816971 -756.627260705616 -0.024771790327 -756.627540389275 -0.000279683658 -756.627571370020 -0.000030980745 -756.627576576134 -0.000005206114 -756.627615269740 -0.000038693606 -756.627614047879 0.000001221861 -756.627615477741 -0.000001429861 -756.627615439990 0.000000037751 -756.627615527169 -0.000000087179 -756.627615542444 -0.000000015275 -756.627615543146 -0.000000000702 -756.627615543172 -0.000000000026 -756.627615543189 -0.000000000017 -756.627615543 21 7.531896764591e+02 -3.798592857934e+03 1.272243836040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 8.69D+02 2.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 7.33D+02 9.09D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 1.19D+00 1.02D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 7.80D-04 4.02D-03. 62 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.88D-07 5.37D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 2.60D-11 8.49D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.01D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.537 -15.298 160.285 -1.527 1.444 72.320 534.487 -78.735 363.912 -6.335 6.289 114.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316.300S 2018-04-14T16:12:22.000+02:00 -18.79032 -18.79024 -14.20049 -14.07974 -14.07361 -14.02254 -9.96629 -9.95461 -9.95136 -9.94901 -9.92500 -9.92466 -9.92443 -9.92396 -9.92182 -9.92145 -1.09906 -0.99372 -0.94343 -0.86874 -0.80560 -0.76309 -0.72582 -0.69751 -0.68919 -0.64275 -0.62941 -0.57336 -0.55833 -0.53371 -0.51478 -0.49481 -0.47291 -0.46486 -0.45783 -0.44529 -0.43745 -0.42253 -0.41077 -0.40375 -0.40210 -0.39817 -0.38306 -0.36135 -0.35316 -0.34259 -0.33419 -0.32908 -0.32648 -0.31445 -0.31182 -0.26563 -0.25856 -0.24735 -0.24731 -0.22850 -0.20145 -0.19514 -0.12763 -0.09162 -0.03915 -0.01535 0.06268 0.06850 0.07329 0.07837 0.08630 0.09810 0.10407 0.11245 0.11837 0.12670 0.13103 0.14295 0.14611 0.16175 0.16279 0.16413 0.17186 0.17694 0.18048 0.19159 0.20847 0.21339 0.22374 0.23023 0.23198 0.24070 0.24775 0.26332 0.27003 0.27232 0.27791 0.28380 0.29986 0.31910 0.32081 0.32610 0.32793 0.34357 0.35016 0.35859 0.36254 0.36871 0.37191 0.38242 0.38438 0.39372 0.39718 0.40543 0.41535 0.42664 0.43262 0.44967 0.45832 0.47119 0.48980 0.50964 0.51917 0.54466 0.55364 0.57089 0.58331 0.59798 0.61226 0.61905 0.62847 0.65363 0.65839 0.68921 0.69136 0.70113 0.70857 0.73813 0.74966 0.75884 0.81620 0.83222 0.85177 0.86937 0.89998 0.90854 0.92721 0.94994 0.95522 0.96831 0.98873 1.02559 1.05338 1.05885 1.07440 1.08220 1.11073 1.12072 1.13911 1.16589 1.17235 1.19090 1.23959 1.29076 1.30236 1.36655 1.37497 1.44664 1.50326 1.54671 1.58475 1.75325 22.25227 22.46050 22.54477 22.54643 22.55715 22.58847 22.63141 22.63403 22.67398 22.75735 31.32943 31.35348 31.53495 31.56691 41.45828 41.56181 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.212567 -0.210124 -0.092991 -0.026956 -0.168566 0.019707 -0.449738 -0.440847 -0.358487 -0.348886 0.212571 -0.429138 -0.361581 0.395266 -0.166755 -0.377804 0.235493 0.231819 0.234280 0.234418 0.246404 0.259535 0.234383 0.254977 0.313514 0.251872 0.235737 0.284463 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 O O N N N N C C C C C C C C C C -0.212567 -0.210124 -0.092991 -0.026956 -0.168566 0.019707 0.017574 0.027851 0.147452 0.140473 0.212571 -0.115625 -0.109709 0.395266 0.068983 -0.093341 0.00000 3.06961539e+00 1.13423435e+00 2.05709787e-02 2.71536615e+02 -1.52975838e+01 1.60284657e+02 -1.52748977e+00 1.44410074e+00 7.23199769e+01 -17.7115 -4.9155 -0.0006 0.0003 0.0004 4.9705 14.7814 39.9246 57.3842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.3446 39.7587 57.3493 63.3099 117.1654 159.3051 168.0102 183.3206 230.2996 246.6494 300.0043 332.2881 376.3229 380.1998 429.9751 480.0931 546.1081 556.8865 559.4954 570.4170 651.2764 685.7503 698.5240 709.8996 764.1222 813.0751 815.1612 849.7582 855.5698 904.3706 914.1059 933.6260 938.6395 949.4113 982.4570 984.6949 993.3993 1053.6602 1069.3976 1077.2690 1102.4874 1150.2601 1157.1340 1163.7820 1172.9754 1196.5378 1203.6621 1216.2471 1247.7797 1257.7157 1293.8145 1300.7422 1309.7773 1333.9408 1340.8914 1370.8400 1371.6751 1395.6531 1440.4748 1466.8380 1469.9580 1472.8362 1482.1649 1491.4800 1573.8278 1609.6531 2982.4729 2994.2143 3014.7468 3016.6549 3056.6907 3076.2910 3085.1929 3099.1317 3146.1358 3167.9575 3189.4265 3191.4869 3.2353 4.9781 5.8572 5.8536 3.6368 5.6488 5.2104 2.7118 1.8095 7.4474 5.4498 4.5244 9.4018 6.3159 3.4607 9.7827 5.2099 5.6650 5.6974 2.0242 7.2130 2.1075 4.6631 6.8192 4.2065 2.3286 1.5234 2.4626 2.0570 2.4492 1.6698 1.4758 2.4999 1.4368 3.5534 2.5794 1.3458 1.9760 1.8368 1.5310 1.4858 1.7963 1.4568 1.1767 2.3192 2.8350 1.3604 8.2860 1.4328 1.7762 1.6266 1.4366 1.2625 1.9635 2.3716 6.3939 6.3964 5.9221 3.5249 2.8200 1.0892 1.0904 1.0910 1.0905 6.5954 7.4711 1.0666 1.0632 1.0655 1.0628 1.0985 1.0969 1.1010 1.1053 1.0876 1.0948 1.0916 1.0955 0.0000 0.0046 0.0113 0.0138 0.0294 0.0845 0.0867 0.0537 0.0565 0.2669 0.2890 0.2943 0.7845 0.5379 0.3770 1.3285 0.9154 1.0351 1.0508 0.3881 1.8026 0.5839 1.3406 2.0248 1.4471 0.9070 0.5964 1.0477 0.8871 1.1802 0.8221 0.7579 1.2977 0.7631 2.0208 1.4736 0.7825 1.2925 1.2376 1.0468 1.0640 1.4003 1.1492 0.9390 1.8800 2.3914 1.1612 7.2217 1.3144 1.6554 1.6042 1.4321 1.2761 2.0585 2.5123 7.0793 7.0907 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