Gaussian 09 GINC-KIMIK2035 CBGUSER 000256902 EM64L-G09RevD.01 23-Feb-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 298.21709999999985 0 1 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13905.inp" -scrdir="/scratch/" chk=000256902.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 000256902 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 2 3 9 13 20 6 7 12 14 22 17 14 21 27 28 20 21 21 29 30 15 16 18 19 17 18 23 19 24 20 25 26 1.4463 1.4475 1.7168 1.732 1.2002 1.4554 1.3763 1.4559 1.4213 1.0292 1.3144 1.3113 1.4523 1.018 1.0179 1.4088 1.3435 1.3695 1.0083 1.0113 1.4068 1.4036 1.3989 1.3971 1.5011 1.3952 1.0941 1.3975 1.0902 1.523 1.098 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 6 6 7 5 5 14 5 14 1 1 27 20 21 21 29 5 5 15 1 1 18 6 6 8 12 12 18 12 12 19 7 7 14 13 13 15 13 13 16 4 4 10 8 8 10 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 9 13 9 13 13 7 12 12 14 22 22 17 21 27 28 28 21 29 30 30 15 16 16 18 19 19 8 17 17 18 23 23 19 24 24 14 20 20 15 25 25 16 26 26 10 17 17 10 11 11 121.6581 106.1078 109.0793 106.0456 108.7775 103.6565 110.1507 117.5354 118.3206 104.5789 114.0704 119.502 108.6267 112.9016 118.4428 118.4291 109.1183 123.555 121.0139 120.0318 118.9492 116.9176 121.5459 121.3966 119.9061 119.7724 120.3213 128.8622 104.7487 126.349 118.8406 120.6925 120.4663 118.718 121.6497 119.6194 110.1559 132.6624 117.1678 120.2931 120.2833 119.4196 120.4275 120.2034 119.3681 123.7273 122.9033 113.368 126.6306 113.8295 119.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 9 9 7 7 12 12 6 12 6 6 7 7 5 5 22 22 5 5 21 21 14 14 21 21 20 20 29 29 30 30 5 5 16 16 5 5 15 15 1 1 19 19 1 1 18 18 6 6 8 8 12 12 23 23 12 12 24 24 7 7 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 7 7 12 12 12 12 14 14 14 14 17 17 14 14 21 21 20 20 21 21 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 27 28 27 28 27 28 18 19 18 19 18 19 14 22 14 22 17 17 15 16 15 16 8 17 8 17 14 20 6 17 10 11 4 17 8 11 8 10 8 10 18 23 18 23 19 24 19 24 15 25 15 25 16 26 16 26 7 20 7 20 13 25 13 25 13 26 13 26 4 10 4 10 -2.9911 132.7991 -133.6456 2.1445 111.8623 -112.3476 24.2774 -155.5387 159.0401 -20.776 -88.4378 91.7461 -13.7542 -146.0903 -153.3244 74.3395 11.366 150.5793 -176.4772 -0.72 47.2797 -136.9631 -171.7977 10.4175 -42.6461 139.5691 -4.295 174.2719 -175.4474 1.8925 -1.836 178.6912 179.9353 0.3404 0.7439 -179.8104 -0.8243 179.662 -179.9922 0.4942 175.2238 -5.0329 -0.5403 179.2031 -174.8934 6.4229 0.6742 -178.0094 -179.7417 -0.4669 0.0734 179.3482 179.8802 0.252 0.0649 -179.5633 -4.3065 176.8779 177.8351 -0.9805 0.1596 -179.1214 -179.5843 1.1346 -0.4306 179.2007 178.2804 -2.0883 1.6433 -178.758 -179.8688 -0.2701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 8788 LenP2D= 28212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.72D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00090 0.00480 0.00872 0.00939 0.01238 0.01318 0.01641 0.01720 0.01803 0.01892 0.01920 0.02052 0.02084 0.02091 0.02095 0.02109 0.02125 0.02128 0.02148 0.02714 0.03333 0.04268 0.04871 0.05725 0.10263 0.10870 0.11572 0.12879 0.15255 0.15573 0.15789 0.15975 0.15989 0.15998 0.16026 0.16058 0.17128 0.17305 0.20962 0.22001 0.23417 0.24375 0.24797 0.24867 0.24973 0.24998 0.25029 0.25148 0.25693 0.25733 0.26437 0.27381 0.29205 0.29690 0.32810 0.33901 0.33935 0.34371 0.34378 0.34814 0.38220 0.38825 0.41375 0.41880 0.43016 0.43107 0.43873 0.44445 0.44664 0.45034 0.45447 0.45788 0.45903 0.46276 0.46563 0.47502 0.51469 0.53571 0.54769 0.61525 0.65545 0.97285 1.03209 RFO step: Lambda=-4.69839280D-08. 1 2 3 0.00068747 0.00000116 0.00000000 0.00000241 0.00000212 0.00000212 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 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 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 3.07584 3.07788 3.47093 3.55031 2.39045 2.66755 2.59491 2.67424 2.62405 1.92402 2.55553 2.50847 2.69084 1.95268 1.95300 2.65834 2.55006 2.58910 1.92198 1.92287 2.68525 2.68264 2.65653 2.64941 2.75470 2.65527 2.06401 2.66231 2.06835 2.82710 2.06799 2.06792 2.16679 1.87460 1.87083 1.84777 1.87025 1.80158 1.93496 2.18477 2.16316 1.87631 2.14236 2.25714 1.85084 1.92729 1.89673 1.88544 1.98006 2.12202 2.08783 2.06767 2.12768 2.05840 2.11007 2.11468 2.07081 2.06027 2.15181 2.23915 1.82255 2.22148 2.08223 2.08268 2.11827 2.08387 2.13144 2.06767 1.94003 2.27643 2.06670 2.06821 2.10291 2.11167 2.06555 2.10130 2.11617 2.16290 2.14400 1.97629 2.25259 1.97427 2.05633 0.00236 2.15761 -2.34482 -0.18957 1.97579 -2.15215 0.38825 -2.72831 2.74920 -0.36736 -1.58792 1.57870 -0.01176 -3.03417 -3.12744 0.13334 0.00588 3.12194 -3.02224 0.10978 0.14854 -3.00262 -3.12520 0.01203 -0.11324 3.02399 0.00202 3.13569 3.14000 0.00371 0.00127 -3.14092 -3.14101 0.00027 -0.00323 3.13898 0.00087 -3.14124 -3.14146 -0.00039 3.13542 -0.00438 0.00343 -3.13637 -3.13303 0.03079 -0.00131 -3.12068 -3.11944 -0.00780 -0.00427 3.10737 3.12168 -0.00094 0.00636 -3.11626 -0.00902 3.13943 3.12828 -0.00647 -0.00071 -3.11219 3.13905 0.02757 -0.00343 3.11902 3.11675 -0.04398 0.01198 -3.12930 -3.13800 0.00390 -0.00002 -0.00001 0.00010 0.00002 -0.00001 0.00003 -0.00005 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0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00020 0.00055 0.00004 -0.00024 0.00019 -0.00040 0.00000 -0.00005 0.00005 -0.00006 0.00004 -0.00002 0.00005 -0.00005 -0.00053 -0.00082 -0.00074 0.00001 0.00001 -0.00009 0.00008 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00194 -0.00366 -0.00190 -0.00363 -0.00186 -0.00359 -0.00043 -0.00044 -0.00051 -0.00052 -0.00088 -0.00089 -0.00019 0.00011 -0.00022 0.00008 0.00017 0.00019 -0.00021 -0.00018 -0.00024 -0.00020 -0.00003 0.00013 -0.00035 -0.00019 -0.00009 0.00003 0.00013 -0.00006 0.00010 0.00011 -0.00001 0.00005 -0.00010 -0.00012 -0.00010 -0.00008 0.00005 0.00007 0.00012 0.00012 0.00008 0.00008 -0.00013 -0.00023 -0.00009 -0.00019 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00013 0.00012 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00009 0.00013 0.00019 -0.00008 -0.00014 0.00004 -0.00002 3.07565 3.07768 3.47205 3.55060 2.39045 2.66766 2.59476 2.67427 2.62409 1.92401 2.55558 2.50852 2.69081 1.95288 1.95322 2.65836 2.55007 2.58913 1.92198 1.92287 2.68525 2.68266 2.65652 2.64941 2.75462 2.65528 2.06401 2.66230 2.06835 2.82709 2.06800 2.06792 2.16659 1.87515 1.87087 1.84753 1.87044 1.80118 1.93495 2.18472 2.16321 1.87626 2.14240 2.25712 1.85089 1.92724 1.89621 1.88463 1.97932 2.12203 2.08784 2.06759 2.12776 2.05844 2.11004 2.11467 2.07081 2.06025 2.15184 2.23908 1.82259 2.22150 2.08224 2.08267 2.11828 2.08388 2.13140 2.06770 1.94000 2.27643 2.06673 2.06820 2.10291 2.11168 2.06553 2.10131 2.11619 2.16292 2.14402 1.97624 2.25261 1.97426 2.05632 0.00043 2.15394 -2.34672 -0.19320 1.97393 -2.15574 0.38783 -2.72875 2.74869 -0.36789 -1.58880 1.57781 -0.01195 -3.03406 -3.12765 0.13342 0.00605 3.12214 -3.02245 0.10961 0.14830 -3.00283 -3.12523 0.01216 -0.11359 3.02380 0.00193 3.13572 3.14013 0.00365 0.00136 -3.14080 -3.14101 0.00032 -0.00333 3.13886 0.00078 -3.14132 -3.14141 -0.00032 3.13554 -0.00425 0.00351 -3.13629 -3.13315 0.03056 -0.00140 -3.12087 -3.11947 -0.00785 -0.00429 3.10733 3.12171 -0.00097 0.00638 -3.11630 -0.00905 3.13930 3.12840 -0.00644 -0.00073 -3.11220 3.13902 0.02756 -0.00339 3.11912 3.11689 -0.04379 0.01190 -3.12943 -3.13796 0.00389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000012 0.004271 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.118502e-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 1 1 1 1 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 2 3 9 13 20 6 7 12 14 22 17 14 21 27 28 20 21 21 29 30 15 16 18 19 17 18 23 19 24 20 25 26 1.6277 1.6287 1.8367 1.8787 1.265 1.4116 1.3732 1.4151 1.3886 1.0181 1.3523 1.3274 1.4239 1.0333 1.0335 1.4067 1.3494 1.3701 1.0171 1.0175 1.421 1.4196 1.4058 1.402 1.4577 1.4051 1.0922 1.4088 1.0945 1.496 1.0943 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 9 6 6 7 5 5 14 5 14 1 1 27 20 21 21 29 5 5 15 1 1 18 6 6 8 12 12 18 12 12 19 7 7 14 13 13 15 13 13 16 4 4 10 8 8 10 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 9 13 9 13 13 7 12 12 14 22 22 17 21 27 28 28 21 29 30 30 15 16 16 18 19 19 8 17 17 18 23 23 19 24 24 14 20 20 15 25 25 16 26 26 10 17 17 10 11 11 124.1478 107.4069 107.1906 105.8693 107.1576 103.223 110.8648 125.1778 123.9397 107.5049 122.748 129.3244 106.0451 110.4254 108.6749 108.0279 113.4492 121.5826 119.624 118.4689 121.9071 117.9374 120.8982 121.162 118.6489 118.0447 123.2898 128.2936 104.4245 127.2813 119.3032 119.329 121.3677 119.397 122.1226 118.4686 111.1557 130.4297 118.4131 118.4997 120.4878 120.9898 118.3474 120.3958 121.2477 123.925 122.8421 113.2329 129.0638 113.1172 117.819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 9 9 7 7 12 12 6 12 6 6 7 7 5 5 22 22 5 5 21 21 14 14 21 21 20 20 29 29 30 30 5 5 16 16 5 5 15 15 1 1 19 19 1 1 18 18 6 6 8 8 12 12 23 23 12 12 24 24 7 7 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 7 7 12 12 12 12 14 14 14 14 17 17 14 14 21 21 20 20 21 21 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 27 28 27 28 27 28 18 19 18 19 18 19 14 22 14 22 17 17 15 16 15 16 8 17 8 17 14 20 6 17 10 11 4 17 8 11 8 10 8 10 18 23 18 23 19 24 19 24 15 25 15 25 16 26 16 26 7 20 7 20 13 25 13 25 13 26 13 26 4 10 4 0.1354 123.6218 -134.3481 -10.8616 113.2043 -123.3092 22.2454 -156.3208 157.5178 -21.0484 -90.9812 90.4527 -0.6736 -173.845 -179.1889 7.6397 0.337 178.8742 -173.1617 6.2901 8.5106 -172.0377 -179.0608 0.6895 -6.4883 173.262 0.1155 179.6619 179.9087 0.2127 0.0726 -179.9613 -179.9664 0.0156 -0.185 179.8503 0.05 -179.9797 -179.9925 -0.0223 179.6466 -0.2507 0.1964 -179.7009 -179.5092 1.764 -0.0753 -178.8021 -178.7308 -0.4468 -0.2447 178.0393 178.8592 -0.0538 0.3646 -178.5485 -0.5167 179.8759 179.237 -0.3704 -0.0406 -178.3156 179.8545 1.5795 -0.1965 178.7069 178.5769 -2.5197 0.6866 -179.2955 -179.7943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.21709999999985 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446262 0.000000 1.447463 2.526712 0.000000 9.556915 9.963126 10.455459 0.000000 5.963507 6.558979 6.574238 4.361803 0.000000 6.792392 7.570885 7.151433 4.711047 1.455422 0.000000 6.745349 7.233600 7.538932 3.066076 1.376302 2.322188 0.000000 9.200983 9.992645 9.548445 4.188904 3.561994 2.465440 3.563960 0.000000 1.716750 2.533107 2.532994 9.707935 6.615531 7.438697 7.174760 9.696973 0.000000 10.296135 10.920033 10.930603 2.302744 4.556237 4.162248 3.733836 2.498491 10.571704 0.000000 11.474644 12.260148 11.854110 4.646743 5.774533 4.815431 5.422552 2.364685 11.844922 2.344009 0.000000 4.511591 5.168136 5.159985 5.466912 1.455902 2.489391 2.432086 4.841100 5.196846 5.889241 7.096518 0.000000 1.732033 2.594079 2.590193 7.930788 4.232125 5.098693 5.047474 7.506254 2.711317 8.590371 9.779303 2.779575 0.000000 8.029650 8.761217 8.480868 3.697554 2.275926 1.421331 2.310995 1.311262 8.540645 2.767469 3.519018 3.593591 6.314003 0.000000 4.015190 4.333394 4.990343 5.743488 2.439888 3.757526 2.918568 5.979551 4.698555 6.640459 8.136238 1.406769 2.423367 4.679899 0.000000 4.015740 4.988697 4.316573 6.572419 2.495559 2.864653 3.619476 5.246495 4.722917 6.687056 7.552203 1.403560 2.425381 4.169607 2.450761 0.000000 7.908062 8.484199 8.600116 2.397022 2.185735 2.315134 1.314395 2.511181 8.291258 2.450718 4.138472 3.486996 6.194389 1.501110 4.196063 4.448277 0.000000 2.715324 2.956348 3.851731 7.041154 3.720568 4.897896 4.280729 7.224628 3.489898 7.981139 9.425709 2.412312 1.398915 5.947364 1.395230 2.811116 5.544368 0.000000 2.712038 3.841612 2.933095 7.727285 3.757348 4.259535 4.782308 6.638549 3.520247 8.021518 8.933623 2.409928 1.397139 5.560262 2.808046 1.397451 5.737157 2.425364 0.000000 9.264068 9.789792 10.025849 1.200182 3.691075 3.740243 2.600036 2.988729 9.517009 1.408765 3.663366 4.944644 7.577898 2.580786 5.494847 5.925563 1.522967 6.836492 7.185568 0.000000 10.260288 10.992862 10.726492 3.524854 4.494039 3.691850 4.058895 1.452319 10.633992 1.343468 1.369458 5.836722 8.550772 2.304519 6.814157 6.413464 2.769459 8.122341 7.794566 2.425239 0.000000 6.899284 7.670658 7.101964 5.573887 2.097435 1.029152 3.175967 2.840214 7.734219 4.856035 5.174507 2.896233 5.267974 2.126036 4.166163 3.025550 3.197895 5.195548 4.344641 4.571082 4.204974 0.000000 4.881315 4.964967 5.962362 5.175044 2.650313 4.098140 2.676768 6.060820 5.487947 6.356463 8.067618 2.178807 3.417396 4.755791 1.094070 3.441681 3.983503 2.166011 3.902093 5.103850 6.712294 4.584890 0.000000 4.867703 5.946356 4.927244 6.710392 2.757733 2.534125 3.922840 4.724167 5.504935 6.457054 7.004963 2.182724 3.409082 3.841062 3.444769 1.090184 4.456871 3.900977 2.155756 5.909809 5.987805 2.571884 4.351001 0.000000 2.869995 2.589449 4.197835 7.511833 4.595060 5.869391 4.968195 8.132867 3.541177 8.686700 10.276307 3.408577 2.170610 6.834236 2.158035 3.909035 6.272429 1.097954 3.421230 7.458080 8.944629 6.183653 2.489383 4.998917 0.000000 2.863783 4.176785 2.548869 8.631731 4.648776 4.901404 5.726878 7.186746 3.592133 8.752785 9.459537 3.405975 2.168266 6.225891 3.906106 2.159574 6.574658 3.421103 1.098082 8.022256 8.408229 4.874712 5.000162 2.475039 4.328727 0.000000 2.376641 2.650045 3.350241 9.990666 7.190384 8.129625 7.611693 10.356647 1.018032 11.044125 12.459530 5.803791 3.401622 9.163219 5.106769 5.516430 8.769645 3.869192 4.388993 9.916488 11.213632 8.483017 5.744854 6.362195 3.640837 4.571384 0.000000 2.376375 3.345978 2.648598 10.326173 7.208508 7.885528 7.813450 10.087792 1.017889 11.061716 12.209411 5.807444 3.404874 8.998278 5.493873 5.138806 8.853610 4.361606 3.908126 10.080683 11.053497 8.159794 6.344538 5.770347 4.523401 3.707852 1.658695 0.000000 11.636639 12.484206 11.896117 5.548923 6.078650 4.939378 5.940695 2.518964 12.065232 3.262260 1.008310 7.347704 9.967090 3.812443 8.490474 7.645485 4.721892 9.733965 9.015960 4.494322 2.077269 5.133244 8.526310 6.982732 10.641958 9.446236 12.742399 12.377833 0.000000 12.295951 13.051798 12.732485 4.759357 6.563215 5.712613 6.054215 3.304681 12.604188 2.554824 1.011287 7.900824 10.596551 4.359194 8.865353 8.427640 4.741941 10.176124 9.803175 3.962657 2.069870 6.127043 8.715103 7.923242 10.982083 10.359042 13.176841 12.980914 1.739690 0.000000 1.0007509 0.0998148 0.0941337 -14.11901 -14.09437 -14.04251 -14.02708 -14.02067 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0.21826 0.86897 0.88635 0.78076 0.21384 0.04269 0.16721 1.17453 0.81434 0.78751 0.25442 0.84153 0.88155 0.77552 0.08858 0.15094 0.19378 0.48253 0.17529 0.50723 0.20411 0.51264 0.21245 0.50662 0.21159 0.50654 0.21175 0.48620 0.16232 0.48631 0.16262 0.49182 0.17069 0.48862 0.16522 -0.7559 -5.5715 -0.6393 5.6588 -142.9780 -133.4797 -123.8826 35.3822 -22.3236 1.5445 -9.5312 -0.0329 9.5642 35.3822 -22.3236 1.5445 -411.3971 -26.2713 13.2635 -22.1836 -95.6706 -126.6041 -14.2974 -0.1187 16.3669 -23.6954 -11866.4927 -1138.0815 -354.5828 1217.8539 -697.2173 249.7536 25.2365 -46.5582 0.8856 -2366.4088 -1934.2581 -235.5374 23.3061 -39.7642 -3.1602 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 0 298.21709999999985 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627663 0.000000 1.628744 2.877207 0.000000 9.788789 9.983772 10.767716 0.000000 6.064631 6.715895 6.723938 4.351370 0.000000 6.990594 7.812975 7.393413 4.676710 1.411606 0.000000 6.909154 7.326536 7.768958 3.059276 1.373167 2.293245 0.000000 9.432718 10.205326 9.809358 4.249893 3.556651 2.444325 3.596060 0.000000 1.836738 2.794925 2.768116 10.306640 6.750163 7.673209 7.526863 10.066725 0.000000 10.558687 11.041172 11.247406 2.359100 4.532223 4.106605 3.736931 2.504065 11.131774 0.000000 11.720310 12.420798 12.135939 4.687921 5.728901 4.756399 5.409999 2.331660 12.320425 2.328897 0.000000 4.649881 5.358384 5.352417 5.515911 1.415149 2.509385 2.461326 4.879783 5.393623 5.934337 7.111534 0.000000 1.878742 2.826044 2.826283 8.009553 4.186190 5.145897 5.067117 7.580591 2.912377 8.686540 9.854722 2.771353 0.000000 8.242326 8.952302 8.735979 3.710554 2.258313 1.388588 2.318763 1.327426 8.884687 2.744599 3.485880 3.626112 6.372302 0.000000 4.144439 4.478857 5.209374 5.649118 2.430237 3.762916 2.855441 5.975312 4.903933 6.584705 8.079853 1.420975 2.415688 4.661287 0.000000 4.138287 5.204475 4.463933 6.787989 2.465995 2.960939 3.742064 5.388430 4.892712 6.891897 7.711484 1.419594 2.413741 4.308512 2.474282 0.000000 8.141339 8.631196 8.885287 2.427125 2.177357 2.249801 1.352326 2.496241 8.747355 2.424330 4.082922 3.543326 6.273664 1.457726 4.171895 4.622250 0.000000 2.835201 3.097197 4.085614 7.004143 3.716248 4.942003 4.258979 7.266129 3.692224 7.987368 9.429293 2.438837 1.405775 5.973378 1.405109 2.843286 5.570648 0.000000 2.823492 4.072754 3.077229 7.953581 3.743701 4.367366 4.900684 6.796320 3.676034 8.245975 9.119939 2.442021 1.402007 5.706737 2.846453 1.408834 5.918862 2.470908 0.000000 9.495792 9.869202 10.318355 1.264974 3.653098 3.661508 2.586691 2.984962 10.058278 1.406736 3.638329 4.976232 7.649614 2.537413 5.418398 6.109232 1.496037 6.820054 7.383874 0.000000 10.485501 11.131606 10.992492 3.575729 4.442404 3.617366 4.044018 1.423930 11.088726 1.349433 1.370093 5.846051 8.610341 2.260291 6.749472 6.563956 2.712969 8.114756 7.965254 2.405878 0.000000 6.860666 7.829150 7.041973 5.676052 2.141066 1.018145 3.251781 2.869514 7.583685 4.914723 5.182243 2.796996 5.103133 2.180976 4.182302 2.738745 3.250716 5.172638 4.100078 4.620790 4.216276 0.000000 5.017887 5.091938 6.193761 4.894477 2.635885 4.043142 2.493612 5.968062 5.709721 6.152160 7.889209 2.175447 3.419534 4.646177 1.092226 3.454690 3.835565 2.182888 3.938365 4.871844 6.526485 4.670558 0.000000 4.980427 6.167634 5.032698 7.037399 2.743573 2.678922 4.108499 4.941369 5.656353 6.770097 7.263369 2.205815 3.400371 4.058238 3.475931 1.094523 4.707193 3.937497 2.157051 6.193637 6.237805 2.121260 4.370473 0.000000 2.947483 2.643727 4.415302 7.410518 4.607582 5.907073 4.924830 8.154408 3.727456 8.646568 10.242829 3.440440 2.175958 6.840644 2.180674 3.937075 6.270993 1.094335 3.453627 7.396896 8.902236 6.209217 2.537238 5.031208 0.000000 2.927469 4.392156 2.609464 8.937103 4.646713 5.049454 5.880814 7.408823 3.695011 9.063337 9.738543 3.444578 2.171552 6.428517 3.940276 2.186724 6.808681 3.453612 1.094297 8.293920 8.662040 4.591722 5.032291 2.498713 4.342526 0.000000 2.378395 2.715925 3.519147 10.571485 7.302619 8.336380 7.935191 10.708518 1.033312 11.588275 12.920855 5.967853 3.529917 9.482967 5.264304 5.660274 9.204641 4.001165 4.507491 10.441713 11.651863 8.340887 5.925736 6.503001 3.753043 4.649886 0.000000 2.369944 3.472232 2.676990 11.146616 7.424933 8.224390 8.302989 10.611228 1.033485 11.836293 12.888498 6.074615 3.601938 9.486452 5.750380 5.373484 9.473022 4.578801 4.094573 10.825320 11.702214 8.024520 6.621113 5.996543 4.701724 3.832836 1.727931 0.000000 11.860058 12.659985 12.144608 5.592842 6.023326 4.877241 5.923761 2.468826 12.472328 3.252592 1.017066 7.344952 10.022873 3.775352 8.434714 7.768050 4.661140 9.734067 9.167063 4.468523 2.071034 5.107105 8.365759 7.190609 10.612678 9.685299 13.136975 12.971477 0.000000 12.544391 13.178420 13.026562 4.761652 6.500251 5.639724 6.015511 3.268991 13.127827 2.502810 1.017538 7.905435 10.669680 4.309963 8.781032 8.596836 4.663753 10.157360 10.002651 3.908227 2.059525 6.137225 8.490757 8.204058 10.916459 10.662809 13.686205 13.731187 1.778705 0.000000 1.0109886 0.0957864 0.0894879 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 8675 LenP2D= 27847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1391.11952039295 -1389.49415902465 1.625361368299 -1391.01895637944 -1.524797354785 -1390.07188454803 0.947071831402 -1391.81119078671 -1.739306238675 -1391.79390374636 0.017287040345 -1391.84236424669 -0.048460500321 -1391.85043267160 -0.008068424917 -1391.85092566610 -0.000492994497 -1391.85104429090 -0.000118624797 -1391.85105928028 -0.000014989381 -1391.85106360518 -0.000004324905 -1391.85106880462 -0.000005199433 -1391.85106882461 -0.000000019993 -1391.85106906877 -0.000000244162 -1391.85106920128 -0.000000132507 -1391.85106923618 -0.000000034900 -1391.85106924007 -0.000000003888 -1391.85106924025 -0.000000000185 -1391.85106924029 -0.000000000044 -1391.85106924034 -0.000000000045 -1391.85106924 21 1.388178796808e+03 -6.677587265994e+03 2.191791236027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97410485e-01 -2.19201480e+00 -2.51506454e-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 16 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.068001635 0.031945401 -0.089039158 0.073296201 0.131776295 0.109239355 0.055678279 -0.176124187 0.006717263 -0.001616851 0.089476717 -0.013561158 0.017159651 -0.011781662 -0.017322095 -0.016357077 0.005693654 0.012672251 0.015417163 0.021444124 0.006730805 -0.014847533 -0.008239674 -0.003301070 0.008952068 0.014194366 -0.044102068 -0.008450178 -0.008735703 -0.001197086 0.004642997 0.002625032 0.000383824 -0.017076117 0.003694037 0.010193439 -0.054865140 -0.000536365 0.006399884 0.006983081 0.019789388 -0.007274676 -0.001991898 0.006299580 0.002162759 -0.004150342 -0.004438803 0.000955417 -0.026913421 -0.031557793 -0.002410204 0.005216912 0.014808022 0.002099945 0.006327792 -0.013212353 -0.005801517 0.010997100 -0.083174598 0.013928762 0.016120765 0.005338001 0.006100210 0.001688143 -0.002424457 -0.003965062 -0.000967670 -0.001938639 -0.000091004 -0.002325905 -0.000538681 0.000154556 0.000038425 -0.002273719 -0.000221894 0.000447610 0.002253000 0.000767560 -0.002956955 0.010340002 0.008513669 -0.004008920 -0.013122537 0.000736343 0.004346616 -0.008355813 0.002279621 -0.002783163 0.006777364 -0.001748669 0.176124187 0.034902796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1391.93351083701 -1391.93357326274 -0.000062425726 -1391.93356273230 0.000010530435 -1391.93357391670 -0.000011184395 -1391.93357418481 -0.000000268109 -1391.93357431212 -0.000000127317 -1391.93357431648 -0.000000004359 -1391.93357431671 -0.000000000229 -1391.93357431677 -0.000000000060 -1391.93357431677 0.000000000001 -1391.93357432 10 1.386628852972e+03 -6.606664525830e+03 2.157387482638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.330325 -18.787058 -18.786809 -18.731035 -14.173780 -14.134934 -14.100615 -14.049766 -14.033973 -14.021188 -13.986308 -10.027266 -10.024232 -10.020735 -10.003896 -9.986867 -9.980140 -9.973161 -9.969911 -9.966165 -9.961472 -7.921027 -5.940642 -5.939602 -5.938112 -1.080810 -1.001330 -0.945710 -0.926313 -0.905228 -0.899405 -0.875025 -0.844786 -0.837907 -0.814343 -0.807050 -0.741458 -0.736624 -0.678010 -0.652516 -0.650152 -0.625384 -0.604984 -0.592827 -0.557275 -0.547116 -0.519484 -0.508182 -0.496978 -0.493776 -0.490708 -0.469962 -0.469287 -0.457956 -0.452585 -0.445585 -0.434720 -0.412080 -0.411318 -0.406205 -0.383069 -0.368132 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1.937984 1.781219 1.957130 1.649058 1.966347 1.444955 1.707603 1.624364 1.776100 1.437272 1.397458 1.682190 2.015528 1.737942 1.651461 1.401487 1.745616 1.236826 1.783380 1.928098 1.793213 1.150025 1.417854 1.505263 2.418359 1.374957 2.051678 1.698920 1.972235 1.203498 1.462483 2.043310 2.051833 2.277633 2.345781 1.995897 1.798255 2.071495 2.016517 2.298744 1.932350 3.314333 1.416415 2.207549 2.020801 2.568975 2.258950 2.525240 2.439768 2.756557 2.202759 1.336658 2.225942 1.876230 1.431500 1.953239 2.414294 1.785483 1.428195 1.552539 1.681847 1.428740 1.665881 1.714670 1.788869 1.622609 1.262121 2.375966 1.865315 1.522162 1.724071 1.283252 1.748270 1.291605 1.472108 1.532355 1.597132 1.583468 1.608096 1.938165 2.343988 2.183894 2.102277 1.810735 1.555573 1.609864 1.767175 1.556044 1.556828 2.215590 2.598468 1.808740 1.722085 2.461621 2.076520 2.077658 1.576053 1.850252 2.726312 2.319821 2.240633 2.685206 2.396055 1.634864 2.053964 2.268697 2.189113 2.766527 2.634721 2.182832 2.934826 2.178024 2.819695 2.429612 2.366824 2.049041 3.286139 2.185261 2.216873 2.704767 2.107312 2.261383 2.285639 2.277999 2.323379 2.517382 2.596044 2.443498 2.171637 2.214526 2.422255 2.652985 2.610393 2.644764 2.668134 2.635388 2.550252 2.552146 2.740628 2.588682 2.799949 2.829516 2.568008 2.732651 2.730075 2.845922 2.717144 2.950596 2.940850 3.227660 2.910246 2.989815 2.841924 2.949764 2.939986 2.756393 3.462150 2.620010 2.769851 2.709883 2.790444 2.903882 3.526571 3.973026 4.747177 3.816574 3.393293 3.956975 4.004295 4.628330 4.232538 5.169444 13.820580 13.867944 13.881143 29.743057 57.409059 57.416673 57.401552 57.410410 57.406342 57.403238 57.394652 57.385990 57.397364 57.384352 80.078175 80.101176 80.051224 80.062418 80.065255 80.068088 80.072325 105.855494 105.853914 105.843093 495.369493 1.386628852972D+03 PT5824.400S 2018-02-23T15:05:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N N N N N C C C C C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33033 -18.78706 -18.78681 -18.73103 -14.17378 -14.13493 -14.10061 -14.04977 -14.03397 -14.02119 -13.98631 -10.02727 -10.02423 -10.02073 -10.00390 -9.98687 -9.98014 -9.97316 -9.96991 -9.96616 -9.96147 -7.92103 -5.94064 -5.93960 -5.93811 -1.08081 -1.00133 -0.94571 -0.92631 -0.90523 -0.89941 -0.87502 -0.84479 -0.83791 -0.81434 -0.80705 -0.74146 -0.73662 -0.67801 -0.65252 -0.65015 -0.62538 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5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|29 H 1S|2S|30 H 1S|2S 0.74104 1.22737 0.97779 1.00511 1.14688 0.58138 1.79821 1.79714 1.79530 0.20925 0.20749 0.20997 0.71260 0.71774 0.67212 0.52130 0.26078 0.46394 1.13288 0.85888 0.98123 1.01367 1.21926 0.93002 1.10962 0.49335 0.35569 0.43353 1.13287 0.85889 0.98052 1.01406 1.21263 0.84378 1.20393 0.49268 0.30361 0.49272 1.13256 0.85912 0.97845 0.86414 1.33369 1.03700 0.99052 0.44485 0.21597 0.36058 1.15927 0.83088 0.83818 0.73071 0.97987 0.86465 1.18637 0.11169 0.07964 0.38869 1.15913 0.83107 0.82821 0.75363 0.94861 0.93880 1.20786 0.11881 0.12803 0.44317 1.16006 0.82986 0.91608 0.84159 0.94229 1.00386 0.87376 0.01267 0.13695 0.25155 1.15970 0.83040 0.87944 0.74009 0.88656 1.10526 0.95193 -0.07026 0.29964 0.31648 1.15964 0.83078 0.85625 0.86237 1.13282 0.96974 0.87903 0.50997 0.21386 0.30348 1.15967 0.83043 0.87895 0.71719 1.09155 0.93022 0.93284 0.26819 -0.08341 0.33003 1.15910 0.83131 0.82764 0.72648 0.97516 0.99541 1.17622 0.18839 0.17851 0.51463 1.17435 0.81413 0.77077 0.26491 0.78877 0.96526 0.83551 -0.07995 -0.23263 0.17970 1.17443 0.81391 0.75030 0.59043 0.78366 0.94375 0.84936 -0.07082 0.00574 0.23432 1.17433 0.81408 0.78072 0.20638 0.85419 0.91824 0.81473 -0.10858 0.17970 0.19681 1.17434 0.81409 0.75340 0.56709 0.92515 0.92769 0.77200 0.06743 0.13533 0.21703 1.17431 0.81414 0.74783 0.53784 0.91741 0.91252 0.80461 0.10936 0.09450 0.25267 1.17431 0.81397 0.77141 0.43101 0.88470 0.89958 0.82106 0.02857 0.08082 0.22946 1.17439 0.81403 0.75569 0.55470 0.92314 0.94148 0.74852 -0.02743 0.10294 0.20440 1.17438 0.81404 0.75571 0.55166 0.91981 0.94392 0.74953 -0.01418 0.10771 0.19825 1.17448 0.81412 0.78916 0.23541 0.86571 0.87668 0.76753 0.22453 0.02922 0.18145 1.17450 0.81432 0.78856 0.24307 0.85214 0.88720 0.77169 0.07845 0.15453 0.19621 0.47956 0.17001 0.50551 0.18818 0.51515 0.26150 0.50517 0.20536 0.50535 0.20578 0.48513 0.17612 0.48455 0.17297 0.48810 0.17721 0.48546 0.16938 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 S O O O N N N N N N N C C C C C C C C C C H H H H H H H H H 0.954594 -0.528125 -0.535686 -0.216874 -0.169949 -0.357324 0.031332 -0.099249 -0.717937 -0.055672 -0.572834 0.519186 -0.075087 0.169390 -0.353553 -0.365179 -0.134889 -0.191862 -0.200832 0.041708 0.039338 0.350428 0.306312 0.223352 0.289463 0.288867 0.338749 0.342475 0.334695 0.345164 0.00000 6.72295064e-01 -2.70236828e+00 -1.17511874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7088 -6.8687 -2.9869 7.6825 -142.6561 -134.3426 -131.2267 34.4474 -21.1058 -0.0878 -6.5810 1.7326 4.8484 34.4474 -21.1058 -0.0878 -266.7296 -50.8439 10.6302 -8.9640 -122.5642 -156.5898 -35.6222 2.7137 -7.0977 -2.1773 -11845.5013 -1205.9863 -305.5431 1150.1343 -964.2596 245.7139 -29.4241 55.1688 -34.2981 -2574.6716 -2169.4301 -247.2040 -58.4167 -22.9726 -27.1069 0 -1391.9335743 7.409E-9 2.415E-5 -4.8928065,1.2881166,3.6046899,25.6108169,-15.691673,-0.0652417 C01 [X(C10H9N7O3S1)] 0.6722951 -2.7023683 -1.1751187 @ 0.000015275 -0.000004391 0.000107143 -0.000003574 -0.000023734 -0.000000038 -0.000002095 0.000014966 -0.000000928 -0.000003526 -0.000015452 0.000001019 -0.000019206 0.000078661 0.000015789 0.000006049 -0.000046986 -0.000034259 0.000037211 -0.000044418 -0.000010561 -0.000001429 -0.000015500 -0.000007757 -0.000063454 0.000009517 -0.000106988 -0.000006496 -0.000021222 -0.000003737 -0.000007528 -0.000012533 0.000003324 0.000005616 0.000000983 0.000001891 -0.000001237 0.000003277 -0.000005022 -0.000007660 0.000038554 0.000016980 0.000005074 -0.000000713 0.000001610 0.000009711 -0.000005978 -0.000006059 -0.000031841 -0.000021291 0.000002876 -0.000008015 0.000003819 -0.000001175 -0.000012895 -0.000001818 -0.000001190 0.000017452 0.000027209 0.000014947 0.000003492 0.000019486 -0.000005885 -0.000001770 -0.000002240 0.000004567 -0.000001627 -0.000001294 0.000005474 -0.000005051 0.000002961 0.000003743 -0.000000224 0.000000140 0.000003900 0.000003612 0.000002424 -0.000004013 0.000028694 0.000031061 0.000009872 0.000039718 -0.000013370 0.000001432 0.000003800 -0.000005302 -0.000004760 0.000001921 0.000003186 -0.000002194 298.21709999999985 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000256902 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H9N7O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.21709999999985 0 1 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30381.inp" -scrdir="/scratch/" chk=000256902-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 000256902 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000028 0.060991 0.018619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.7145665634 236 552 236 79 79 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 30 30 30 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 0 298.21709999999985 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627664 0.000000 1.628744 2.877207 0.000000 9.788789 9.983773 10.767716 0.000000 6.064630 6.715895 6.723938 4.351370 0.000000 6.990594 7.812976 7.393413 4.676710 1.411606 0.000000 6.909154 7.326537 7.768958 3.059276 1.373167 2.293245 0.000000 9.432718 10.205327 9.809358 4.249892 3.556651 2.444325 3.596061 0.000000 1.836737 2.794925 2.768116 10.306641 6.750163 7.673209 7.526863 10.066725 0.000000 10.558687 11.041172 11.247406 2.359099 4.532223 4.106605 3.736931 2.504065 11.131774 0.000000 11.720310 12.420799 12.135940 4.687921 5.728901 4.756399 5.409999 2.331660 12.320425 2.328898 0.000000 4.649881 5.358384 5.352417 5.515910 1.415148 2.509386 2.461326 4.879783 5.393623 5.934337 7.111534 0.000000 1.878742 2.826045 2.826283 8.009553 4.186189 5.145896 5.067117 7.580591 2.912378 8.686539 9.854721 2.771353 0.000000 8.242326 8.952303 8.735979 3.710554 2.258313 1.388587 2.318764 1.327426 8.884687 2.744600 3.485880 3.626112 6.372301 0.000000 4.144438 4.478857 5.209374 5.649119 2.430237 3.762917 2.855441 5.975312 4.903933 6.584705 8.079853 1.420976 2.415688 4.661287 0.000000 4.138286 5.204475 4.463934 6.787990 2.465995 2.960939 3.742064 5.388430 4.892711 6.891897 7.711485 1.419595 2.413741 4.308512 2.474282 0.000000 8.141339 8.631196 8.885287 2.427125 2.177357 2.249801 1.352326 2.496241 8.747354 2.424330 4.082922 3.543325 6.273663 1.457726 4.171895 4.622249 0.000000 2.835202 3.097197 4.085614 7.004143 3.716248 4.942003 4.258979 7.266129 3.692225 7.987368 9.429293 2.438837 1.405776 5.973378 1.405109 2.843286 5.570648 0.000000 2.823492 4.072754 3.077229 7.953581 3.743700 4.367366 4.900683 6.796320 3.676034 8.245975 9.119939 2.442021 1.402006 5.706736 2.846453 1.408834 5.918861 2.470908 0.000000 9.495791 9.869203 10.318355 1.264974 3.653098 3.661508 2.586691 2.984961 10.058278 1.406735 3.638329 4.976231 7.649613 2.537413 5.418398 6.109232 1.496038 6.820053 7.383873 0.000000 10.485501 11.131607 10.992493 3.575728 4.442404 3.617366 4.044018 1.423930 11.088726 1.349433 1.370092 5.846051 8.610341 2.260292 6.749473 6.563957 2.712970 8.114757 7.965254 2.405878 0.000000 6.860666 7.829151 7.041973 5.676052 2.141066 1.018145 3.251782 2.869514 7.583686 4.914723 5.182243 2.796997 5.103133 2.180975 4.182303 2.738746 3.250716 5.172639 4.100078 4.620789 4.216276 0.000000 5.017887 5.091938 6.193761 4.894478 2.635886 4.043143 2.493612 5.968062 5.709721 6.152160 7.889209 2.175447 3.419534 4.646178 1.092227 3.454691 3.835565 2.182887 3.938365 4.871844 6.526486 4.670559 0.000000 4.980427 6.167635 5.032699 7.037399 2.743572 2.678921 4.108499 4.941369 5.656354 6.770097 7.263369 2.205816 3.400371 4.058238 3.475931 1.094524 4.707193 3.937497 2.157051 6.193637 6.237806 2.121260 4.370474 0.000000 2.947483 2.643727 4.415301 7.410519 4.607582 5.907074 4.924830 8.154408 3.727456 8.646569 10.242830 3.440440 2.175958 6.840644 2.180674 3.937075 6.270993 1.094335 3.453627 7.396897 8.902236 6.209218 2.537238 5.031208 0.000000 2.927469 4.392156 2.609464 8.937104 4.646713 5.049455 5.880814 7.408824 3.695010 9.063338 9.738543 3.444579 2.171552 6.428517 3.940276 2.186725 6.808681 3.453613 1.094298 8.293920 8.662041 4.591723 5.032292 2.498714 4.342526 0.000000 2.378394 2.715926 3.519147 10.571485 7.302619 8.336379 7.935191 10.708518 1.033312 11.588274 12.920854 5.967853 3.529917 9.482967 5.264304 5.660273 9.204640 4.001165 4.507491 10.441713 11.651863 8.340887 5.925736 6.503002 3.753043 4.649886 0.000000 2.369944 3.472233 2.676990 11.146616 7.424933 8.224391 8.302990 10.611229 1.033486 11.836294 12.888498 6.074615 3.601939 9.486452 5.750381 5.373484 9.473022 4.578802 4.094573 10.825320 11.702214 8.024521 6.621114 5.996544 4.701724 3.832836 1.727931 0.000000 11.860057 12.659985 12.144608 5.592841 6.023326 4.877241 5.923761 2.468825 12.472327 3.252593 1.017067 7.344952 10.022872 3.775352 8.434714 7.768050 4.661140 9.734067 9.167063 4.468523 2.071034 5.107104 8.365759 7.190609 10.612678 9.685299 13.136974 12.971477 0.000000 12.544391 13.178421 13.026563 4.761652 6.500252 5.639724 6.015511 3.268990 13.127828 2.502811 1.017538 7.905435 10.669679 4.309964 8.781033 8.596837 4.663754 10.157361 10.002651 3.908228 2.059525 6.137225 8.490757 8.204057 10.916459 10.662810 13.686205 13.731188 1.778705 0.000000 C10H9N7O3S 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 0 298.21709999999985 AuxInfo=1/0/N:15,16,18,19,12,13,17,14,20,21,11,9,8,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1,19.1,20.1/rA:30SO1O1O1NNN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;s5;;s1;;;s5;s1;s6s8;s12;s12;s7s14;s13s15;s13s16;s4s10s17;s8s10s11;s6;s15;s16;s18;s19;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0109886 0.0957864 0.0894879 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= 11026 NPrTT= 57083 LenC2= 8675 LenP2D= 27847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1391.11210591057 -1390.79449771725 0.317608193319 -1390.15946493927 0.635032777980 -1388.54273209799 1.616732841277 -1388.54279259962 -0.000060501625 -1385.88666449951 2.656128100105 -1380.77453223525 5.112132264257 -1371.96370937845 8.810822856804 -1386.63898304831 -14.675273669855 -1386.17845576085 0.460527287460 -1391.28654351273 -5.108087751881 -1390.59479112628 0.691752386444 -1391.36485825405 -0.770067127763 -1391.86385145308 -0.498993199037 -1391.89736699502 -0.033515541934 -1391.92666710557 -0.029300110551 -1391.93193287807 -0.005265772499 -1391.93328861858 -0.001355740514 -1391.93343063900 -0.000142020416 -1391.93354113843 -0.000110499435 -1391.93355217492 -0.000011036491 -1391.93355516988 -0.000002994955 -1391.93355554416 -0.000000374278 -1391.93355565794 -0.000000113788 -1391.93355567400 -0.000000016055 -1391.93355568042 -0.000000006416 -1391.93355568261 -0.000000002198 -1391.93355568282 -0.000000000206 -1391.93355568287 -0.000000000048 -1391.93355568287 -0.000000000004 -1391.93355568 30 1.386628946044e+03 -6.606664610235e+03 2.157387541944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727687. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 1.81D+03 3.40D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 5.17D+02 6.04D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 2.33D+00 2.03D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 3.32D-03 4.99D-03. 87 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 1.38D-06 1.10D-04. 24 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.52D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 3.40D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.150 -8.355 197.163 -2.846 -1.268 94.543 839.196 -17.297 551.214 10.315 -7.501 178.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.200S 2018-02-23T15:15:26.000+01:00 -88.33032 -18.78706 -18.78681 -18.73103 -14.17378 -14.13493 -14.10061 -14.04977 -14.03397 -14.02119 -13.98631 -10.02726 -10.02423 -10.02074 -10.00390 -9.98686 -9.98014 -9.97316 -9.96991 -9.96617 -9.96147 -7.92102 -5.94064 -5.93960 -5.93811 -1.08081 -1.00133 -0.94571 -0.92631 -0.90523 -0.89940 -0.87502 -0.84478 -0.83791 -0.81434 -0.80705 -0.74146 -0.73662 -0.67801 -0.65252 -0.65015 -0.62538 -0.60498 -0.59283 -0.55727 -0.54711 -0.51948 -0.50818 -0.49698 -0.49378 -0.49071 -0.46996 -0.46929 -0.45796 -0.45259 -0.44558 -0.43472 -0.41208 -0.41132 -0.40621 -0.38307 -0.36813 -0.35919 -0.34896 -0.33663 -0.31958 -0.30817 -0.29259 -0.28577 -0.28365 -0.27363 -0.27159 -0.26378 -0.26170 -0.25203 -0.22381 -0.21312 -0.21168 -0.19513 -0.13975 -0.10377 -0.09469 -0.08855 -0.04449 -0.03778 -0.02923 -0.02840 -0.01603 -0.00802 0.02392 0.03928 0.05250 0.05519 0.06278 0.07493 0.08435 0.09930 0.10747 0.11289 0.11791 0.12424 0.13497 0.15010 0.15549 0.17100 0.17537 0.19161 0.20601 0.21501 0.21738 0.22345 0.23237 0.23438 0.25431 0.26574 0.26944 0.28117 0.28485 0.29496 0.29664 0.30564 0.31211 0.31872 0.32145 0.32564 0.32950 0.33650 0.34126 0.34783 0.35322 0.36495 0.37129 0.37953 0.39020 0.39976 0.40296 0.40777 0.40902 0.41892 0.42429 0.42967 0.43566 0.44604 0.46605 0.47955 0.49126 0.51014 0.51263 0.51569 0.52400 0.52987 0.53755 0.54751 0.55230 0.55940 0.57143 0.58423 0.59351 0.60070 0.60794 0.61919 0.62517 0.63859 0.66137 0.67340 0.67774 0.69732 0.70222 0.71604 0.73524 0.75568 0.76936 0.77497 0.79018 0.79270 0.81082 0.81493 0.82215 0.83826 0.85885 0.87955 0.88481 0.89275 0.90568 0.90855 0.91797 0.92375 0.93171 0.95929 0.99394 0.99783 1.00382 1.02274 1.03411 1.05960 1.09078 1.12471 1.14723 1.20836 1.23289 1.30327 1.31208 1.34127 1.38775 1.39380 1.41028 1.42663 1.44001 1.51327 1.53045 1.72238 5.01610 5.03221 5.07761 7.33206 22.21734 22.30633 22.42815 22.49018 22.51694 22.52267 22.57199 22.60253 22.66229 22.72205 31.36024 31.37951 31.42727 31.44136 31.49154 31.52027 31.53736 41.41254 41.41934 41.57370 191.57225 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 S O O O N N N N N N N C C C C C C C C C C H H H H H H H H H 0.954672 -0.528151 -0.535723 -0.216876 -0.169948 -0.357334 0.031328 -0.099271 -0.717971 -0.055670 -0.572833 0.519130 -0.074851 0.169432 -0.353557 -0.365124 -0.134884 -0.191987 -0.200940 0.041712 0.039325 0.350418 0.306303 0.223337 0.289492 0.288889 0.338743 0.342483 0.334694 0.345163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N N N N N N C C C C C C C C C C 0.954672 -0.528151 -0.535723 -0.216876 -0.169948 -0.006916 0.031328 -0.099271 -0.036745 -0.055670 0.107024 0.519130 -0.074851 0.169432 -0.047254 -0.141787 -0.134884 0.097505 0.087949 0.041712 0.039325 0.00000 -6.79941379e-01 -2.78199714e+00 9.66648374e-01 4.43150053e+02 -8.35479542e+00 1.97162639e+02 -2.84583008e+00 -1.26795586e+00 9.45428192e+01 -7.1870 -4.8744 -0.0011 -0.0010 -0.0001 2.9196 15.5052 28.8097 34.8311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4265 28.7904 34.7950 61.2598 80.3006 111.3062 125.3300 140.3675 159.9325 169.7793 186.2254 214.1292 256.2283 276.8675 280.1000 288.8625 309.9230 347.5213 355.5761 361.8570 402.3271 423.3411 438.0984 454.2355 469.5508 514.8381 516.1050 525.3743 533.6398 544.2701 580.6240 615.6311 625.6747 646.0798 659.7718 706.3135 717.0915 729.7493 786.9207 794.8718 800.2041 806.3169 808.7473 858.2235 893.4807 910.3665 957.9395 959.0082 986.0806 994.2033 995.0191 1027.1466 1057.2988 1071.8758 1107.0325 1142.5057 1167.4598 1190.0558 1211.8484 1277.1762 1302.4759 1327.3887 1362.1866 1385.5590 1394.3360 1415.5873 1441.4808 1488.6086 1500.4245 1535.0236 1564.4686 1592.7118 1595.5834 1607.8000 1632.7498 3149.5575 3163.0258 3170.0838 3192.3735 3370.5941 3537.9132 3546.4904 3608.2435 3708.2972 7.0692 7.4940 3.7850 7.6977 6.2433 6.6181 1.6055 8.4723 7.6754 8.2700 7.4894 4.9740 5.2922 2.8474 8.0251 5.4257 5.1111 4.7162 5.3075 4.8915 2.5696 2.0618 9.6584 5.4129 3.8337 1.1857 6.5600 4.5900 6.2538 5.4197 1.0995 6.9281 6.2377 5.8709 9.8396 5.8165 10.9122 3.5207 11.6002 1.9474 9.4222 5.9162 1.4298 1.4037 9.7264 4.0095 6.6863 1.4450 5.0999 1.3601 2.6291 3.1313 2.4142 1.5169 2.8570 1.8754 3.7574 1.1605 4.9317 2.0197 1.3331 7.0916 4.8375 4.4155 7.9716 3.2973 4.2739 3.4026 3.6982 1.0848 4.2667 5.9877 6.4923 2.3681 5.6815 1.0886 1.0910 1.0967 1.0959 1.0414 1.1005 1.0442 1.0829 1.1061 0.0010 0.0037 0.0027 0.0170 0.0237 0.0483 0.0149 0.0984 0.1157 0.1405 0.1530 0.1344 0.2047 0.1286 0.3710 0.2667 0.2892 0.3356 0.3954 0.3774 0.2451 0.2177 1.0922 0.6580 0.4980 0.1852 1.0295 0.7464 1.0493 0.9459 0.2184 1.5471 1.4387 1.4439 2.5236 1.7097 3.3061 1.1047 4.2323 0.7249 3.5547 2.2662 0.5510 0.6092 4.5748 1.9578 3.6150 0.7830 2.9217 0.7921 1.5336 1.9464 1.5900 1.0268 2.0629 1.4423 3.0173 0.9683 4.2672 1.9411 1.3325 7.3619 5.2887 4.9943 9.1312 3.8930 5.2323 4.4425 4.9054 1.5061 6.1529 8.9492 9.7385 3.6068 8.9238 6.3622 6.4307 6.4937 6.5803 6.9711 8.1156 7.7382 8.3066 8.9616 7.1601 2.1498 1.8426 3.8563 0.7924 3.5027 32.7880 4.3187 1.6122 4.2849 2.6539 2.9239 2.1004 6.8021 1.9906 21.9956 23.7364 20.1889 10.9380 17.7129 17.5354 45.7430 77.9568 2.7045 154.3670 257.4827 54.4275 17.5122 26.7601 28.0354 54.0549 1.5411 8.8097 1.2199 1.7286 20.2658 15.3052 0.9649 13.6879 79.4508 79.8273 208.0414 29.1389 46.2041 116.4852 59.4018 6.7262 0.5052 24.4066 1.5108 153.0892 0.0704 66.6978 32.6230 38.4484 44.6196 7.6027 3.3980 48.3125 114.6043 28.9358 52.1716 602.5997 217.2833 145.0375 25.5312 64.4995 242.3019 271.9634 20.7950 178.4127 415.6715 126.0922 625.9861 181.9188 10.4424 2.3271 11.6784 2.3166 39.5182 28.5746 244.6483 85.2120 53.7358 16 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.02 0.01 0.01 0.14 0.22 -0.02 0.10 -0.22 -0.01 0.01 -0.28 0.00 -0.01 0.01 0.01 -0.01 0.10 0.00 -0.01 -0.10 0.01 0.00 0.16 0.01 -0.27 0.04 0.00 0.01 -0.05 0.00 0.00 0.18 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.00 0.00 0.09 -0.01 -0.02 -0.12 0.00 0.00 -0.07 0.01 0.01 0.10 -0.01 -0.01 -0.11 0.00 0.01 -0.14 0.00 0.00 0.09 0.01 -0.04 0.29 0.01 0.01 0.17 -0.02 -0.04 -0.23 0.01 0.02 0.18 -0.01 -0.01 -0.20 0.08 -0.26 0.22 -0.05 -0.27 -0.11 0.01 0.00 0.28 0.00 0.01 0.14 -0.01 0.00 0.10 -0.07 -0.01 0.12 -0.06 0.00 0.17 -0.02 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 -0.19 -0.01 0.00 -0.15 0.00 0.00 0.01 0.16 0.04 0.14 -0.01 0.00 0.17 0.00 0.00 0.25 0.00 -0.01 -0.21 0.00 -0.01 -0.07 0.00 0.00 -0.07 0.00 -0.01 -0.19 0.01 -0.01 -0.19 -0.01 0.00 -0.05 -0.01 -0.01 -0.12 0.00 -0.01 -0.11 -0.01 0.00 0.07 0.00 0.00 0.14 0.02 0.00 -0.26 -0.01 -0.01 -0.21 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