Gaussian 09 GINC-KIMIK2072 CBGUSER 000238993 EM64L-G09RevD.01 10-Jan-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 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15586.inp" -scrdir="/scratch/" chk=000238993.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 000238993 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 5 7 20 6 23 24 5 6 14 15 16 17 18 19 8 9 10 11 21 12 22 13 25 13 26 27 1.2199 1.4832 1.3979 1.0143 1.4932 1.0154 1.0155 1.5338 1.5364 1.1076 1.1118 1.113 1.1199 1.1132 1.1118 1.4998 1.401 1.4005 1.3978 1.0913 1.3978 1.0897 1.3989 1.0891 1.3991 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 23 5 5 5 6 6 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 20 20 23 24 24 6 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 8 8 9 10 10 11 21 21 12 22 22 13 25 25 13 26 26 12 27 27 120.6478 116.607 121.1724 110.8663 110.3239 106.993 112.3339 109.239 110.4154 110.1386 109.5431 104.9098 111.9535 108.4576 108.7218 111.1688 109.9313 106.4216 109.5076 107.1852 113.3265 110.1679 109.97 106.5927 121.3067 124.089 114.59 118.5989 120.9201 120.4575 119.6327 119.9205 120.444 119.6233 120.2523 120.12 120.0625 119.8674 120.0692 120.0783 119.9076 120.0137 120.1403 119.9296 119.9294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 20 20 20 5 5 20 20 23 23 23 24 24 24 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 2 2 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 4 16 17 1 8 1 8 4 18 19 4 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 9 10 9 10 11 21 11 21 12 22 12 22 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 118.5672 -118.408 -3.0798 -47.2978 75.7269 -168.9449 5.7459 -175.5782 170.961 -10.3631 -57.1869 -176.6871 65.9981 -175.528 64.9718 -52.343 80.5347 -40.9418 -158.5159 -156.9443 81.5792 -35.9949 -42.0667 -163.5432 78.8827 -171.4332 -53.7845 63.4187 66.5557 -175.7956 -58.5924 -48.3405 69.3081 -173.4887 -55.8706 122.373 125.4955 -56.261 179.1206 -0.2653 0.8686 -178.5173 -178.8401 0.4049 -0.6291 178.6159 -0.4845 179.8652 178.8981 -0.7522 0.0054 179.7808 -179.2406 0.5348 -0.1337 -179.8528 179.5159 -0.2031 0.3749 -179.906 -179.4003 0.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5158 LenP2D= 17365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.00D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00209 0.00298 0.00403 0.00511 0.01055 0.01701 0.01831 0.02087 0.02092 0.02102 0.02107 0.02109 0.02111 0.02121 0.02310 0.02422 0.03407 0.04076 0.04177 0.04650 0.04795 0.05376 0.05511 0.08417 0.08831 0.09359 0.11909 0.12530 0.12738 0.14811 0.15593 0.15729 0.15990 0.15999 0.16003 0.16015 0.16122 0.21071 0.21717 0.21996 0.22003 0.22345 0.22544 0.23350 0.23886 0.25878 0.26941 0.28787 0.29032 0.31808 0.32049 0.32274 0.32364 0.32449 0.32481 0.32875 0.33495 0.33984 0.34673 0.34878 0.34896 0.34928 0.34986 0.41666 0.41812 0.44694 0.45037 0.45116 0.45535 0.45740 0.45816 0.47217 0.49174 0.82823 RFO step: Lambda=-9.74162018D-09. 1 2 0.00056620 0.00000017 0.00000017 0.00000013 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 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 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 2.40495 2.78458 2.62309 1.92763 2.78415 1.93578 1.93400 2.92276 2.91640 2.09816 2.08711 2.09433 2.08474 2.09385 2.11883 2.85407 2.67994 2.68348 2.66491 2.06907 2.66934 2.07319 2.67437 2.07020 2.67254 2.07047 2.07064 2.12625 2.07086 2.07966 1.99388 2.01152 1.96174 1.98391 1.88067 1.91907 1.90343 1.90551 1.86755 1.98324 1.89627 1.85602 1.92308 1.91076 1.89143 1.92844 1.87853 1.99051 1.90528 1.89323 1.86550 2.12782 2.12408 2.03127 2.04765 2.15546 2.07979 2.10274 2.05954 2.12087 2.10046 2.10769 2.07415 2.09643 2.09246 2.09430 2.09643 2.09182 2.09487 2.09031 2.09767 2.09516 1.72507 -2.41074 -0.37811 -1.29397 0.85339 2.88602 -0.00754 3.13968 3.01090 -0.12505 -1.02527 -3.10416 1.11264 2.94691 0.86802 -1.19837 1.12350 -1.00910 -3.08763 -3.04824 1.10235 -0.97618 -1.01861 3.13198 1.05345 3.09475 -1.12584 0.90090 0.99610 3.05870 -1.19775 -1.03890 1.02370 3.05044 -0.35395 2.76183 2.78202 -0.38539 3.13840 0.00513 0.02146 -3.11182 -3.13212 -0.03624 -0.01679 3.07910 -0.00969 3.13491 3.12329 -0.01529 0.00038 3.13008 -3.09638 0.03332 -0.00696 -3.13775 3.13162 0.00083 0.01158 -3.14080 -3.11810 0.01271 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00004 0.00003 0.00001 0.00003 0.00006 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 0.00002 -0.00005 0.00003 0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00052 -0.00048 -0.00050 -0.00069 -0.00065 -0.00067 -0.00008 -0.00006 0.00007 0.00010 -0.00037 -0.00037 -0.00037 -0.00045 -0.00045 -0.00045 -0.00051 -0.00051 -0.00056 -0.00051 -0.00051 -0.00056 -0.00054 -0.00054 -0.00059 -0.00040 -0.00042 -0.00038 -0.00043 -0.00045 -0.00041 -0.00036 -0.00039 -0.00034 0.00058 0.00064 0.00055 0.00062 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00001 0.00003 0.00008 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00002 0.00007 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00017 0.00015 0.00010 0.00008 0.00040 0.00040 0.00041 0.00046 0.00046 0.00046 0.00003 0.00007 -0.00002 0.00003 0.00007 -0.00002 0.00006 0.00010 0.00000 0.00016 0.00022 0.00016 0.00013 0.00020 0.00014 0.00015 0.00021 0.00015 0.00045 0.00039 0.00047 0.00041 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00010 0.00004 0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 0.00009 0.00003 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00003 -0.00007 0.00008 -0.00001 0.00001 -0.00006 0.00004 0.00000 0.00009 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00058 -0.00053 -0.00054 -0.00068 -0.00063 -0.00064 0.00009 0.00009 0.00018 0.00018 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00048 -0.00044 -0.00058 -0.00048 -0.00043 -0.00058 -0.00049 -0.00044 -0.00058 -0.00024 -0.00021 -0.00022 -0.00029 -0.00026 -0.00027 -0.00021 -0.00018 -0.00019 0.00102 0.00103 0.00102 0.00103 0.00001 -0.00003 0.00000 -0.00004 -0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00007 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 2.40492 2.78463 2.62310 1.92762 2.78415 1.93578 1.93399 2.92267 2.91638 2.09817 2.08713 2.09434 2.08473 2.09384 2.11885 2.85409 2.67999 2.68345 2.66488 2.06907 2.66935 2.07319 2.67438 2.07020 2.67253 2.07046 2.07064 2.12632 2.07076 2.07970 1.99388 2.01153 1.96175 1.98394 1.88071 1.91909 1.90339 1.90548 1.86751 1.98321 1.89620 1.85594 1.92317 1.91079 1.89149 1.92843 1.87857 1.99048 1.90527 1.89325 1.86548 2.12788 2.12405 2.03124 2.04758 2.15555 2.07977 2.10276 2.05949 2.12091 2.10047 2.10777 2.07406 2.09642 2.09246 2.09429 2.09644 2.09181 2.09488 2.09030 2.09767 2.09516 1.72450 -2.41128 -0.37866 -1.29465 0.85276 2.88538 -0.00746 3.13978 3.01108 -0.12487 -1.02523 -3.10412 1.11267 2.94692 0.86803 -1.19836 1.12301 -1.00953 -3.08822 -3.04871 1.10192 -0.97676 -1.01909 3.13155 1.05286 3.09451 -1.12604 0.90069 0.99581 3.05844 -1.19801 -1.03911 1.02352 3.05025 -0.35293 2.76286 2.78303 -0.38436 3.13842 0.00509 0.02146 -3.11186 -3.13215 -0.03621 -0.01681 3.07913 -0.00967 3.13489 3.12335 -0.01527 0.00039 3.13010 -3.09643 0.03329 -0.00698 -3.13775 3.13164 0.00087 0.01159 -3.14080 -3.11810 0.01269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002179 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540169e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 5 7 20 6 23 24 5 6 14 15 16 17 18 19 8 9 10 11 21 12 22 13 25 13 26 27 1.2726 1.4735 1.3881 1.0201 1.4733 1.0244 1.0234 1.5467 1.5433 1.1103 1.1044 1.1083 1.1032 1.108 1.1212 1.5103 1.4182 1.42 1.4102 1.0949 1.4126 1.0971 1.4152 1.0955 1.4142 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 23 5 5 5 6 6 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 20 20 23 24 24 6 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 8 8 9 10 10 11 21 21 12 22 22 13 25 25 13 26 26 12 27 27 121.8252 118.6515 119.1558 114.2407 115.2517 112.3995 113.6696 107.7542 109.9547 109.0583 109.1778 107.0028 113.631 108.6483 106.3422 110.1845 109.4786 108.371 110.4917 107.6316 114.0476 109.1646 108.4741 106.885 121.9152 121.7009 116.3831 117.3219 123.4989 119.163 120.4782 118.0032 121.5168 120.3477 120.7615 118.8401 120.1165 119.889 119.9943 120.1168 119.8527 120.027 119.7657 120.1875 120.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 20 20 20 5 5 20 20 23 23 23 24 24 24 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 2 2 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 16 17 4 16 17 1 8 1 8 4 18 19 4 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 9 10 9 10 11 21 11 21 12 22 12 22 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 98.8394 -138.1255 -21.6644 -74.1393 48.8958 165.3569 -0.4322 179.8906 172.5121 -7.1651 -58.7436 -177.8552 63.7493 168.8456 49.7341 -68.6614 64.3716 -57.8171 -176.9084 -174.651 63.1603 -55.9311 -58.3618 179.4495 60.3582 177.3162 -64.5058 51.618 57.0723 175.2503 -68.6259 -59.5243 58.6536 174.7775 -20.2801 158.241 159.3978 -22.081 179.8174 0.2938 1.2296 -178.294 -179.4575 -2.0762 -0.9621 176.4192 -0.5554 179.6173 178.9512 -0.8762 0.0215 179.3403 -177.4096 1.9091 -0.3985 -179.7795 179.4286 0.0476 0.6637 -179.9544 -178.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283519 0.000000 6.247620 4.449836 0.000000 3.926352 2.500658 2.474366 0.000000 2.800021 1.483194 3.846595 1.533778 0.000000 5.150070 3.226360 1.493197 1.536435 2.550314 0.000000 1.219889 1.397903 5.655372 3.574167 2.503563 4.540656 0.000000 2.405911 2.438928 6.466189 4.734323 3.830905 5.459618 1.499795 0.000000 3.047204 3.538194 7.104820 5.489060 4.821691 6.312532 2.494767 1.401019 0.000000 3.491707 3.034627 6.976098 5.462852 4.476579 5.885466 2.523726 1.400453 2.431719 0.000000 4.383905 4.722565 8.113986 6.723292 6.095290 7.388944 3.782323 2.419342 1.397791 2.802098 0.000000 4.701818 4.360214 8.004944 6.703825 5.827849 7.031246 3.801268 2.418779 2.801615 1.397837 2.424841 0.000000 5.061654 5.053609 8.521229 7.251805 6.518974 7.705347 4.290740 2.791294 2.422749 2.423182 1.398879 1.399110 0.000000 4.411710 3.413480 2.781511 1.107625 2.167691 2.181582 4.330131 5.615100 6.306309 6.428058 7.599219 7.701838 8.215831 0.000000 3.845691 2.642158 2.629046 1.111810 2.185927 2.177065 3.458052 4.449531 4.947899 5.343859 6.151539 6.475505 6.822338 1.759734 0.000000 3.509738 2.117497 4.133668 2.196366 1.112958 2.686379 3.203434 4.444879 5.602413 4.808662 6.808226 6.174265 7.050482 2.673186 3.104159 0.000000 2.330128 2.126118 4.648522 2.185813 1.119913 3.487092 2.559912 4.046448 4.910144 4.877366 6.266474 6.241109 6.831990 2.370920 2.660197 1.788186 0.000000 5.092531 2.915016 2.109783 2.186163 2.760138 1.113228 4.258271 4.921943 5.822776 5.154812 6.766729 6.205922 6.933753 3.104546 2.582643 2.865543 3.841206 0.000000 5.610360 3.728984 2.186428 2.182552 2.832471 1.111800 5.081702 6.088775 7.081269 6.389099 8.176114 7.588564 8.399563 2.513811 3.098474 2.530484 3.711359 1.783889 0.000000 3.187967 1.014272 4.123660 2.720423 2.139188 2.985991 2.109664 2.602268 3.670258 2.903507 4.662869 4.090648 4.833595 3.782332 2.782207 2.590003 3.018485 2.354757 3.581912 0.000000 2.909505 3.771914 7.039004 5.351337 4.827036 6.358198 2.688986 2.163107 1.091297 3.418356 2.165775 3.892773 3.414552 6.034744 4.688750 5.742127 4.745559 6.036099 7.178998 4.058523 0.000000 3.696863 2.895656 6.810012 5.308555 4.201841 5.588010 2.741952 2.164801 3.419211 1.089685 3.891703 2.161038 3.411294 6.264034 5.409671 4.284589 4.691687 4.842567 5.919601 2.747161 4.317490 0.000000 6.544171 4.982584 1.015388 2.667486 4.140099 2.083444 6.121625 7.073426 7.669281 7.699191 8.757800 8.786774 9.266328 2.550798 2.858081 4.440409 4.755490 2.969000 2.534163 4.828430 7.484269 7.542469 0.000000 7.093109 5.145895 1.015527 3.364374 4.609554 2.077088 6.418668 7.138481 7.827391 7.496639 8.753507 8.463290 9.043112 3.681202 3.599504 4.724195 5.489426 2.431236 2.446988 4.691997 7.850092 7.257357 1.632491 0.000000 5.117487 5.625597 8.764144 7.446373 6.932869 8.163268 4.651421 3.406956 2.157833 3.891205 1.089116 3.411781 2.160963 8.271125 6.762246 7.722663 7.038459 7.585521 9.013857 5.583704 2.493154 4.980788 9.368722 9.427004 0.000000 5.596801 5.079876 8.585593 7.416258 6.512112 7.582296 4.679130 3.406353 3.890385 2.158039 3.411065 1.088797 2.160316 8.439260 7.281244 6.709743 6.998909 6.680382 8.050240 4.720603 4.981498 2.487548 9.418315 8.945162 4.310380 0.000000 6.131180 6.116307 9.425707 8.281627 7.588088 8.667576 5.380130 3.880713 3.409225 3.409584 2.159727 2.159933 1.089420 9.260613 7.823193 8.100804 7.920194 7.848642 9.372040 5.836166 4.314190 4.310047 10.201052 9.900284 2.488128 2.487287 0.000000 1.5004623 0.3312816 0.3076170 -9.92770 -9.91557 -9.91051 -9.90902 -9.90851 -9.90796 -9.90755 -9.89822 -0.96579 -0.83698 -0.80807 -0.78921 -0.70782 -0.68619 -0.68425 -0.61182 -0.56998 -0.55416 -0.53715 -0.52389 -0.49018 -0.44481 -0.44222 -0.42622 -0.41449 -0.40228 -0.39637 -0.38378 -0.38138 -0.37702 -0.35110 -0.34813 -0.33123 -0.32341 -0.31531 -0.30549 -0.30325 -0.29787 -0.23526 -0.23448 -0.21122 -0.20030 -0.18494 -0.05096 -0.04081 0.00276 0.05776 0.06290 0.09054 0.09653 0.10002 0.11406 0.11916 0.12965 0.13086 0.13879 0.14088 0.14922 0.15604 0.16197 0.17081 0.17618 0.19223 0.20597 0.21300 0.21968 0.22955 0.24596 0.25976 0.26451 0.27479 0.28153 0.28382 0.28871 0.30285 0.30973 0.31974 0.33192 0.34187 0.35213 0.35551 0.36152 0.36861 0.37902 0.38946 0.39312 0.40167 0.40785 0.41881 0.43202 0.43876 0.44923 0.45947 0.47792 0.48038 0.48571 0.50242 0.52197 0.55580 0.57105 0.58028 0.61270 0.61758 0.63668 0.64519 0.66342 0.67036 0.70210 0.74287 0.75333 0.78220 0.81660 0.83738 0.87493 0.87682 0.91007 0.91300 0.92038 0.94763 0.96005 0.96576 0.97360 0.99128 1.01269 1.04104 1.05824 1.08004 1.10089 1.12676 1.13240 1.15986 1.18762 1.22127 1.23938 1.31221 1.32552 1.42575 1.45171 1.48533 1.69942 22.28902 22.49020 22.51151 22.55454 22.58500 22.59484 22.65544 22.66035 22.68058 22.78995 31.46721 31.47932 41.56484 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72803 -14.01567 -13.97689 -9.99326 -9.92939 -9.92770 -9.91557 -9.91051 -9.90902 -9.90851 -9.90796 -9.90755 -9.89822 -0.96579 -0.83698 -0.80807 -0.78921 -0.70782 -0.68619 -0.68425 -0.61182 -0.56998 -0.55416 -0.53715 -0.52389 -0.49018 -0.44481 -0.44222 -0.42622 -0.41449 -0.40228 -0.39637 -0.38378 -0.38138 -0.37702 -0.35110 -0.34813 -0.33123 -0.32341 -0.31531 -0.30549 -0.30325 -0.29787 -0.23526 -0.23448 -0.21122 -0.20030 -0.18494 -0.05096 -0.04081 0.00276 0.05776 0.06290 0.09054 0.09653 0.10002 0.11406 0.11916 0.12965 0.13086 0.13879 0.14088 0.14922 0.15604 0.16197 0.17081 0.17618 0.19223 0.20597 0.21300 0.21968 0.22955 0.24596 0.25976 0.26451 0.27479 0.28153 0.28382 0.28871 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-0.51805 0.63640 -0.02272 0.03745 0.16664 -0.09828 -1.32878 -1.17458 -1.93189 0.01285 -0.49981 0.61997 3.38693 0.11213 0.42379 0.03225 -0.43290 -2.29634 -0.02565 -0.08267 0.02124 0.10028 -0.00837 -0.09521 -0.03071 -0.01646 0.04353 0.00329 -0.02583 -0.00467 0.00633 0.00354 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13243 0.85926 0.97004 0.84018 1.30476 1.06760 1.04168 0.43560 0.19934 0.37776 1.15921 0.83116 0.82744 0.70671 0.95556 0.97514 1.16954 0.12604 0.14614 0.48199 1.15943 0.83099 0.84652 0.79379 1.03809 0.94739 1.06456 0.31019 0.15616 0.39139 1.17429 0.81423 0.72686 0.60844 0.89974 0.87220 0.89452 0.15734 0.08291 0.15490 1.17430 0.81430 0.72788 0.64197 0.77458 0.94319 0.91549 0.04172 0.18201 0.14392 1.17437 0.81431 0.73263 0.61557 0.88420 0.88524 0.84340 0.18718 0.13356 0.11851 1.17446 0.81397 0.79133 0.24673 0.89793 0.87319 0.75110 0.09242 0.06101 0.17456 1.17432 0.81390 0.75713 0.42005 0.88504 0.83778 0.90129 -0.01092 0.06452 -0.13229 1.17437 0.81400 0.75442 0.54831 0.88423 0.83802 0.90075 0.10128 0.20666 0.16287 1.17436 0.81403 0.75269 0.53600 0.89600 0.82364 0.90952 0.14494 0.15876 0.19488 1.17439 0.81413 0.75709 0.50496 0.88776 0.82554 0.90741 0.08022 0.12495 0.14529 1.17439 0.81413 0.75674 0.50066 0.88642 0.83259 0.90173 0.04924 0.20332 0.10034 1.17440 0.81415 0.75743 0.51192 0.90166 0.82887 0.88714 0.17199 0.16559 0.01934 0.51325 0.28562 0.50601 0.25286 0.51224 0.28101 0.50078 0.24362 0.51622 0.29139 0.51617 0.29142 0.49921 0.19657 0.51541 0.22636 0.51789 0.22492 0.51099 0.23223 0.51256 0.22358 0.51869 0.24691 0.51905 0.24801 0.51869 0.24735 1.9660 -3.5495 -0.8043 4.1365 -55.3011 -85.4315 -76.8233 2.1707 -5.7538 7.2184 17.2176 -12.9129 -4.3047 2.1707 -5.7538 7.2184 53.9721 -23.1111 14.6648 4.8716 -29.1822 11.7286 -24.9304 8.7887 3.3119 0.0614 -3124.7659 -688.7928 -400.9544 21.4969 -26.0253 35.9223 43.2342 -44.3285 48.9592 -667.6503 -709.2263 -182.8259 45.0254 -9.9900 48.0348 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326843 0.000000 5.866742 4.479609 0.000000 3.674219 2.527957 2.478775 0.000000 2.843128 1.473539 3.872869 1.546658 0.000000 4.815448 3.125715 1.473307 1.543292 2.586587 0.000000 1.272643 1.388082 5.453206 3.449020 2.501055 4.252506 0.000000 2.433247 2.463936 6.386023 4.720167 3.851027 5.209341 1.510306 0.000000 2.865194 3.712746 7.294473 5.693941 4.978487 6.272461 2.501679 1.418165 0.000000 3.706010 2.948346 6.751265 5.336176 4.409387 5.497793 2.581653 1.420037 2.447524 0.000000 4.266456 4.896565 8.364832 6.958847 6.255315 7.367386 3.811699 2.455327 1.410208 2.825647 0.000000 4.872159 4.347956 7.900289 6.672736 5.814965 6.724335 3.866179 2.457383 2.824932 1.412552 2.447487 0.000000 5.100253 5.154972 8.637106 7.383935 6.610148 7.566109 4.348462 2.839640 2.448323 2.449519 1.415214 1.414247 0.000000 4.343258 3.451541 2.701027 1.110298 2.161530 2.175669 4.331133 5.699448 6.642892 6.351906 7.953011 7.714867 8.426272 0.000000 3.328697 2.784114 2.719916 1.104449 2.185840 2.172879 3.300229 4.523146 5.263759 5.351519 6.541893 6.616370 7.132354 1.780374 0.000000 3.757165 2.108070 4.173481 2.191646 1.108271 2.830056 3.300161 4.506018 5.758324 4.790010 6.959652 6.184473 7.144065 2.519737 3.104351 0.000000 2.400014 2.074409 4.653114 2.178791 1.103199 3.526633 2.553597 4.038467 4.989480 4.825549 6.344100 6.217688 6.869567 2.458479 2.518368 1.793318 0.000000 4.638149 2.842732 2.094577 2.175356 2.866411 1.108016 3.872101 4.554512 5.596352 4.724679 6.569839 5.849725 6.680737 3.088182 2.489952 3.228789 3.865294 0.000000 5.353650 3.389436 2.184975 2.176137 2.759489 1.121239 4.695966 5.629052 6.835112 5.712313 7.896217 6.950899 7.948868 2.555678 3.089098 2.541257 3.762243 1.790688 0.000000 3.226649 1.020057 4.434164 2.964058 2.157137 3.044316 2.084928 2.601245 3.951542 2.598688 4.931275 3.934250 4.927209 3.950815 3.324529 2.456946 2.987047 2.515204 3.164834 0.000000 2.513722 3.986467 7.331634 5.637558 5.030195 6.414838 2.652125 2.160580 1.094904 3.428585 2.191300 3.919405 3.450382 6.492743 5.058961 5.927930 4.853133 5.860133 7.079704 4.447417 0.000000 4.051795 2.687098 6.404843 5.041289 4.039799 5.063872 2.832764 2.194019 3.448697 1.097084 3.921793 2.166549 3.434923 6.014384 5.279071 4.186377 4.602060 4.354522 5.079133 2.097928 4.340703 0.000000 6.307013 5.051781 1.024372 2.736079 4.177213 2.111693 6.038216 7.113046 8.024942 7.546820 9.167629 8.756621 9.498499 2.522934 3.058839 4.385910 4.821904 2.988217 2.569246 5.127311 7.981171 7.168246 0.000000 6.645774 5.114431 1.023426 3.402297 4.685941 2.122379 6.108218 6.873027 7.780430 7.087902 8.737581 8.132034 8.897127 3.696765 3.624790 4.907929 5.551536 2.398054 2.610973 4.888979 7.906386 6.713410 1.701683 0.000000 4.920830 5.847367 9.150985 7.775287 7.144727 8.240732 4.675941 3.446075 2.174513 3.921141 1.095500 3.440769 2.180150 8.741882 7.251339 7.912261 7.148519 7.453405 8.841745 5.951748 2.528573 5.017176 9.942777 9.528334 0.000000 5.833555 5.018814 8.391518 7.318869 6.450554 7.202788 4.754196 3.448385 3.920455 2.176349 3.441201 1.095644 2.179748 8.356238 7.373640 6.670784 6.947323 6.303959 7.300808 4.442925 5.014793 2.487358 9.266512 8.530147 4.347376 0.000000 6.170870 6.228585 9.589140 8.442254 7.690363 8.553866 5.444049 3.935374 3.441629 3.442098 2.182417 2.180006 1.095735 9.495952 8.180076 8.197946 7.963636 7.625906 8.924285 5.944980 4.360318 4.336324 10.479248 9.786540 2.513840 2.511140 0.000000 1.5663064 0.3327424 0.3078915 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5169 LenP2D= 17372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.152015311035 -573.123611235000 0.028404076035 -573.324622636763 -0.201011401763 -573.307950816771 0.016671819992 -573.412344624850 -0.104393808079 -573.430390416751 -0.018045791901 -573.430803385831 -0.000412969081 -573.430917242562 -0.000113856730 -573.430925624173 -0.000008381611 -573.430789710436 0.000135913737 -573.430789858194 -0.000000147758 -573.430789891665 -0.000000033471 -573.430789946911 -0.000000055246 -573.430789960922 -0.000000014011 -573.430789961278 -0.000000000356 -573.430789961331 -0.000000000053 -573.430789961337 -0.000000000005 -573.430789961 17 5.710006318141e+02 -2.814425619168e+03 9.307012675431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.73493588e-01 -1.39647895e+00 -3.16417290e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002085653 0.070294378 0.006184911 0.008178441 0.010099492 -0.000016345 -0.007830143 0.001255759 -0.009439673 0.001421635 -0.000172787 0.003966197 -0.004196992 0.009861038 -0.005400533 -0.000670244 -0.005428143 0.010501753 0.003396431 -0.062741537 -0.008310845 0.010999249 0.004864416 0.000546667 -0.000227475 0.006351553 0.006609286 0.004245436 -0.004224035 -0.006200745 -0.004094831 0.002880442 0.008966590 -0.004431538 -0.006350978 -0.006874112 -0.009868353 -0.005850181 0.001016575 0.002763033 -0.000708615 -0.002461117 -0.000309033 -0.001589113 -0.004214262 0.001871632 0.000174511 0.002534858 -0.005741475 -0.011084170 -0.000455899 0.001382256 0.002082860 0.000684538 0.000661927 0.002374764 -0.002953586 -0.004897102 -0.005973722 0.000319026 0.001557320 0.001869281 0.001148201 0.002462901 -0.000279155 -0.003378678 0.007322126 0.011316628 0.006290569 0.002009166 -0.014731642 -0.000098216 -0.002267794 0.000447975 0.003768310 -0.001979089 -0.002721618 -0.003325725 -0.003843137 -0.002017399 0.000592255 0.070294378 0.011697130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.442656832693 -573.442699722140 -0.000042889448 -573.442699859689 -0.000000137548 -573.442699903445 -0.000000043756 -573.442699943451 -0.000000040006 -573.442699946081 -0.000000002630 -573.442699946255 -0.000000000175 -573.442699946317 -0.000000000062 -573.442699946327 -0.000000000010 -573.442699946 9 5.705193804220e+02 -2.811029883711e+03 9.293307843912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725333 -14.023910 -13.971820 -9.996875 -9.930773 -9.923597 -9.923295 -9.920101 -9.916466 -9.916006 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0.811513 0.846841 0.886554 0.895091 0.908149 0.919184 0.929264 0.944014 0.956954 0.970022 0.979047 0.992314 1.020097 1.038097 1.061674 1.075988 1.119707 1.126699 1.145287 1.166670 1.209588 1.231391 1.255076 1.289762 1.313567 1.410198 1.466503 1.482140 1.707191 22.275776 22.493520 22.497556 22.547759 22.584252 22.595975 22.652122 22.656063 22.671827 22.768064 31.466940 31.495399 41.571203 29.117748 22.045717 22.050066 15.957233 15.958924 15.960594 15.954037 15.954977 15.955893 15.956266 15.955847 15.954562 15.957434 2.434379 2.097045 1.779743 1.508141 1.558426 1.612116 1.618523 1.589922 1.580597 1.458544 1.476385 1.494169 1.125867 1.119309 1.287150 1.399717 1.283008 1.344554 1.325792 1.239924 1.286240 1.226489 1.320088 1.949702 1.227850 1.435121 1.427770 1.407193 1.129942 1.350404 1.163899 1.293668 1.973039 2.344861 1.610817 1.639459 1.379740 1.915625 1.358381 1.175010 1.213394 1.480825 1.375890 1.307169 1.193321 1.156165 1.111849 1.327501 1.197172 1.313047 1.308346 1.295880 1.438588 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C C C C C C C C C C H H H H H H H H H H H H H H -0.228644 -0.378923 -0.538522 -0.385436 -0.359367 -0.388981 0.123298 0.289168 -0.384922 -0.404830 -0.221743 -0.219590 -0.232505 0.201129 0.241135 0.206750 0.255606 0.192389 0.192407 0.304216 0.258228 0.257195 0.256783 0.263856 0.234408 0.232939 0.233955 0.00000 -9.92360 -9.92330 -9.92010 -9.91647 -9.91601 -9.91288 -9.90952 -9.89241 -0.93841 -0.83991 -0.79762 -0.78385 -0.70495 -0.68339 -0.68088 -0.61334 -0.57107 -0.55313 -0.53626 -0.52141 -0.49006 -0.44676 -0.44471 -0.42708 -0.41086 -0.40663 -0.39187 -0.38098 -0.38038 -0.36462 -0.36078 -0.34442 -0.33413 -0.31823 -0.31107 -0.30621 -0.29852 -0.29690 -0.23543 -0.23146 -0.21281 -0.19786 -0.17388 -0.06999 -0.04561 0.01225 0.04865 0.06281 0.09217 0.10015 0.10171 0.11930 0.12461 0.13009 0.13451 0.13485 0.13696 0.15526 0.15888 0.16467 0.17059 0.18396 0.19816 0.20612 0.21042 0.21813 0.22529 0.23792 0.25698 0.26192 0.27047 0.27720 0.28099 0.28774 0.30126 0.30787 0.31902 0.32947 0.34540 0.34913 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72533 -14.02391 -13.97182 -9.99687 -9.93077 -9.92360 -9.92330 -9.92010 -9.91647 -9.91601 -9.91288 -9.90952 -9.89241 -0.93841 -0.83991 -0.79762 -0.78385 -0.70495 -0.68339 -0.68088 -0.61334 -0.57107 -0.55313 -0.53626 -0.52141 -0.49006 -0.44676 -0.44471 -0.42708 -0.41086 -0.40663 -0.39187 -0.38098 -0.38038 -0.36462 -0.36078 -0.34442 -0.33413 -0.31823 -0.31107 -0.30621 -0.29852 -0.29690 -0.23543 -0.23146 -0.21281 -0.19786 -0.17388 -0.06999 -0.04561 0.01225 0.04865 0.06281 0.09217 0.10015 0.10171 0.11930 0.12461 0.13009 0.13451 0.13485 0.13696 0.15526 0.15888 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2.75561 -0.04436 -1.11243 0.80978 -2.37445 0.03407 0.07298 0.46179 -0.15238 0.31583 -0.24978 -0.41375 -0.23037 -0.37094 -0.19013 -0.47093 -0.41698 -0.28720 0.40175 0.60986 -0.09989 -0.64385 -0.03026 0.29731 -0.19722 0.37664 0.02941 1.15144 2.62872 -0.07520 0.11003 -1.11368 1.36403 2.39496 1.18749 0.26729 -0.05115 -1.43173 -1.76569 -0.04224 -0.07071 0.03103 0.09802 -0.00372 -0.07991 -0.01608 -0.02014 0.06290 0.00741 -0.03149 -0.00113 -0.00850 -0.00306 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13252 0.85920 0.97131 0.86371 1.29478 1.03208 1.05014 0.45082 0.26224 0.36471 1.15916 0.83116 0.82350 0.71248 0.97344 1.00823 1.12644 0.15149 0.20535 0.39511 1.15928 0.83124 0.82996 0.76281 0.96478 0.96054 1.15688 0.22354 0.18978 0.49544 1.17431 0.81422 0.72895 0.59896 0.88992 0.86043 0.90610 0.14501 0.06064 0.17109 1.17431 0.81428 0.73091 0.63500 0.77499 0.93891 0.92206 0.05045 0.18114 0.16648 1.17436 0.81436 0.73157 0.60616 0.86106 0.88572 0.86854 0.15108 0.12673 0.14249 1.17453 0.81403 0.79032 0.23985 0.88527 0.83617 0.76856 0.09155 0.08384 0.14850 1.17437 0.81392 0.75536 0.46278 0.88477 0.83966 0.87541 -0.01895 0.03149 -0.08896 1.17441 0.81402 0.75578 0.56306 0.88949 0.84467 0.86997 0.06233 0.19226 0.18428 1.17439 0.81405 0.75093 0.55411 0.90291 0.83027 0.87742 0.13302 0.15510 0.16421 1.17442 0.81415 0.75625 0.52468 0.90248 0.83055 0.87162 0.08314 0.11168 0.15267 1.17442 0.81415 0.75561 0.52038 0.88987 0.84085 0.87359 0.02230 0.20268 0.14240 1.17444 0.81417 0.75843 0.52351 0.91089 0.83148 0.85427 0.15703 0.14179 0.06169 0.51212 0.29905 0.50985 0.23886 0.51399 0.28041 0.50772 0.23318 0.51685 0.27903 0.51433 0.31474 0.49856 0.20074 0.50970 0.21523 0.51739 0.26719 0.50234 0.23676 0.50305 0.22318 0.51546 0.25280 0.51583 0.25609 0.51552 0.25291 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.281505 -0.386377 -0.574265 -0.349637 -0.388526 -0.362077 0.167381 0.270136 -0.350274 -0.356405 -0.221635 -0.236256 -0.227703 0.188832 0.251289 0.205607 0.259105 0.204113 0.170931 0.300705 0.275073 0.215423 0.260893 0.273764 0.231747 0.228080 0.231579 0.00000 3.63154287e-01 -1.53021791e+00 -1.00318322e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9230 -3.8894 -2.5498 4.7414 -58.2742 -81.6383 -78.0349 -0.3415 -7.4545 2.6959 14.3749 -8.9892 -5.3857 -0.3415 -7.4545 2.6959 14.1437 -20.1223 -2.0645 5.1009 -24.6066 1.0917 -25.5416 5.0528 -5.9860 -9.3998 -3200.0636 -650.5979 -372.6298 8.4913 -67.3944 -14.6615 -41.9042 -32.9147 0.0406 -655.7106 -737.8181 -166.6784 14.6815 20.2198 26.8180 0 -573.4426999 6.455E-9 9.937E-6 10.6874031,-6.68324,-4.0041631,-0.2539262,-5.5422179,2.0043174 C01 [X(C10H14N2O1)] 0.3631543 -1.5302179 -1.0031832 @ -0.000010767 -0.000007536 -0.000002298 -0.000015857 0.000001692 -0.000002047 -0.000001426 -0.000002239 0.000006135 -0.000016837 0.000002427 -0.000026590 0.000045559 -0.000010434 -0.000002682 -0.000004709 0.000000292 0.000005034 0.000009716 0.000024767 0.000007530 0.000006877 -0.000016493 -0.000014370 -0.000019018 0.000008681 0.000007147 0.000013942 0.000012005 0.000011848 0.000011496 0.000018281 0.000005386 -0.000011207 -0.000002681 0.000007306 0.000000490 -0.000001511 0.000001587 0.000004990 -0.000006651 -0.000003356 0.000002650 0.000000177 0.000004136 -0.000004129 -0.000010986 -0.000009205 -0.000013445 -0.000012773 -0.000005110 -0.000003747 0.000001830 0.000000090 -0.000001676 -0.000010443 -0.000002762 0.000004114 -0.000000243 -0.000002549 0.000005878 0.000007671 -0.000001193 -0.000005820 -0.000008386 0.000001181 0.000002826 0.000000214 -0.000003251 0.000000503 -0.000003374 -0.000000267 0.000002299 0.000008607 0.000003211 -0.000001304 0.000000594 0.000007300 -0.000001397 0.000006511 0.000007788 164.11979999999994 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238993 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16317.inp" -scrdir="/scratch/" chk=000238993-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238993 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000046 0.091642 0.033237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.466249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.7370480922 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326842 0.000000 5.866743 4.479609 0.000000 3.674219 2.527957 2.478776 0.000000 2.843128 1.473538 3.872870 1.546658 0.000000 4.815449 3.125716 1.473306 1.543292 2.586587 0.000000 1.272643 1.388081 5.453206 3.449019 2.501055 4.252506 0.000000 2.433247 2.463936 6.386024 4.720167 3.851027 5.209342 1.510306 0.000000 2.865193 3.712746 7.294473 5.693940 4.978487 6.272461 2.501679 1.418164 0.000000 3.706010 2.948346 6.751266 5.336175 4.409387 5.497794 2.581652 1.420037 2.447524 0.000000 4.266456 4.896565 8.364832 6.958846 6.255315 7.367386 3.811699 2.455326 1.410209 2.825646 0.000000 4.872158 4.347957 7.900289 6.672736 5.814965 6.724336 3.866179 2.457383 2.824931 1.412552 2.447486 0.000000 5.100252 5.154972 8.637106 7.383934 6.610148 7.566109 4.348462 2.839640 2.448323 2.449519 1.415213 1.414247 0.000000 4.343259 3.451540 2.701027 1.110298 2.161530 2.175669 4.331133 5.699449 6.642892 6.351906 7.953011 7.714868 8.426272 0.000000 3.328697 2.784114 2.719916 1.104449 2.185840 2.172879 3.300228 4.523145 5.263758 5.351518 6.541892 6.616370 7.132353 1.780375 0.000000 3.757165 2.108070 4.173481 2.191645 1.108271 2.830056 3.300162 4.506018 5.758324 4.790010 6.959652 6.184474 7.144065 2.519737 3.104351 0.000000 2.400014 2.074408 4.653115 2.178791 1.103199 3.526634 2.553597 4.038467 4.989480 4.825549 6.344099 6.217688 6.869567 2.458480 2.518368 1.793318 0.000000 4.638149 2.842733 2.094578 2.175356 2.866411 1.108017 3.872101 4.554512 5.596351 4.724679 6.569839 5.849725 6.680737 3.088182 2.489951 3.228789 3.865294 0.000000 5.353649 3.389436 2.184975 2.176136 2.759488 1.121238 4.695965 5.629052 6.835111 5.712313 7.896217 6.950900 7.948867 2.555677 3.089098 2.541257 3.762243 1.790688 0.000000 3.226649 1.020058 4.434165 2.964058 2.157138 3.044317 2.084928 2.601245 3.951542 2.598687 4.931275 3.934250 4.927208 3.950815 3.324529 2.456946 2.987047 2.515205 3.164835 0.000000 2.513721 3.986467 7.331634 5.637557 5.030195 6.414838 2.652125 2.160580 1.094905 3.428585 2.191301 3.919406 3.450382 6.492742 5.058960 5.927930 4.853132 5.860133 7.079704 4.447417 0.000000 4.051795 2.687098 6.404843 5.041289 4.039800 5.063873 2.832764 2.194019 3.448696 1.097083 3.921792 2.166549 3.434922 6.014384 5.279070 4.186377 4.602061 4.354522 5.079134 2.097928 4.340703 0.000000 6.307013 5.051781 1.024371 2.736080 4.177213 2.111692 6.038215 7.113046 8.024942 7.546820 9.167629 8.756621 9.498499 2.522934 3.058840 4.385910 4.821904 2.988217 2.569245 5.127311 7.981170 7.168246 0.000000 6.645774 5.114431 1.023426 3.402298 4.685941 2.122378 6.108217 6.873027 7.780430 7.087902 8.737580 8.132034 8.897126 3.696765 3.624790 4.907929 5.551536 2.398054 2.610973 4.888979 7.906385 6.713410 1.701684 0.000000 4.920829 5.847367 9.150986 7.775287 7.144727 8.240733 4.675941 3.446074 2.174512 3.921141 1.095501 3.440768 2.180149 8.741882 7.251339 7.912261 7.148518 7.453405 8.841744 5.951748 2.528573 5.017175 9.942777 9.528334 0.000000 5.833555 5.018814 8.391518 7.318869 6.450554 7.202788 4.754196 3.448386 3.920455 2.176350 3.441201 1.095644 2.179749 8.356238 7.373639 6.670784 6.947323 6.303959 7.300808 4.442924 5.014794 2.487357 9.266511 8.530146 4.347376 0.000000 6.170869 6.228585 9.589140 8.442254 7.690363 8.553866 5.444049 3.935375 3.441629 3.442099 2.182416 2.180007 1.095735 9.495953 8.180076 8.197946 7.963636 7.625906 8.924285 5.944980 4.360319 4.336324 10.479248 9.786540 2.513840 2.511141 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,8,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s2;s9;s10;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5663066 0.3327424 0.3078915 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= 5671 NPrTT= 28756 LenC2= 5169 LenP2D= 17372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.162359518483 -573.241521192342 -0.079161673859 -573.281505524948 -0.039984332606 -572.936077581605 0.345427943343 -573.419331662180 -0.483254080575 -573.440234257199 -0.020902595019 -573.442707575778 -0.002473318579 -573.442754361739 -0.000046785961 -573.442764529122 -0.000010167383 -573.442766319584 -0.000001790462 -573.442728836602 0.000037482981 -573.442728971339 -0.000000134737 -573.442728904132 0.000000067207 -573.442729001255 -0.000000097124 -573.442729006935 -0.000000005680 -573.442729007016 -0.000000000081 -573.442729007051 -0.000000000035 -573.442729007068 -0.000000000017 -573.442729007 18 5.705191920883e+02 -2.811029766345e+03 9.293307971573e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.46D+02 9.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 8.27D+01 2.22D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.52D-01 6.98D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 8.61D-05 8.38D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.12D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.29D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.59D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.771 14.408 112.939 -15.573 16.394 93.390 253.729 31.641 228.907 -41.192 59.035 171.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.200S 2018-01-10T22:29:27.000+01:00 -18.72533 -14.02391 -13.97182 -9.99687 -9.93077 -9.92360 -9.92330 -9.92011 -9.91647 -9.91601 -9.91289 -9.90953 -9.89241 -0.93841 -0.83991 -0.79761 -0.78387 -0.70494 -0.68338 -0.68088 -0.61334 -0.57107 -0.55313 -0.53626 -0.52141 -0.49008 -0.44676 -0.44471 -0.42708 -0.41086 -0.40663 -0.39187 -0.38098 -0.38037 -0.36462 -0.36077 -0.34442 -0.33412 -0.31823 -0.31106 -0.30621 -0.29852 -0.29689 -0.23542 -0.23146 -0.21280 -0.19786 -0.17388 -0.06999 -0.04561 0.01224 0.04865 0.06280 0.09217 0.10015 0.10169 0.11930 0.12461 0.13008 0.13450 0.13486 0.13696 0.15526 0.15889 0.16467 0.17060 0.18397 0.19817 0.20613 0.21042 0.21812 0.22529 0.23791 0.25699 0.26194 0.27049 0.27719 0.28099 0.28775 0.30129 0.30787 0.31902 0.32949 0.34541 0.34913 0.35308 0.36175 0.36780 0.37583 0.38120 0.38912 0.40266 0.40397 0.41258 0.41597 0.43036 0.44827 0.45630 0.46631 0.47521 0.48711 0.49964 0.51430 0.53535 0.55870 0.58084 0.59568 0.61109 0.62055 0.63175 0.65815 0.70245 0.70910 0.72823 0.75730 0.78664 0.81149 0.84683 0.88656 0.89507 0.90815 0.91918 0.92928 0.94401 0.95696 0.97001 0.97905 0.99232 1.02011 1.03812 1.06167 1.07597 1.11971 1.12668 1.14525 1.16666 1.20958 1.23135 1.25510 1.28976 1.31357 1.41020 1.46654 1.48218 1.70720 22.27577 22.49352 22.49755 22.54775 22.58425 22.59597 22.65212 22.65606 22.67182 22.76806 31.46694 31.49540 41.57120 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.281525 -0.386472 -0.574289 -0.349482 -0.388511 -0.362124 0.167431 0.270167 -0.350213 -0.356434 -0.221662 -0.236245 -0.227712 0.188809 0.251236 0.205596 0.259078 0.204114 0.170955 0.300716 0.275079 0.215407 0.260897 0.273764 0.231754 0.228079 0.231585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.281525 -0.085756 -0.039628 0.090563 0.076163 0.012946 0.167431 0.270167 -0.075134 -0.141028 0.010092 -0.008166 0.003874 0.00000 4.14208134e-01 -1.66566876e+00 -7.30548708e-01 1.63771434e+02 1.44076022e+01 1.12938636e+02 -1.55732984e+01 1.63935697e+01 9.33899346e+01 -5.3434 -0.0008 0.0004 0.0004 6.9039 13.3110 14.4957 39.5924 49.4850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4331 39.4744 49.4492 66.5966 112.1032 144.5776 186.2576 224.9642 232.1140 304.9447 316.1231 388.3131 403.1706 413.9094 487.3774 526.2971 546.5795 569.8312 615.3386 654.0502 686.8714 702.6686 754.7078 791.4054 800.0572 854.8790 879.1273 906.2843 934.3422 983.3666 989.3823 1004.9327 1005.8835 1024.2241 1053.6782 1082.9560 1096.7824 1108.9947 1135.0490 1157.2214 1173.0144 1189.4432 1217.9316 1263.7895 1284.6289 1291.6884 1315.0289 1325.5549 1362.6489 1384.6269 1388.6789 1432.5927 1449.0108 1457.4348 1471.3444 1491.8000 1499.7834 1574.2757 1606.9818 1611.3787 1638.8420 2838.5317 2974.1489 2987.6549 3002.6260 3065.9475 3080.2606 3117.0871 3131.3249 3144.4444 3157.8209 3169.5072 3465.4968 3564.1642 3594.5588 4.1794 5.1565 4.7915 1.7325 3.2956 4.1186 3.2473 3.4559 1.2663 2.6122 3.8558 3.6227 2.8090 3.9724 3.7608 1.7461 1.4293 1.4033 6.3275 5.4381 4.7227 1.5167 1.8419 2.3423 1.7442 1.2558 2.6045 2.0151 1.4439 1.4155 5.3391 1.4197 1.6645 2.3624 2.6952 1.6046 2.5141 2.6656 1.8010 2.0589 1.0584 1.1481 1.2856 2.0623 1.1271 1.3435 1.3304 1.3564 1.2952 9.3058 1.4665 2.1459 1.1502 1.0845 1.9490 1.1230 1.9545 6.3559 6.7475 6.1396 1.0950 1.0716 1.0670 1.0664 1.0843 1.0960 1.0983 1.0869 1.0870 1.0921 1.0957 1.1005 1.0448 1.0771 1.0982 0.0005 0.0047 0.0069 0.0045 0.0244 0.0507 0.0664 0.1030 0.0402 0.1431 0.2270 0.3218 0.2690 0.4010 0.5263 0.2850 0.2516 0.2685 1.4116 1.3706 1.3128 0.4412 0.6181 0.8643 0.6578 0.5407 1.1860 0.9751 0.7427 0.8065 3.0793 0.8448 0.9922 1.4602 1.7630 1.1087 1.7819 1.9315 1.3671 1.6245 0.8580 0.9570 1.1235 1.9406 1.0959 1.3207 1.3555 1.4042 1.4170 10.5116 1.6662 2.5949 1.4229 1.3572 2.4860 1.4725 2.5903 9.2808 10.2663 9.3926 1.7327 5.0873 5.5608 5.6083 5.7596 6.0702 6.1395 6.2222 6.2799 6.3621 6.4377 6.5135 7.3926 8.0617 8.3601 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