Gaussian 09 GINC-KIMIK2070 CBGUSER 000258141 EM64L-G09RevD.01 22-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 204.1405999999999 0 1 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000258141.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 000258141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 14 28 14 6 9 7 10 6 8 17 18 7 11 14 19 20 10 12 13 21 22 23 15 24 16 25 16 26 27 1.3773 0.9948 1.2078 1.3276 1.3926 1.3295 1.3929 1.5049 1.5327 1.1125 1.1151 1.4669 1.491 1.4983 1.1159 1.1135 1.427 1.4296 1.4295 1.1009 1.0986 1.1044 1.3731 1.0911 1.3731 1.0912 1.427 1.0902 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 7 6 6 6 8 8 17 3 3 5 4 4 6 5 5 5 14 14 19 3 3 10 4 4 9 7 7 7 21 21 22 9 9 15 10 10 16 1 1 2 12 12 16 13 13 15 1 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 9 10 8 17 18 17 18 18 5 7 7 6 11 11 14 19 20 19 20 20 10 12 12 9 13 13 21 22 23 22 23 23 15 24 24 16 25 25 2 8 8 16 26 26 15 27 27 112.8456 118.2751 118.3814 110.4115 110.8671 109.9496 110.6547 109.6859 105.146 117.3464 121.3581 121.295 120.9489 118.0193 121.0305 110.9806 110.352 111.3133 110.542 108.8948 104.5744 120.4861 119.8326 119.6813 120.5491 119.8309 119.6199 111.2741 111.9797 111.6842 107.8176 106.6816 107.1304 119.3442 118.4639 122.192 119.3512 118.4353 122.2135 119.7807 109.5883 130.623 120.9764 120.5457 118.4778 121.0269 120.5141 118.4589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 9 9 6 6 10 10 7 7 8 8 17 17 18 18 6 6 6 17 17 17 18 18 18 3 3 5 5 4 4 4 6 6 6 5 5 19 19 20 20 3 3 12 12 3 3 10 10 4 4 9 9 9 9 24 24 10 10 25 25 12 12 26 26 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 6 6 9 9 7 7 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 2 8 5 7 10 12 6 11 9 13 3 7 3 7 3 7 14 19 20 14 19 20 14 19 20 4 11 4 11 21 22 23 21 22 23 1 2 1 2 1 2 4 13 4 13 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 13 27 13 27 0.1639 179.24 -179.5967 0.1401 0.1778 -179.9031 0.2345 -179.3532 0.0828 179.9784 91.2547 -88.4823 -145.7451 34.5179 -29.9065 150.3565 165.8225 -71.284 44.3626 42.6986 165.5921 -78.7612 -72.8596 50.0339 165.6805 -0.3629 179.2123 179.3635 -1.0613 114.2545 -124.998 -4.8449 -65.3328 55.4146 175.5678 156.607 -24.4495 33.8232 -147.2333 -80.5253 98.4182 -0.3016 179.8026 179.7792 -0.1166 -179.836 0.1933 0.0837 -179.8869 -179.8234 0.126 0.0732 -179.9774 -0.0077 -179.9876 179.9617 -0.0181 0.0029 179.9727 -179.9445 0.0254 -0.0365 179.9931 179.9438 -0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6472 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00122 0.00273 0.00789 0.01407 0.01618 0.01636 0.01808 0.01839 0.01917 0.01952 0.01968 0.02059 0.02089 0.02112 0.02162 0.02255 0.02605 0.03762 0.04284 0.04624 0.05292 0.05482 0.07196 0.07480 0.08877 0.09646 0.12558 0.13197 0.14210 0.15999 0.16000 0.16000 0.16029 0.16100 0.16156 0.16322 0.21361 0.21999 0.22010 0.22682 0.23697 0.24490 0.24887 0.24995 0.25000 0.25568 0.25751 0.26038 0.29808 0.31416 0.31975 0.32010 0.32243 0.32336 0.32510 0.33182 0.33281 0.33562 0.33757 0.34016 0.34678 0.34708 0.34771 0.34908 0.37722 0.38844 0.39053 0.41324 0.43797 0.45149 0.48459 0.48574 0.49894 0.51572 0.57265 0.57915 0.94895 RFO step: Lambda=-8.73592794D-09. 1 2 0.00040546 0.00000010 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.65259 1.88203 2.36240 2.55063 2.62550 2.55187 2.62743 2.86533 2.92564 2.08392 2.08442 2.75591 2.85883 2.86512 2.08934 2.09356 2.73360 2.69887 2.69912 2.09119 2.08976 2.07990 2.64233 2.06823 2.64240 2.06814 2.70774 2.07003 2.07006 1.90601 2.05553 2.05553 1.93523 1.94765 1.89310 1.91217 1.89806 1.87596 2.03194 2.12281 2.12820 2.11735 2.04251 2.12330 1.95956 1.92583 1.94883 1.89721 1.88029 1.84778 2.10581 2.08966 2.08771 2.10934 2.08693 2.08692 1.94447 1.95471 1.90149 1.86735 1.89404 1.90036 2.09057 2.06205 2.13057 2.09076 2.06136 2.13106 2.12957 1.93453 2.21906 2.10510 2.09414 2.08395 2.10531 2.09408 2.08379 0.00257 3.13747 -3.12075 -0.00191 0.00014 -3.13854 0.00010 -3.13423 -0.00186 3.13943 1.48494 -1.63382 -2.66136 0.50306 -0.59807 2.56635 3.11748 -1.04641 1.00356 0.96011 3.07941 -1.15381 -1.08567 1.03363 3.08359 0.00188 3.13587 3.11946 -0.02973 2.00235 -2.19000 -0.08667 -1.13195 0.95888 3.06221 3.06409 -0.08463 0.92848 -2.22023 -1.06626 2.06822 0.00181 -3.13947 3.14050 -0.00079 3.13944 -0.00104 0.00073 -3.13975 -3.14091 0.00001 0.00037 3.14129 -0.00026 -3.14126 3.14017 -0.00083 0.00010 3.14116 -3.14079 0.00027 -0.00016 -3.14123 3.14084 -0.00023 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00006 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00018 0.00022 0.00021 0.00026 0.00015 0.00019 0.00035 0.00037 0.00029 0.00037 0.00038 0.00030 0.00039 0.00040 0.00032 0.00009 0.00002 0.00004 -0.00003 -0.00012 -0.00008 -0.00011 -0.00005 -0.00001 -0.00004 0.00040 0.00040 0.00039 0.00040 0.00047 0.00048 0.00009 0.00005 0.00006 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00005 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00006 -0.00008 0.00004 0.00007 -0.00002 0.00005 0.00013 0.00006 -0.00004 0.00047 0.00035 0.00046 0.00034 0.00044 0.00032 -0.00014 -0.00019 -0.00012 -0.00012 -0.00017 -0.00010 -0.00013 -0.00018 -0.00011 -0.00010 -0.00019 0.00002 -0.00006 -0.00049 -0.00049 -0.00043 -0.00041 -0.00041 -0.00036 -0.00039 -0.00035 -0.00035 -0.00031 -0.00041 -0.00037 -0.00012 -0.00003 -0.00004 0.00006 0.00004 0.00007 -0.00005 -0.00001 0.00006 0.00006 -0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 0.00007 -0.00006 0.00007 -0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00009 0.00001 0.00001 0.00004 -0.00007 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00006 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00006 -0.00007 0.00000 0.00002 -0.00004 0.00000 0.00014 0.00002 -0.00003 0.00065 0.00058 0.00067 0.00060 0.00059 0.00052 0.00022 0.00017 0.00017 0.00025 0.00021 0.00020 0.00026 0.00021 0.00021 -0.00001 -0.00016 0.00006 -0.00009 -0.00061 -0.00057 -0.00055 -0.00046 -0.00043 -0.00040 0.00000 0.00005 0.00004 0.00009 0.00006 0.00011 -0.00004 0.00002 0.00003 0.00008 0.00000 0.00004 -0.00006 -0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 2.65255 1.88202 2.36236 2.55070 2.62544 2.55194 2.62737 2.86534 2.92562 2.08395 2.08441 2.75582 2.85881 2.86515 2.08934 2.09355 2.73363 2.69892 2.69917 2.09120 2.08975 2.07991 2.64229 2.06823 2.64236 2.06814 2.70779 2.07003 2.07006 1.90610 2.05553 2.05554 1.93527 1.94758 1.89310 1.91220 1.89809 1.87592 2.03195 2.12281 2.12820 2.11734 2.04251 2.12332 1.95957 1.92581 1.94886 1.89717 1.88031 1.84778 2.10581 2.08967 2.08770 2.10934 2.08695 2.08690 1.94446 1.95475 1.90151 1.86736 1.89398 1.90035 2.09058 2.06201 2.13059 2.09077 2.06132 2.13109 2.12962 1.93452 2.21902 2.10510 2.09418 2.08391 2.10532 2.09412 2.08375 0.00259 3.13753 -3.12082 -0.00191 0.00016 -3.13858 0.00010 -3.13408 -0.00183 3.13940 1.48559 -1.63324 -2.66070 0.50366 -0.59748 2.56687 3.11770 -1.04623 1.00373 0.96036 3.07962 -1.15361 -1.08541 1.03384 3.08380 0.00187 3.13571 3.11953 -0.02982 2.00174 -2.19057 -0.08722 -1.13242 0.95846 3.06181 3.06409 -0.08457 0.92852 -2.22014 -1.06620 2.06832 0.00178 -3.13945 3.14052 -0.00071 3.13944 -0.00100 0.00067 -3.13977 -3.14091 0.00002 0.00033 3.14126 -0.00025 -3.14123 3.14015 -0.00083 0.00010 3.14118 -3.14081 0.00027 -0.00014 -3.14123 3.14084 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001584 0.000405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897918e-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 1 1 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 14 28 14 6 9 7 10 6 8 17 18 7 11 14 19 20 10 12 13 21 22 23 15 24 16 25 16 26 27 1.4037 0.9959 1.2501 1.3497 1.3894 1.3504 1.3904 1.5163 1.5482 1.1028 1.103 1.4584 1.5128 1.5162 1.1056 1.1079 1.4466 1.4282 1.4283 1.1066 1.1059 1.1006 1.3983 1.0945 1.3983 1.0944 1.4329 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 7 6 6 6 8 8 17 3 3 5 4 4 6 5 5 5 14 14 19 3 3 10 4 4 9 7 7 7 21 21 22 9 9 15 10 10 16 1 1 2 12 12 16 13 13 15 1 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 9 10 8 17 18 17 18 18 5 7 7 6 11 11 14 19 20 19 20 20 10 12 12 9 13 13 21 22 23 22 23 23 15 24 24 16 25 25 2 8 8 16 26 26 15 27 27 109.2062 117.7731 117.7729 110.8803 111.592 108.4666 109.5594 108.7507 107.4844 116.4218 121.6282 121.9366 121.3151 117.0273 121.6563 112.2743 110.3421 111.6598 108.7019 107.7329 105.8702 120.6542 119.7285 119.6172 120.8563 119.5722 119.5715 111.4097 111.9967 108.9476 106.9911 108.5203 108.8828 119.7808 118.1468 122.0724 119.7919 118.1072 122.1008 122.0156 110.8405 127.1426 120.6131 119.9855 119.4014 120.6255 119.9819 119.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 9 9 6 6 10 10 7 7 8 8 17 17 18 18 6 6 6 17 17 17 18 18 18 3 3 5 5 4 4 4 6 6 6 5 5 19 19 20 20 3 3 12 12 3 3 10 10 4 4 9 9 9 9 24 24 10 10 25 25 12 12 26 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 14 14 6 6 9 9 7 7 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 2 8 5 7 10 12 6 11 9 13 3 7 3 7 3 7 14 19 20 14 19 20 14 19 20 4 11 4 11 21 22 23 21 22 23 1 2 1 2 1 2 4 13 4 13 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 13 27 13 0.1471 179.7636 -178.806 -0.1095 0.0078 -179.8253 0.0056 -179.578 -0.1064 179.876 85.081 -93.6111 -152.485 28.823 -34.267 147.0409 178.6184 -59.9548 57.4996 55.0102 176.437 -66.1086 -62.2043 59.2225 176.6769 0.1078 179.6721 178.7322 -1.7035 114.726 -125.478 -4.966 -64.8561 54.9399 175.4519 175.5593 -4.8487 53.198 -127.21 -61.092 118.5 0.104 -179.8784 179.9372 -0.0451 179.8766 -0.0597 0.0417 -179.8945 -179.9611 0.0003 0.0215 179.9829 -0.0149 -179.981 179.9187 -0.0474 0.0056 179.9755 -179.9542 0.0157 -0.0091 -179.9792 179.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237959 0.000000 5.467844 5.291060 0.000000 6.818166 6.305746 2.841526 0.000000 3.665391 2.920365 2.421337 3.805844 0.000000 4.838122 4.339583 1.327639 2.434182 1.504881 0.000000 5.654352 4.988729 2.437494 1.329482 2.590339 1.466909 0.000000 2.350686 2.461765 3.247641 4.532910 1.532718 2.494546 3.374492 0.000000 6.697846 6.583917 1.392621 2.448912 3.707392 2.335313 2.750816 4.460304 0.000000 7.291869 7.017703 2.447902 1.392900 4.251007 2.746171 2.338416 4.990344 1.427023 0.000000 5.583209 4.585130 3.791877 2.419331 3.017335 2.574879 1.491036 3.606797 4.241685 3.702333 0.000000 7.619877 7.706430 2.442121 3.747453 4.862472 3.643189 4.179779 5.533163 1.429599 2.469926 5.670737 0.000000 8.637204 8.434445 3.746070 2.442238 5.679820 4.175003 3.645856 6.370694 2.469055 1.429481 4.860907 2.841438 0.000000 1.377339 1.207828 4.627527 5.836939 2.497734 3.808063 4.585574 1.498308 5.902319 6.417113 4.441221 6.959416 7.814009 0.000000 8.859733 8.955069 3.687448 4.202323 6.091706 4.754554 4.973688 6.746496 2.419281 2.809427 6.430686 1.373058 2.437558 8.206333 0.000000 9.316287 9.278372 4.200794 3.687734 6.436765 4.968934 4.757697 7.107493 2.808176 2.419329 6.088208 2.436887 1.373132 8.583582 1.426976 0.000000 3.984810 2.596650 3.286776 4.056302 1.112468 2.166774 2.756228 2.188540 4.453899 4.761808 2.674498 5.694924 6.171599 2.638117 6.856949 7.060748 0.000000 3.910261 3.195132 2.563683 4.554849 1.115078 2.157116 3.458603 2.178093 3.934697 4.753949 4.026249 4.861108 6.148871 2.858465 6.175244 6.726825 1.768957 0.000000 2.460278 3.271951 3.148344 4.910754 2.187250 2.849212 3.931993 1.115877 4.325159 5.081761 4.465052 5.170046 6.394789 2.159502 6.411208 6.943423 3.104636 2.461577 0.000000 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85943 0.95172 0.87435 1.03696 1.22553 1.20238 0.24260 0.46210 0.42815 1.13246 0.85923 0.97502 0.82926 1.24165 1.06933 1.10020 0.36318 0.33348 0.30253 1.15976 0.83023 0.88780 0.76588 0.95329 1.13659 0.83608 -0.07335 0.22202 0.26907 1.15977 0.83023 0.88895 0.76612 0.96352 1.12389 0.83512 -0.07752 0.24320 0.26865 1.17420 0.81415 0.71872 0.71455 0.86894 0.94901 0.87800 0.08381 0.19559 0.12154 1.17441 0.81392 0.76741 0.41391 0.91483 0.88317 0.76292 -0.14665 0.11968 0.20793 1.17441 0.81393 0.76869 0.38631 0.88425 0.91639 0.75871 -0.01160 0.04562 0.20408 1.17422 0.81418 0.72763 0.64165 0.84763 0.94665 0.90025 0.08062 0.25518 0.12347 1.17434 0.81394 0.76759 0.35359 0.87037 0.93216 0.79493 0.01904 0.00831 0.21323 1.17435 0.81393 0.76744 0.36373 0.91865 0.87902 0.79776 -0.06234 0.11698 0.20393 1.17415 0.81426 0.72482 0.71931 0.92445 0.90172 0.92801 0.20446 0.20052 0.21342 1.17437 0.81401 0.75671 0.54013 0.92406 0.93524 0.76655 0.02476 0.18957 0.21876 1.17437 0.81400 0.75680 0.53940 0.90785 0.95236 0.76499 0.07113 0.12972 0.22233 1.17462 0.81394 0.81274 0.20181 0.92598 0.75159 0.78115 0.11000 0.13700 0.10394 1.17439 0.81412 0.75745 0.51966 0.93270 0.92436 0.76190 0.04199 0.06675 0.22158 1.17439 0.81412 0.75740 0.52193 0.94377 0.91234 0.76245 0.14874 -0.04985 0.23064 0.50653 0.25442 0.50543 0.24407 0.50062 0.21793 0.50384 0.23986 0.50809 0.24945 0.51114 0.25828 0.50548 0.23307 0.51348 0.22255 0.51323 0.22312 0.51775 0.24504 0.51767 0.24518 0.47179 0.15173 -0.3702 0.5799 1.0660 1.2688 -79.6286 -91.6955 -96.3084 -1.1307 4.6666 -0.9393 9.5822 -2.4847 -7.0975 -1.1307 4.6666 -0.9393 -28.6758 22.5855 -10.6397 -7.4170 52.2491 51.0257 0.0263 0.0231 -5.5095 -4.0371 -4157.6349 -937.4733 -266.1508 268.0237 210.3157 22.3646 -20.1716 -13.1235 -16.9952 -945.2457 -937.1707 -211.6585 -34.9265 -8.0037 25.7078 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 0 204.1405999999999 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322449 0.000000 5.498174 5.156562 0.000000 6.923658 6.594535 2.868035 0.000000 3.780657 2.892664 2.437661 3.837989 0.000000 4.928034 4.392059 1.349734 2.448982 1.516268 0.000000 5.768194 5.279007 2.452163 1.350389 2.601028 1.458366 0.000000 2.404866 2.480005 3.221081 4.614200 1.548181 2.523743 3.451440 0.000000 6.708367 6.508271 1.389356 2.467545 3.719074 2.345149 2.761938 4.440190 0.000000 7.343388 7.132093 2.464190 1.390378 4.272366 2.756283 2.346585 5.021203 1.446557 0.000000 5.770932 5.132939 3.834228 2.443122 3.054649 2.594467 1.512826 3.754111 4.274740 3.722648 0.000000 7.589840 7.509401 2.436791 3.760447 4.873481 3.655193 4.189415 5.484526 1.428181 2.484797 5.702172 0.000000 8.673626 8.555969 3.757627 2.435853 5.699853 4.183946 3.655453 6.398416 2.484333 1.428312 4.878280 2.857251 0.000000 1.403690 1.250127 4.576333 6.026194 2.544609 3.878496 4.779759 1.516158 5.872945 6.498809 4.786149 6.854960 7.892264 0.000000 8.852752 8.840098 3.709740 4.228267 6.129872 4.790253 5.006449 6.735854 2.445110 2.837906 6.480810 1.398262 2.459618 8.155871 0.000000 9.338560 9.304712 4.226647 3.709656 6.477351 5.002433 4.791975 7.128562 2.837298 2.445392 6.134196 2.459435 1.398298 8.613254 1.432875 0.000000 4.080607 2.754533 3.327889 4.089795 1.102765 2.178485 2.759451 2.180847 4.491700 4.797151 2.676309 5.738327 6.207947 2.754372 6.926158 7.126296 0.000000 4.060331 2.895296 2.558874 4.545910 1.103027 2.138987 3.428337 2.170578 3.921846 4.742313 4.022938 4.857820 6.135496 2.798282 6.194147 6.738725 1.778672 0.000000 2.605547 3.200821 3.006731 4.839573 2.193023 2.779664 3.877427 1.105629 4.162713 4.957382 4.498871 4.985874 6.258898 2.143863 6.252345 6.802147 3.098820 2.507650 0.000000 2.651907 3.148636 3.642659 4.361286 2.211412 2.781584 3.263866 1.107862 4.647393 4.948968 3.336471 5.788967 6.263300 2.132907 6.913189 7.117416 2.585507 3.105177 1.766263 0.000000 6.017982 4.949420 4.214071 3.154068 3.106035 2.951204 2.176107 4.071082 4.786687 4.354220 1.106609 6.191091 5.525208 4.877651 7.028744 6.744620 2.412936 3.912095 4.930361 3.868800 0.000000 4.949393 4.552997 4.180797 3.222583 2.959196 2.894668 2.182839 3.219866 4.801130 4.411651 1.105855 6.208961 5.609549 4.109646 7.074916 6.819133 2.566047 4.030505 4.056329 2.590483 1.778402 0.000000 6.695583 6.180246 4.591510 2.491003 4.132439 3.485319 2.140410 4.750920 4.750358 3.879706 1.100637 6.142207 4.784235 5.801502 6.716679 6.137738 3.770182 5.093506 5.436165 4.198347 1.791575 1.795030 0.000000 7.403222 7.339648 2.644486 4.633813 4.945494 3.987177 4.824878 5.473281 2.170772 3.465849 6.317060 1.094458 3.951452 6.715341 2.185902 3.465151 5.897921 4.720166 4.843385 5.945904 6.733165 6.729150 6.890168 0.000000 9.269440 9.140742 4.630201 2.641380 6.315270 4.818065 3.984914 7.009035 3.465222 2.170415 4.950573 3.951401 1.094414 8.491204 3.465428 2.186191 6.684906 6.861438 6.980637 6.740999 5.617461 5.724178 4.611878 5.045404 0.000000 9.611080 9.656361 4.597913 5.323484 7.035500 5.768888 6.080283 7.592183 3.440691 3.933174 7.564259 2.164732 3.442886 8.968560 1.095411 2.189555 7.878276 6.999321 7.013489 7.825892 8.094748 8.138934 7.812038 2.526965 4.363874 0.000000 10.384756 10.392496 5.321899 4.597142 7.560940 6.076025 5.769914 8.195894 3.932583 3.440932 7.040232 3.442700 2.164740 9.688243 2.189473 1.095428 8.184852 7.830742 7.858324 8.140072 7.660036 7.747386 6.928324 4.363516 2.527390 2.508265 0.000000 0.995929 2.397056 6.366524 7.818461 4.506868 5.772602 6.616222 3.273188 7.620489 8.273484 6.510717 8.491121 9.622961 1.970280 9.780055 10.292190 4.669954 4.675195 3.530898 3.557616 6.648203 5.667405 7.443235 8.255426 10.214936 10.523778 11.346586 0.000000 1.2024341 0.2444941 0.2161511 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6469 LenP2D= 21667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.74D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.216774260980 -723.228218118409 -0.011443857429 -723.422628856399 -0.194410737990 -723.330309268980 0.092319587419 -723.496184819212 -0.165875550231 -723.505703472821 -0.009518653610 -723.506535790075 -0.000832317254 -723.506651782392 -0.000115992317 -723.506659721879 -0.000007939487 -723.506693455235 -0.000033733356 -723.506692920627 0.000000534608 -723.506693707225 -0.000000786599 -723.506693718728 -0.000000011503 -723.506693730554 -0.000000011826 -723.506693732398 -0.000000001844 -723.506693732415 -0.000000000017 -723.506693732434 -0.000000000019 -723.506693732452 -0.000000000018 -723.506693732 18 7.206384038388e+02 -3.704185326046e+03 1.251549327385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45642254e-01 2.28140615e-01 4.19413145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006887063 0.018907191 0.024025330 0.023034251 -0.038455765 -0.053269900 -0.011109890 0.015327418 -0.000859579 -0.017214288 -0.004133123 0.004153836 0.001242483 -0.002777731 -0.015615247 0.003285595 -0.012764635 -0.003291792 0.007597957 0.010062554 -0.002021083 -0.010544996 0.004878133 0.005253877 0.004525844 0.009345513 -0.001576549 -0.001753800 -0.009428644 0.001947476 0.003442400 -0.013949773 0.001171330 0.019676274 0.001597553 -0.004242409 0.013360985 -0.015102931 -0.000139888 -0.014575257 0.027073113 0.039603822 -0.018114818 0.000970498 0.003346170 -0.014233776 0.011842699 0.000781947 -0.000419343 0.002236139 0.005600510 -0.003226197 -0.003393805 0.006277428 0.004291344 -0.006411824 -0.003324058 0.003092849 0.000033976 -0.003014941 0.003509079 0.000437467 -0.003000896 0.005162923 0.001204550 0.000728650 -0.003034470 0.004035737 0.000035731 0.001578425 0.001598966 -0.000542779 0.000151520 -0.002214760 0.000347327 -0.001721677 0.003293485 -0.000237988 -0.003287571 -0.001233247 0.000881518 -0.001602909 -0.002978757 -0.003017842 0.053269900 0.011966636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.515376768130 -723.515392153870 -0.000015385740 -723.515392238744 -0.000000084874 -723.515392238462 0.000000000282 -723.515392298466 -0.000000060003 -723.515392300993 -0.000000002527 -723.515392301193 -0.000000000201 -723.515392301204 -0.000000000010 -723.515392301203 0.000000000001 -723.515392301 9 7.200853044909e+02 -3.684519998443e+03 1.242057302796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816709 -18.775105 -14.014871 -14.013847 -10.046023 -9.961691 -9.959641 -9.951732 -9.951522 -9.929156 -9.922098 -9.921845 -9.916975 -9.916821 -9.912775 -9.901771 -1.023262 -0.943601 -0.905005 -0.839256 -0.785187 -0.742299 -0.709744 -0.690102 -0.655307 -0.640321 -0.580217 -0.571821 -0.553473 -0.537898 -0.499691 -0.478698 -0.457521 -0.439485 -0.435606 -0.421777 -0.418450 -0.404114 -0.395052 -0.378611 -0.372740 -0.370538 -0.368329 -0.359226 -0.354035 -0.339518 -0.328031 -0.322838 -0.316867 -0.305862 -0.301464 -0.283214 -0.246074 -0.242329 -0.234785 -0.223646 -0.199457 -0.102718 -0.061269 -0.058174 -0.033705 0.018999 0.036190 0.069595 0.096783 0.102718 0.108573 0.113786 0.118666 0.127837 0.134452 0.140021 0.144266 0.147517 0.152213 0.156498 0.169992 0.172148 0.190120 0.194997 0.203100 0.210125 0.222567 0.229556 0.240178 0.253760 0.260813 0.262575 0.264964 0.275404 0.287358 0.294961 0.304947 0.308738 0.324958 0.327558 0.330039 0.337127 0.344046 0.347196 0.362954 0.364517 0.372804 0.381522 0.392783 0.396898 0.400742 0.405569 0.415000 0.418190 0.432904 0.437566 0.440116 0.450253 0.459107 0.481626 0.499879 0.506308 0.522869 0.537136 0.550216 0.570750 0.580525 0.595155 0.602279 0.610302 0.614400 0.631091 0.647293 0.667306 0.678183 0.695096 0.720153 0.728867 0.741408 0.770000 0.801030 0.820953 0.836161 0.862775 0.883344 0.897855 0.900181 0.925187 0.934697 0.954793 0.986289 0.994005 1.004788 1.027856 1.042857 1.081920 1.087142 1.112850 1.125804 1.141416 1.169950 1.198478 1.213141 1.235253 1.285018 1.333443 1.441850 1.454173 1.473023 1.520876 1.559870 1.666153 22.286433 22.353275 22.448928 22.537583 22.561991 22.593684 22.618340 22.643005 22.655320 22.658828 22.673198 22.758084 31.538560 31.564033 41.445467 41.514164 29.116174 29.117192 22.045292 22.045426 15.958095 15.955279 15.954615 15.954584 15.952677 15.955881 15.956129 15.955811 15.954048 15.954397 15.955740 15.955040 2.511665 2.856873 1.773539 2.068873 1.526373 1.484518 1.592340 1.662493 1.577228 1.654636 1.743470 1.655340 1.499503 1.721889 1.286841 1.518975 1.535361 1.158224 1.347947 1.886862 1.608812 1.182473 1.266543 1.481445 1.517145 1.053482 1.577993 1.237407 1.211497 2.039881 1.376551 1.505766 1.351339 1.141142 1.407143 2.408153 1.933144 2.249383 1.429382 1.307990 1.906653 1.720924 1.563021 2.239629 1.552992 1.761149 1.591336 1.169310 1.122953 1.259164 1.352422 1.680464 1.309609 1.188519 1.230723 1.243682 2.125765 1.317530 1.895743 1.401913 1.247796 1.240847 1.565214 1.526354 1.527453 1.549609 1.416995 1.475345 1.346658 1.316172 1.415330 1.292964 1.519705 1.548658 1.840575 1.867824 1.556969 1.412929 1.452670 1.848341 2.170578 1.769359 1.496363 2.175143 1.584144 1.802410 1.722474 2.140564 1.541519 1.893296 1.891651 1.923312 1.903262 2.135432 1.684876 2.051581 1.805172 2.072746 2.550190 3.203497 2.435139 1.810873 2.538836 2.959482 2.269948 1.804574 1.936553 1.982297 2.071843 2.521902 3.200909 2.443859 2.533965 2.253064 2.793333 2.189935 2.054600 2.201458 2.511562 2.693666 2.627881 2.426765 2.679869 2.676508 2.763043 2.867948 2.905586 2.856635 2.804879 2.827603 2.827735 2.958055 2.855189 2.683515 2.830547 2.611245 2.779820 2.656314 2.582739 2.840469 2.794602 2.583717 2.780085 2.662416 2.647214 2.758735 3.200876 3.528750 3.282009 4.129603 4.769291 5.173233 57.412653 57.409609 57.414663 57.413861 57.400735 57.407895 57.396530 57.397821 57.392406 57.396839 57.375907 57.381265 80.067745 80.066347 105.854654 105.843267 7.200853044909D+02 PT2703.900S 2018-02-22T10:13:58.000+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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.415539 -0.206337 0.012646 -0.001924 -0.518516 0.088464 0.059212 -0.511486 0.052508 0.026543 -0.805099 -0.344160 -0.332959 0.187235 -0.214900 -0.215933 0.239050 0.250506 0.281447 0.256292 0.242463 0.230582 0.261449 0.263976 0.263641 0.237210 0.237151 0.376478 0.00000 -9.96169 -9.95964 -9.95173 -9.95152 -9.92916 -9.92210 -9.92184 -9.91697 -9.91682 -9.91278 -9.90177 -1.02326 -0.94360 -0.90500 -0.83926 -0.78519 -0.74230 -0.70974 -0.69010 -0.65531 -0.64032 -0.58022 -0.57182 -0.55347 -0.53790 -0.49969 -0.47870 -0.45752 -0.43948 -0.43561 -0.42178 -0.41845 -0.40411 -0.39505 -0.37861 -0.37274 -0.37054 -0.36833 -0.35923 -0.35403 -0.33952 -0.32803 -0.32284 -0.31687 -0.30586 -0.30146 -0.28321 -0.24607 -0.24233 -0.23478 -0.22365 -0.19946 -0.10272 -0.06127 -0.05817 -0.03371 0.01900 0.03619 0.06960 0.09678 0.10272 0.10857 0.11379 0.11867 0.12784 0.13445 0.14002 0.14427 0.14752 0.15221 0.15650 0.16999 0.17215 0.19012 0.19500 0.20310 0.21013 0.22257 0.22956 0.24018 0.25376 0.26081 0.26258 0.26496 0.27540 0.28736 0.29496 0.30495 0.30874 0.32496 0.32756 0.33004 0.33713 0.34405 0.34720 0.36295 0.36452 0.37280 0.38152 0.39278 0.39690 0.40074 0.40557 0.41500 0.41819 0.43290 0.43757 0.44012 0.45025 0.45911 0.48163 0.49988 0.50631 0.52287 0.53714 0.55022 0.57075 0.58052 0.59516 0.60228 0.61030 0.61440 0.63109 0.64729 0.66731 0.67818 0.69510 0.72015 0.72887 0.74141 0.77000 0.80103 0.82095 0.83616 0.86277 0.88334 0.89785 0.90018 0.92519 0.93470 0.95479 0.98629 0.99401 1.00479 1.02786 1.04286 1.08192 1.08714 1.11285 1.12580 1.14142 1.16995 1.19848 1.21314 1.23525 1.28502 1.33344 1.44185 1.45417 1.47302 1.52088 1.55987 1.66615 22.28643 22.35328 22.44893 22.53758 22.56199 22.59368 22.61834 22.64301 22.65532 22.65883 22.67320 22.75808 31.53856 31.56403 41.44547 41.51416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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-0.26023 0.30438 -0.87430 -0.59123 0.57582 -0.84019 -0.21346 -0.92076 0.40005 -1.15176 0.03261 -0.16928 0.30425 0.10927 0.04279 0.20795 -0.12085 0.29460 0.11342 0.16054 -0.06309 0.06160 -0.02897 0.12274 -0.04407 0.10914 -0.31399 -0.09018 0.52552 0.27429 0.05583 -0.14489 -0.05774 0.15518 0.30386 -0.01290 0.00112 -0.03564 -0.00653 0.00201 -0.06007 -0.01424 -0.00963 0.04183 -0.00466 0.01151 -0.00166 0.00601 0.00448 -0.00626 0.00380 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85936 0.95539 0.88957 1.04059 1.24226 1.15914 0.25023 0.48950 0.39462 1.13255 0.85916 0.97831 0.85420 1.24209 1.03701 1.09434 0.37873 0.37637 0.27664 1.15979 0.83020 0.88901 0.77831 0.95511 1.12314 0.83284 -0.05046 0.21454 0.27202 1.15981 0.83020 0.89079 0.77833 0.96002 1.11475 0.83205 -0.05720 0.23611 0.27236 1.17422 0.81414 0.72114 0.70451 0.86117 0.95023 0.88046 0.08590 0.19208 0.12117 1.17444 0.81394 0.76630 0.42348 0.91025 0.87749 0.76012 -0.12957 0.09741 0.20899 1.17445 0.81394 0.76739 0.40385 0.87338 0.91414 0.75511 -0.00767 0.03711 0.20849 1.17424 0.81418 0.72893 0.63677 0.84256 0.94012 0.90372 0.08563 0.24205 0.13111 1.17436 0.81394 0.76818 0.35679 0.86905 0.92950 0.79114 0.01605 0.00173 0.21178 1.17437 0.81393 0.76796 0.36956 0.91960 0.87352 0.79403 -0.06851 0.12112 0.20454 1.17418 0.81427 0.72497 0.72272 0.92319 0.89167 0.92431 0.21129 0.19696 0.21228 1.17439 0.81402 0.75616 0.55493 0.91687 0.93286 0.76232 0.02359 0.18316 0.22270 1.17440 0.81402 0.75639 0.55319 0.90385 0.94646 0.76068 0.07061 0.12130 0.22579 1.17472 0.81397 0.81262 0.23469 0.90630 0.71064 0.79426 0.12134 0.17369 0.06656 1.17443 0.81415 0.75735 0.53230 0.92153 0.92266 0.75598 0.04225 0.07121 0.22655 1.17443 0.81415 0.75726 0.53503 0.93766 0.90531 0.75693 0.14802 -0.04333 0.23469 0.51171 0.25471 0.50832 0.23817 0.50409 0.21155 0.50598 0.23794 0.50625 0.25331 0.50818 0.26583 0.50665 0.23233 0.51188 0.22653 0.51168 0.22728 0.51507 0.25026 0.51507 0.25017 0.47278 0.14922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.413034 -0.229392 -0.004509 -0.017210 -0.505027 0.097151 0.059805 -0.499300 0.067486 0.029885 -0.795842 -0.341018 -0.326687 0.191204 -0.218409 -0.220144 0.233578 0.253513 0.284366 0.256076 0.240444 0.225994 0.261014 0.261591 0.261037 0.234667 0.234755 0.378006 0.00000 -2.11682222e-01 5.98749772e-02 5.23856690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5380 0.1522 1.3315 1.4442 -80.3648 -89.8436 -98.5317 -4.0853 6.0885 0.7157 9.2152 -0.2635 -8.9517 -4.0853 6.0885 0.7157 -34.9126 18.4390 -9.6079 -0.6382 37.3788 60.5512 -8.4074 -3.4998 -4.0959 4.1678 -4199.8079 -994.1530 -298.9927 136.9360 262.2306 -35.5473 -20.5822 -6.2995 -20.4391 -918.7124 -982.0542 -226.6354 9.2395 -0.2643 -0.1598 0 -723.5153923 4.554E-9 1.245E-5 6.8512882,-0.1959343,-6.6553538,-3.0373195,4.5266294,0.5321007 C01 [X(C12H12N2O2)] -0.2116822 0.059875 0.5238567 @ -0.000001832 -0.000000810 -0.000009203 -0.000011388 0.000006757 0.000013468 -0.000032348 0.000016113 0.000003378 -0.000035245 0.000012457 -0.000001312 0.000000295 0.000009995 0.000006426 0.000006815 -0.000040538 0.000008445 0.000040240 0.000019431 -0.000006194 -0.000009889 -0.000007460 0.000004833 0.000026219 0.000000403 -0.000014714 0.000019411 -0.000026406 0.000002355 0.000001729 0.000008473 0.000007040 -0.000026430 0.000005591 0.000008569 -0.000022224 0.000011713 -0.000001069 0.000021477 0.000004236 -0.000000762 0.000018232 0.000012970 -0.000005145 0.000001934 -0.000029021 0.000001146 -0.000000949 -0.000000330 -0.000002098 -0.000001168 0.000002116 0.000000182 0.000000147 0.000002253 -0.000001501 0.000000924 0.000003232 -0.000001997 -0.000000228 -0.000003740 -0.000005942 0.000002172 0.000000331 -0.000006812 0.000003582 -0.000000322 -0.000001590 0.000001268 -0.000002791 -0.000000106 0.000004092 -0.000004813 -0.000002493 -0.000005642 -0.000005727 -0.000000037 -0.000001246 -0.000000318 -0.000001081 0.000000051 0.000006207 0.000006215 204.1405999999999 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258141 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6178.inp" -scrdir="/scratch/" chk=000258141-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 000258141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000024 0.024176 0.008868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.008871e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.8619839085 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322449 0.000000 5.498175 5.156562 0.000000 6.923659 6.594535 2.868035 0.000000 3.780658 2.892664 2.437661 3.837990 0.000000 4.928034 4.392060 1.349735 2.448982 1.516268 0.000000 5.768194 5.279007 2.452163 1.350389 2.601029 1.458367 0.000000 2.404867 2.480006 3.221081 4.614200 1.548181 2.523743 3.451440 0.000000 6.708367 6.508271 1.389355 2.467545 3.719073 2.345149 2.761938 4.440189 0.000000 7.343388 7.132093 2.464189 1.390378 4.272366 2.756283 2.346585 5.021203 1.446557 0.000000 5.770933 5.132940 3.834229 2.443122 3.054650 2.594467 1.512826 3.754112 4.274741 3.722648 0.000000 7.589840 7.509401 2.436790 3.760446 4.873481 3.655193 4.189415 5.484525 1.428180 2.484796 5.702172 0.000000 8.673627 8.555969 3.757627 2.435853 5.699853 4.183946 3.655453 6.398416 2.484333 1.428312 4.878280 2.857251 0.000000 1.403690 1.250127 4.576334 6.026194 2.544609 3.878497 4.779759 1.516158 5.872945 6.498810 4.786150 6.854960 7.892265 0.000000 8.852752 8.840098 3.709739 4.228266 6.129872 4.790253 5.006448 6.735853 2.445110 2.837906 6.480809 1.398263 2.459617 8.155871 0.000000 9.338560 9.304713 4.226647 3.709656 6.477351 5.002433 4.791975 7.128561 2.837298 2.445392 6.134196 2.459435 1.398298 8.613255 1.432874 0.000000 4.080608 2.754533 3.327889 4.089796 1.102765 2.178485 2.759452 2.180847 4.491699 4.797151 2.676310 5.738327 6.207947 2.754372 6.926158 7.126296 0.000000 4.060331 2.895296 2.558874 4.545910 1.103027 2.138986 3.428337 2.170577 3.921846 4.742313 4.022938 4.857820 6.135496 2.798282 6.194147 6.738725 1.778671 0.000000 2.605547 3.200821 3.006732 4.839573 2.193024 2.779664 3.877428 1.105629 4.162712 4.957382 4.498871 4.985874 6.258898 2.143863 6.252345 6.802147 3.098820 2.507649 0.000000 2.651907 3.148637 3.642660 4.361287 2.211412 2.781584 3.263866 1.107862 4.647392 4.948967 3.336471 5.788966 6.263301 2.132908 6.913189 7.117416 2.585508 3.105177 1.766263 0.000000 6.017981 4.949420 4.214071 3.154069 3.106035 2.951203 2.176107 4.071082 4.786687 4.354221 1.106609 6.191091 5.525209 4.877650 7.028743 6.744621 2.412935 3.912094 4.930361 3.868800 0.000000 4.949394 4.552997 4.180798 3.222583 2.959196 2.894668 2.182838 3.219867 4.801130 4.411651 1.105854 6.208960 5.609549 4.109646 7.074915 6.819133 2.566047 4.030505 4.056330 2.590483 1.778401 0.000000 6.695584 6.180246 4.591510 2.491003 4.132439 3.485319 2.140410 4.750920 4.750358 3.879706 1.100636 6.142206 4.784236 5.801502 6.716678 6.137738 3.770183 5.093506 5.436165 4.198347 1.791575 1.795030 0.000000 7.403222 7.339648 2.644486 4.633813 4.945494 3.987177 4.824878 5.473281 2.170771 3.465848 6.317060 1.094457 3.951452 6.715341 2.185902 3.465151 5.897921 4.720166 4.843385 5.945904 6.733165 6.729149 6.890168 0.000000 9.269441 9.140742 4.630201 2.641380 6.315270 4.818065 3.984914 7.009035 3.465223 2.170415 4.950573 3.951402 1.094414 8.491204 3.465427 2.186192 6.684906 6.861438 6.980638 6.740999 5.617462 5.724178 4.611879 5.045404 0.000000 9.611080 9.656362 4.597913 5.323484 7.035501 5.768889 6.080283 7.592183 3.440692 3.933174 7.564260 2.164733 3.442886 8.968561 1.095412 2.189555 7.878276 6.999322 7.013490 7.825893 8.094748 8.138934 7.812039 2.526965 4.363874 0.000000 10.384756 10.392497 5.321899 4.597141 7.560941 6.076025 5.769914 8.195893 3.932583 3.440932 7.040232 3.442700 2.164739 9.688243 2.189473 1.095428 8.184852 7.830742 7.858324 8.140072 7.660036 7.747385 6.928324 4.363516 2.527390 2.508265 0.000000 0.995928 2.397056 6.366524 7.818461 4.506868 5.772601 6.616222 3.273188 7.620488 8.273484 6.510717 8.491120 9.622961 1.970279 9.780054 10.292190 4.669954 4.675195 3.530898 3.557616 6.648202 5.667405 7.443235 8.255426 10.214936 10.523778 11.346586 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:11,16,15,13,12,5,8,7,6,10,9,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s5;s3;s4s9;s7;s9;s10;s1s2s8;s12;s13s15;s5;s5;s8;s8;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2024340 0.2444941 0.2161511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6469 LenP2D= 21667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.74D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.228267262774 -723.199766861191 0.028500401583 -723.409116632185 -0.209349770994 -723.193801930886 0.215314701300 -723.488370264994 -0.294568334108 -723.512342323623 -0.023972058629 -723.515152774257 -0.002810450634 -723.515289134572 -0.000136360315 -723.515299558532 -0.000010423960 -723.515302868544 -0.000003310012 -723.515383775417 -0.000080906873 -723.515383736368 0.000000039050 -723.515383884603 -0.000000148236 -723.515383945487 -0.000000060883 -723.515383952305 -0.000000006818 -723.515383952674 -0.000000000368 -723.515383952753 -0.000000000079 -723.515383952738 0.000000000014 -723.515383952744 -0.000000000006 -723.515383953 19 7.200852914216e+02 -3.684519847764e+03 1.242057188481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 5.18D+02 1.55D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.31D+02 3.27D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.65D-01 9.48D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.28D-04 1.67D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 5.24D-08 3.26D-05. 8 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 5.53D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.47D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.950 -23.749 144.054 14.598 4.528 88.097 416.995 -54.954 302.241 49.379 15.567 167.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.100S 2018-02-22T10:19:47.000+01:00 -18.81671 -18.77511 -14.01487 -14.01385 -10.04602 -9.96170 -9.95964 -9.95173 -9.95152 -9.92915 -9.92210 -9.92185 -9.91698 -9.91682 -9.91277 -9.90177 -1.02326 -0.94360 -0.90501 -0.83926 -0.78519 -0.74230 -0.70974 -0.69010 -0.65531 -0.64032 -0.58022 -0.57182 -0.55347 -0.53790 -0.49969 -0.47870 -0.45752 -0.43948 -0.43561 -0.42178 -0.41845 -0.40412 -0.39505 -0.37861 -0.37274 -0.37054 -0.36833 -0.35923 -0.35404 -0.33952 -0.32803 -0.32284 -0.31687 -0.30586 -0.30146 -0.28321 -0.24608 -0.24233 -0.23479 -0.22365 -0.19946 -0.10272 -0.06127 -0.05817 -0.03371 0.01900 0.03619 0.06959 0.09678 0.10272 0.10857 0.11378 0.11866 0.12784 0.13444 0.14002 0.14427 0.14752 0.15221 0.15649 0.17000 0.17214 0.19011 0.19500 0.20310 0.21013 0.22257 0.22955 0.24018 0.25376 0.26081 0.26251 0.26495 0.27539 0.28736 0.29495 0.30491 0.30872 0.32497 0.32757 0.33004 0.33711 0.34405 0.34719 0.36293 0.36452 0.37281 0.38152 0.39279 0.39690 0.40074 0.40557 0.41499 0.41818 0.43291 0.43757 0.44013 0.45026 0.45910 0.48163 0.49986 0.50632 0.52286 0.53713 0.55021 0.57079 0.58052 0.59512 0.60227 0.61030 0.61441 0.63111 0.64730 0.66732 0.67818 0.69509 0.72012 0.72889 0.74142 0.76999 0.80103 0.82095 0.83617 0.86276 0.88334 0.89785 0.90018 0.92518 0.93470 0.95479 0.98625 0.99400 1.00479 1.02785 1.04285 1.08192 1.08714 1.11284 1.12578 1.14143 1.16995 1.19848 1.21313 1.23522 1.28501 1.33344 1.44185 1.45417 1.47302 1.52091 1.55987 1.66614 22.28643 22.35328 22.44892 22.53758 22.56199 22.59369 22.61834 22.64300 22.65532 22.65882 22.67320 22.75808 31.53856 31.56403 41.44547 41.51416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.413031 -0.229385 -0.004486 -0.017197 -0.504934 0.097063 0.059786 -0.499270 0.067477 0.029915 -0.795822 -0.341004 -0.326735 0.191176 -0.218408 -0.220140 0.233559 0.253489 0.284349 0.256069 0.240448 0.225995 0.261018 0.261601 0.261051 0.234662 0.234746 0.378007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.035024 -0.229385 -0.004486 -0.017197 -0.017886 0.097063 0.059786 0.041148 0.067477 0.029915 -0.068362 -0.079402 -0.065684 0.191176 0.016255 0.014606 0.00000 2.09498066e-01 -9.13694828e-02 5.20197913e-01 2.28950253e+02 -2.37492664e+01 1.44054492e+02 1.45983943e+01 4.52829961e+00 8.80965869e+01 -7.0464 0.0002 0.0006 0.0008 3.4229 5.9545 20.4928 22.3872 45.7500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4821 21.9944 45.7121 78.4763 106.3227 139.4640 162.0151 179.0562 264.7776 272.7363 297.3377 324.0421 409.3213 452.8951 465.5707 482.2692 494.4686 501.7278 513.4882 553.9257 581.7279 604.3625 638.1956 672.9780 699.8341 728.8394 767.1280 777.3438 803.7020 822.8632 876.0410 888.2170 892.4828 971.4786 998.4803 999.2786 1011.2660 1013.2399 1026.6501 1040.0762 1077.2932 1109.8463 1129.7571 1155.0372 1178.2864 1230.5760 1238.9211 1241.3434 1272.8019 1291.1340 1308.5373 1331.8007 1357.5981 1368.5509 1393.3948 1414.5475 1437.0791 1443.7539 1458.5910 1467.6456 1469.7535 1475.1094 1533.2239 1550.8443 1616.8472 1667.2527 2981.0246 2996.9078 3031.2282 3052.6031 3057.2346 3096.7621 3116.1630 3134.8114 3148.4161 3162.9644 3173.0094 3512.0570 11.1648 4.8591 5.5184 2.3104 3.5049 3.0140 1.2048 7.8254 3.3107 4.6287 2.5186 4.6010 5.0592 4.9846 4.1645 4.4615 3.7936 2.1797 2.9754 3.8545 5.1345 8.4451 1.3296 5.1271 4.8618 5.2865 1.5975 1.2955 3.2637 3.4187 4.5715 1.9189 3.4818 1.3605 1.3284 1.9077 2.8560 1.9045 2.5967 1.6258 2.4332 1.7971 1.8314 1.2115 1.5849 2.1836 2.9459 1.5094 1.2461 1.7102 1.9763 4.9213 2.6103 2.0914 1.2448 7.2991 1.1474 1.3654 2.1856 1.2655 1.0695 2.0067 6.6493 6.8352 6.5540 8.2870 1.0387 1.0625 1.0598 1.0969 1.0966 1.1033 1.0981 1.0858 1.0895 1.0957 1.1006 1.0640 0.0028 0.0014 0.0068 0.0084 0.0233 0.0345 0.0186 0.1478 0.1367 0.2029 0.1312 0.2846 0.4994 0.6024 0.5318 0.6114 0.5465 0.3233 0.4622 0.6968 1.0237 1.8174 0.3191 1.3681 1.4029 1.6545 0.5539 0.4612 1.2421 1.3639 2.0671 0.8920 1.6340 0.7565 0.7803 1.1224 1.7208 1.1520 1.6125 1.0362 1.6638 1.3042 1.3772 0.9523 1.2964 1.9482 2.6641 1.3704 1.1894 1.6798 1.9937 5.1429 2.8346 2.3078 1.4239 8.6051 1.3962 1.6769 2.7396 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