Gaussian 09 GINC-KIMIK2067 CBGUSER 000255046 EM64L-G09RevD.01 13-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 272.1367999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000255046.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 000255046 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 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 13 26 14 27 15 28 16 30 7 17 8 18 19 20 19 31 32 19 33 34 20 35 36 20 37 38 14 15 21 16 22 17 23 24 25 18 29 1.4306 0.9902 1.4379 0.9935 1.4224 0.9901 1.4308 0.9874 1.3721 1.3021 1.3777 1.3017 1.3368 1.3348 1.4231 1.0149 1.021 1.4136 1.0121 1.0167 1.425 1.0149 1.0206 1.4169 1.0128 1.0171 1.5445 1.547 1.1229 1.5379 1.1147 1.5301 1.1214 1.1071 1.1057 1.4902 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 15 16 7 8 5 6 19 19 31 19 19 33 20 20 35 20 20 37 1 1 1 14 14 15 2 2 2 13 13 16 3 3 3 13 13 17 4 4 4 14 14 24 5 5 15 6 6 17 7 7 9 8 8 11 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 28 30 17 18 19 20 31 32 32 33 34 34 35 36 36 37 38 38 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 14 24 25 24 25 25 15 18 18 17 29 29 9 10 10 11 12 12 111.1526 110.1511 110.1688 108.9224 118.1247 116.0391 117.4898 117.191 115.6758 114.1478 111.1696 117.9372 115.8552 112.6334 115.4508 114.0792 111.1465 117.5063 115.5295 112.1443 108.0267 112.0401 102.2383 113.8869 110.7819 109.2554 109.1155 104.9772 106.489 112.2634 112.1078 111.444 109.2556 110.4381 102.5293 113.6235 110.2714 110.1536 110.6861 103.9851 109.1075 112.2821 110.5866 109.9746 117.6577 126.3616 115.9312 117.6052 127.5066 114.8812 116.6697 128.0472 115.1796 116.4533 128.7331 114.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 26 27 27 27 28 28 28 30 30 30 17 7 7 18 8 8 5 5 6 6 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 1 1 1 15 15 15 21 21 21 1 1 1 14 14 14 21 21 21 2 2 2 13 13 13 22 22 22 3 3 13 13 23 23 5 5 15 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 8 18 18 19 19 20 20 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 15 21 13 16 22 13 17 23 14 24 25 19 15 18 20 17 29 9 10 11 12 7 10 7 10 7 9 7 9 8 12 8 12 8 11 8 11 2 16 22 2 16 22 2 16 22 3 17 23 3 17 23 3 17 23 4 24 25 4 24 25 4 24 25 5 18 5 18 5 18 6 29 6 29 -71.5944 54.6448 171.5083 23.4455 143.9625 -97.7519 -53.2336 72.4397 -170.2074 59.185 179.9632 -62.7243 -161.1951 -177.5558 5.1202 -166.9978 -177.5865 3.4289 -164.8525 19.0523 173.7026 -6.5396 -135.156 41.4467 -4.2628 172.3399 -157.4648 26.3909 -19.6447 164.211 138.978 -40.8139 8.4146 -171.3773 152.6248 -27.614 16.5986 -163.6402 -41.8392 -157.7795 75.8725 -166.9891 77.0706 -49.2774 69.38 -46.5602 -172.9083 57.931 -65.8836 169.8928 -179.0838 57.1017 -67.122 -54.6297 -178.4442 57.3321 -67.7406 176.5446 53.2966 50.6719 -65.043 171.709 177.378 61.6631 -61.5849 -52.4882 125.1158 70.6814 -111.7147 -165.0313 12.5726 -119.3936 59.7186 63.242 -117.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10631 LenP2D= 33363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00371 0.00483 0.00652 0.00779 0.00833 0.01090 0.01235 0.01369 0.01386 0.01424 0.01443 0.01528 0.01583 0.01605 0.01647 0.01663 0.01767 0.01837 0.01936 0.02022 0.02388 0.02781 0.02905 0.03186 0.03521 0.03788 0.04086 0.04322 0.05040 0.05221 0.05617 0.05829 0.05918 0.06495 0.07674 0.07869 0.08419 0.11558 0.13271 0.14275 0.15343 0.15896 0.15994 0.15999 0.16001 0.16012 0.16020 0.16051 0.16076 0.16167 0.16273 0.17065 0.17954 0.19123 0.19922 0.20397 0.21326 0.22161 0.22837 0.23142 0.23580 0.23892 0.24724 0.24917 0.25153 0.25376 0.27259 0.28729 0.29548 0.29587 0.30277 0.31307 0.31558 0.32082 0.32225 0.32955 0.33089 0.33317 0.33636 0.38090 0.38922 0.39765 0.40617 0.41498 0.41898 0.42385 0.43047 0.43541 0.44116 0.44229 0.44565 0.44877 0.45157 0.45358 0.45561 0.45618 0.47617 0.48905 0.49439 0.49835 0.50969 0.51804 0.53000 0.58524 0.65112 0.66996 0.69875 RFO step: Lambda=-2.62544957D-07. 1 2 0.00085959 0.00000062 0.00001489 0.00001489 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.81172 1.94775 2.78890 1.89166 2.79204 1.87854 2.76558 1.88352 2.66289 2.53691 2.64405 2.51301 2.54050 2.56675 2.61640 1.92142 1.92366 2.60985 1.92045 1.92555 2.60224 1.91821 1.92276 2.59122 1.91794 1.93420 2.92824 2.92152 2.08742 2.90830 2.09843 2.89406 2.07762 2.08526 2.09749 2.73907 2.07565 1.81466 1.82394 1.85732 1.82513 2.04116 1.99760 1.95530 1.92959 2.11907 2.02668 2.07797 2.13300 2.03413 2.08630 2.14880 2.03428 2.09795 2.17073 1.99181 2.12001 1.88944 1.90959 1.84783 2.00732 1.90749 1.89560 1.87670 1.83941 1.91694 1.98799 1.92065 1.91936 1.90532 1.94636 1.81914 1.96720 1.92746 1.89275 1.92506 1.86665 1.93402 1.94117 1.89814 1.89885 2.00877 2.16444 2.10994 2.09642 2.12214 2.06458 2.04619 2.18448 2.05245 2.03206 2.15822 2.09290 -1.50137 0.69837 2.73813 0.56049 2.68714 -1.52931 -0.83027 1.35488 -2.88977 0.76455 2.87774 -1.33833 -2.98367 -3.11944 0.01370 3.10452 3.12430 -0.00691 -2.98075 0.17257 3.10880 -0.03673 -2.71573 0.41504 0.05866 -3.09376 -2.84066 0.31270 0.03979 -3.09003 3.06509 -0.07272 -0.00595 3.13943 3.09978 -0.04588 -0.00360 3.13392 -0.76356 -2.79487 1.32387 -2.90491 1.34697 -0.81747 1.24133 -0.78997 -2.95442 1.12150 -1.05150 3.11169 -3.03119 1.07900 -1.04100 -0.88786 -3.06086 1.10233 -0.91708 -2.98521 1.20719 1.13584 -0.93229 -3.02307 -2.98220 1.23285 -0.85793 -1.25616 1.89360 0.89414 -2.23929 3.03373 -0.09970 -3.10628 0.02527 0.02639 -3.12525 0.00000 0.00013 0.00001 -0.00003 0.00015 0.00002 0.00002 0.00002 -0.00012 0.00002 -0.00011 -0.00002 -0.00009 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00008 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00006 0.00007 0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00009 -0.00008 0.00012 0.00002 -0.00001 -0.00003 -0.00019 -0.00003 -0.00016 -0.00003 -0.00019 -0.00015 0.00003 0.00001 0.00001 0.00008 0.00003 0.00000 0.00001 0.00003 0.00000 0.00006 0.00005 -0.00004 -0.00004 -0.00012 0.00005 -0.00004 0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00003 0.00004 0.00011 -0.00004 0.00013 0.00011 0.00007 0.00009 0.00005 -0.00015 -0.00001 -0.00013 -0.00010 0.00011 -0.00020 -0.00021 0.00006 -0.00019 -0.00030 0.00021 -0.00023 -0.00002 0.00011 -0.00002 0.00002 -0.00015 0.00006 -0.00002 -0.00004 -0.00003 0.00007 -0.00006 0.00007 0.00006 0.00000 0.00000 0.00001 0.00002 -0.00009 0.00000 -0.00010 0.00001 0.00014 -0.00008 0.00004 0.00011 -0.00006 -0.00005 0.00007 0.00009 -0.00015 0.00014 0.00000 -0.00014 0.00014 0.00005 -0.00020 -0.00011 -0.00003 0.00009 0.00070 0.00075 0.00080 0.00039 0.00044 0.00034 0.00001 0.00011 0.00010 0.00026 0.00013 -0.00017 -0.00035 0.00016 -0.00016 0.00032 0.00023 -0.00064 -0.00071 0.00043 0.00051 -0.00045 -0.00037 0.00043 0.00034 -0.00042 -0.00051 -0.00189 -0.00183 0.00005 0.00012 -0.00147 -0.00154 0.00064 0.00057 0.00012 0.00014 0.00004 -0.00002 0.00000 -0.00010 0.00000 0.00003 -0.00008 0.00019 0.00014 0.00024 0.00026 0.00021 0.00031 0.00012 0.00007 0.00017 0.00024 0.00028 0.00020 0.00023 0.00027 0.00019 0.00026 0.00030 0.00022 -0.00033 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0.00014 0.00002 -0.00014 0.00009 -0.00014 -0.00003 0.00010 0.00021 -0.00020 0.00007 0.00000 0.00010 -0.00003 -0.00008 0.00013 -0.00010 0.00000 -0.00013 -0.00004 0.00010 -0.00001 0.00007 0.00018 -0.00014 -0.00003 0.00001 0.00013 -0.00014 0.00037 0.00001 -0.00038 0.00023 -0.00007 -0.00016 -0.00003 -0.00007 0.00009 0.00078 0.00094 0.00105 0.00101 0.00097 0.00087 -0.00030 -0.00026 -0.00027 -0.00013 -0.00044 0.00040 0.00025 -0.00023 -0.00019 0.00078 0.00005 0.00066 0.00039 0.00155 0.00223 -0.00065 0.00003 0.00205 0.00131 -0.00052 -0.00126 0.00108 0.00133 -0.00014 0.00011 0.00089 0.00062 0.00096 0.00069 -0.00051 -0.00050 -0.00059 -0.00042 -0.00041 -0.00051 -0.00044 -0.00043 -0.00053 0.00031 0.00024 0.00034 0.00022 0.00015 0.00025 0.00012 0.00005 0.00015 0.00086 0.00096 0.00081 0.00078 0.00088 0.00073 0.00073 0.00082 0.00067 -0.00018 -0.00099 -0.00017 -0.00098 -0.00013 -0.00094 -0.00003 -0.00007 0.00086 0.00082 2.81166 1.94801 2.78882 1.89154 2.79245 1.87859 2.76559 1.88350 2.66254 2.53691 2.64374 2.51294 2.54021 2.56656 2.61649 1.92150 1.92370 2.60998 1.92051 1.92556 2.60215 1.91823 1.92273 2.59121 1.91797 1.93411 2.92826 2.92130 2.08746 2.90832 2.09849 2.89395 2.07761 2.08523 2.09752 2.73902 2.07573 1.81473 1.82413 1.85714 1.82509 2.04126 1.99796 1.95573 1.92966 2.11866 2.02668 2.07766 2.13271 2.03412 2.08601 2.14877 2.03447 2.09786 2.17062 1.99208 2.11984 1.88939 1.90955 1.84797 2.00734 1.90735 1.89568 1.87656 1.83939 1.91703 1.98820 1.92045 1.91943 1.90532 1.94646 1.81911 1.96711 1.92759 1.89264 1.92506 1.86652 1.93398 1.94127 1.89814 1.89892 2.00895 2.16430 2.10991 2.09643 2.12227 2.06444 2.04657 2.18449 2.05207 2.03229 2.15815 2.09273 -1.50139 0.69830 2.73821 0.56128 2.68808 -1.52825 -0.82927 1.35585 -2.88890 0.76425 2.87748 -1.33860 -2.98381 -3.11988 0.01411 3.10477 3.12407 -0.00710 -2.97997 0.17262 3.10945 -0.03634 -2.71418 0.41727 0.05801 -3.09373 -2.83860 0.31402 0.03927 -3.09129 3.06617 -0.07139 -0.00609 3.13954 3.10067 -0.04526 -0.00264 3.13461 -0.76407 -2.79537 1.32328 -2.90533 1.34656 -0.81798 1.24089 -0.79040 -2.95494 1.12180 -1.05126 3.11203 -3.03097 1.07916 -1.04075 -0.88774 -3.06080 1.10248 -0.91622 -2.98426 1.20800 1.13662 -0.93142 -3.02234 -2.98148 1.23368 -0.85725 -1.25634 1.89260 0.89398 -2.24027 3.03360 -0.10064 -3.10632 0.02520 0.02725 -3.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000028 0.004373 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.956832e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 13 26 14 27 15 28 16 30 7 17 8 18 19 20 19 31 32 19 33 34 20 35 36 20 37 38 14 15 21 16 22 17 23 24 25 18 29 1.4879 1.0307 1.4758 1.001 1.4775 0.9941 1.4635 0.9967 1.4091 1.3425 1.3992 1.3298 1.3444 1.3583 1.3845 1.0168 1.018 1.3811 1.0163 1.019 1.377 1.0151 1.0175 1.3712 1.0149 1.0235 1.5496 1.546 1.1046 1.539 1.1104 1.5315 1.0994 1.1035 1.1099 1.4495 1.0984 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 15 16 7 8 5 6 19 19 31 19 19 33 20 20 35 20 20 37 1 1 1 14 14 15 2 2 2 13 13 16 3 3 3 13 13 17 4 4 4 14 14 24 5 5 15 6 6 17 7 7 9 8 8 11 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 28 30 17 18 19 20 31 32 32 33 34 34 35 36 36 37 38 38 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 14 24 25 24 25 25 15 18 18 17 29 29 9 10 10 11 12 12 103.9726 104.5043 106.4164 104.5723 116.9496 114.4541 112.0302 110.5574 121.4139 116.1203 119.0592 122.2119 116.5473 119.5362 123.1169 116.5555 120.204 124.3736 114.122 121.4674 108.257 109.4117 105.8727 115.0111 109.291 108.6096 107.5269 105.3907 109.8324 113.9034 110.0452 109.971 109.1666 111.5185 104.2291 112.712 110.4353 108.4465 110.2976 106.9511 110.8112 111.2207 108.7556 108.7959 115.0938 124.0135 120.8909 120.116 121.5898 118.2916 117.2383 125.1618 117.5967 116.4287 123.6569 119.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 26 26 26 27 27 27 28 28 28 30 30 30 17 7 7 18 8 8 5 5 6 6 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 1 1 1 15 15 15 21 21 21 1 1 1 14 14 14 21 21 21 2 2 2 13 13 13 22 22 22 3 3 13 13 23 23 5 5 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 8 18 18 19 19 20 20 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 14 15 21 13 16 22 13 17 23 14 24 25 19 15 18 20 17 29 9 10 11 12 7 10 7 10 7 9 7 9 8 12 8 12 8 11 8 11 2 16 22 2 16 22 2 16 22 3 17 23 3 17 23 3 17 23 4 24 25 4 24 25 4 24 25 5 18 5 18 5 18 6 29 6 -86.022 40.0134 156.883 32.1139 153.9616 -87.6228 -47.5711 77.6287 -165.5716 43.8056 164.8825 -76.6805 -170.9519 -178.7305 0.7852 177.876 179.0094 -0.3958 -170.7845 9.8876 178.121 -2.1046 -155.6 23.7799 3.3607 -177.2594 -162.7577 17.9167 2.2798 -177.0458 175.6169 -4.1664 -0.3408 179.8759 177.6044 -2.6287 -0.2065 179.5604 -43.749 -160.1342 75.8521 -166.4388 77.176 -46.8377 71.1232 -45.262 -169.2756 64.257 -60.2463 178.2867 -173.6743 61.8223 -59.6447 -50.8708 -175.3741 63.1588 -52.5449 -171.0401 69.1671 65.0788 -53.4164 -173.2092 -170.8676 70.6373 -49.1556 -71.9727 108.4951 51.2305 -128.3016 173.8198 -5.7124 -177.9769 1.4477 1.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1367999999999 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.642829 0.000000 2.861479 4.844398 0.000000 4.028655 2.853864 4.657230 0.000000 3.029119 4.692745 2.856230 5.776589 0.000000 4.667321 4.528558 4.347009 4.602947 3.439191 0.000000 4.202152 5.557592 4.168109 6.871254 1.372103 3.757499 0.000000 6.038241 5.667355 5.531341 5.463436 4.645859 1.377675 4.726363 0.000000 6.070775 7.399487 6.299427 9.094724 3.590708 5.831981 2.349456 6.560705 0.000000 5.031174 7.086819 4.828815 8.499247 2.869246 6.089311 2.472748 7.095105 2.394781 0.000000 8.095791 7.153792 7.822811 6.826490 6.886089 3.604559 6.785111 2.346700 8.287727 9.210930 0.000000 6.406446 4.974304 6.824966 4.950987 5.981999 2.856490 6.148717 2.481125 7.875333 8.582510 2.394379 0.000000 1.430569 2.430518 2.422359 2.884223 3.137579 3.711147 4.377005 5.027925 6.549374 5.677437 7.062628 5.426445 0.000000 2.408213 1.437870 3.816718 2.442766 3.760837 3.231333 4.702228 4.430645 6.793279 6.446061 6.148454 4.203638 1.544492 0.000000 2.469934 3.817087 1.422439 3.753354 2.426186 3.070249 3.694491 4.331298 6.003095 5.048842 6.577499 5.428456 1.546974 2.591058 0.000000 3.750346 2.361274 4.497441 1.430832 4.932312 3.357079 5.854978 4.232040 8.034730 7.744683 5.623728 3.663632 2.559389 1.537915 3.272261 0.000000 3.078656 4.310854 2.425827 4.844325 1.302097 2.390202 2.294016 3.645164 4.642573 4.094276 5.955874 5.066539 2.575163 3.093261 1.530118 3.968951 0.000000 4.388266 4.982263 3.577998 5.177994 2.493403 1.301742 2.834477 2.273116 5.006120 5.008188 4.601992 4.145572 3.613854 3.650733 2.560514 4.100610 1.490216 0.000000 4.887825 6.512447 4.907914 8.012390 2.315832 5.090445 1.336814 6.010612 1.423067 1.413563 8.005357 7.430004 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9.507705 11.429396 10.209482 0.000000 8.867433 9.010685 7.524721 8.528550 7.125472 3.831338 7.043288 2.455639 8.701438 9.400769 1.017479 3.276188 7.854583 7.627184 6.730054 7.334457 6.090439 4.687033 8.310668 2.045557 8.474150 7.010686 6.072046 6.461606 7.345293 8.407961 9.459832 8.324273 4.590117 9.277109 9.576682 8.064853 10.346159 9.314850 1.762050 0.000000 7.882016 7.909860 6.116864 6.433992 7.133232 3.627093 7.744442 3.338604 9.933126 9.760940 2.655320 1.014928 6.530535 6.513391 5.538571 5.738954 5.800560 4.955982 9.065101 2.117014 6.686218 6.439173 4.500969 4.649487 6.044256 7.831599 8.447548 7.087156 5.624582 7.372755 10.850575 9.610937 10.764027 9.300971 2.513671 3.658961 0.000000 6.137597 6.416194 4.397377 5.241480 5.432317 2.179269 6.170102 2.549867 8.434019 8.069058 3.264818 1.023535 4.828874 4.974248 3.764381 4.453347 4.090564 3.443498 7.463488 2.018663 5.058614 4.923815 2.745540 3.376770 4.956972 6.074525 6.850068 5.349187 4.296595 6.107481 9.343058 8.221111 9.068404 7.563922 3.641895 4.058456 1.778272 0.000000 0.3079408 0.2162435 0.1465564 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10499 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.83D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1052.80465507822 -1052.93687247064 -0.132217392417 -1053.14115865026 -0.204286179624 -1053.14476390519 -0.003605254929 -1053.16628912028 -0.021525215091 -1053.17089571425 -0.004606593965 -1053.17107731506 -0.000181600813 -1053.17108691787 -0.000009602808 -1053.17109152667 -0.000004608800 -1053.17116323417 -0.000071707503 -1053.17116347675 -0.000000242582 -1053.17116352173 -0.000000044974 -1053.17116371794 -0.000000196213 -1053.17116374369 -0.000000025747 -1053.17116374434 -0.000000000653 -1053.17116374449 -0.000000000150 -1053.17116374455 -0.000000000061 -1053.17116374453 0.000000000025 -1053.17116374 18 1.048978187803e+03 -5.798335166055e+03 2.030788139393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82576475e-01 2.18182400e+00 -1.33608544e+00 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 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029227745 0.009194643 -0.011628189 -0.009965220 -0.021085138 -0.019740728 -0.023094713 0.002471571 0.023355649 -0.008693171 -0.020816677 0.011299507 -0.032427676 -0.006864264 0.005408414 -0.004192807 -0.015450410 -0.010012361 0.009339404 0.023462198 -0.013635506 0.026812964 0.010893243 0.004146607 -0.000030250 -0.009575066 0.015742087 0.013660131 -0.010282812 -0.012143314 -0.015979848 -0.009633358 0.005358792 -0.003556416 0.019773464 0.008815477 0.016845991 -0.015168057 0.008255256 0.010862209 0.004668129 0.003109524 0.012426524 -0.007898512 -0.000134911 0.009561694 0.011124201 0.006792606 0.022356095 -0.015815947 0.006157598 -0.020692001 0.013163085 -0.001281553 -0.000912928 0.009702554 -0.001730718 0.009051237 -0.004087971 -0.004726686 0.010521808 0.008878919 -0.002318520 0.000534473 -0.000545249 0.009676376 -0.004746123 0.004163680 -0.012900789 -0.000639070 0.003049664 -0.007189296 0.002729316 0.005628649 -0.003994117 0.002211902 0.007731964 0.001920864 0.000264876 0.003759372 0.002625384 0.000947340 0.000213100 -0.003448981 0.010059389 0.000735808 -0.001802938 -0.002012915 0.000108907 -0.003924661 -0.008118374 0.008083526 0.001043496 0.001184346 -0.007825858 -0.002709673 -0.002912675 0.008918028 -0.005407978 0.005246883 -0.006316249 0.007980190 0.005940026 -0.007326407 -0.006983789 -0.005795595 0.006676534 0.000024747 0.010060221 -0.000630472 -0.003243016 -0.007619304 -0.003078789 0.007245151 0.032427676 0.010714152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.22157454926 -1053.22158518277 -0.000010633513 -1053.22158357452 0.000001608256 -1053.22158535474 -0.000001780222 -1053.22158541413 -0.000000059387 -1053.22158542348 -0.000000009359 -1053.22158542552 -0.000000002040 -1053.22158542559 -0.000000000062 -1053.22158542559 -0.000000000008 -1053.22158543 9 1.048618914419e+03 -5.751501214862e+03 2.007781666461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743430 -18.741880 -18.741352 -18.731878 -14.034983 -14.029967 -14.029795 -14.027337 -14.025784 -14.021909 -13.999284 -13.997019 -10.020251 -10.018237 -9.943678 -9.937255 -9.936246 -9.935511 -9.926331 -9.916755 -0.936467 -0.932456 -0.928286 -0.915286 -0.898473 -0.885162 -0.873661 -0.866907 -0.820882 -0.818859 -0.762259 -0.730686 -0.689152 -0.640071 -0.606950 -0.583931 -0.566122 -0.552128 -0.533283 -0.522820 -0.521001 -0.509663 -0.502499 -0.470144 -0.453548 -0.449897 -0.447475 -0.442040 -0.434239 -0.421137 -0.414861 -0.409751 -0.386629 -0.382555 -0.377232 -0.361284 -0.356981 -0.344109 -0.341887 -0.325641 -0.316450 -0.301747 -0.296602 -0.289065 -0.267069 -0.259884 -0.256437 -0.243758 -0.242647 -0.228173 -0.217374 -0.206563 -0.200006 -0.193052 -0.190185 -0.179204 -0.166784 -0.088584 -0.009477 0.016771 0.028836 0.032570 0.033375 0.047850 0.064937 0.067430 0.078383 0.084000 0.095599 0.099879 0.104059 0.112864 0.125272 0.133684 0.140320 0.144721 0.148716 0.154523 0.164921 0.170618 0.171582 0.177543 0.182854 0.189285 0.192043 0.211846 0.215296 0.228321 0.234822 0.241139 0.245240 0.249341 0.277490 0.283250 0.287905 0.292355 0.305416 0.307148 0.310743 0.333084 0.341627 0.343668 0.359229 0.365609 0.372386 0.377203 0.381631 0.391491 0.398505 0.412248 0.413360 0.419972 0.429047 0.430941 0.434117 0.439747 0.444642 0.446195 0.455235 0.465636 0.470455 0.478431 0.482650 0.493418 0.502951 0.505507 0.508663 0.523298 0.532623 0.536928 0.582447 0.588879 0.606751 0.613324 0.635909 0.636324 0.642672 0.655850 0.657754 0.672150 0.681625 0.688809 0.704519 0.721951 0.727140 0.759329 0.766461 0.770809 0.795493 0.811733 0.825823 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85946 0.93804 0.93534 1.07077 1.05883 1.30178 0.39091 0.25230 0.55215 1.13234 0.85950 0.94046 0.92294 0.97389 1.23251 1.23296 0.23480 0.47436 0.48322 1.13238 0.85941 0.94705 0.92484 1.06289 1.33003 1.03358 0.27220 0.51955 0.34760 1.13235 0.85951 0.94622 0.90514 1.06732 1.10068 1.27007 0.28895 0.38296 0.48703 1.15975 0.83029 0.87201 0.82229 1.11142 0.88653 0.90370 0.29585 0.09040 0.30572 1.15986 0.83020 0.89481 0.78637 0.88586 1.10225 0.88299 -0.02411 0.29789 0.30461 1.15982 0.83026 0.89008 0.77478 1.06023 0.85584 0.97574 0.24313 0.06046 0.30285 1.15987 0.83021 0.89421 0.78918 0.83068 1.05531 0.99371 -0.02145 0.28487 0.33300 1.15906 0.83138 0.82197 0.72455 1.05412 0.98150 1.11897 0.30284 0.21748 0.41043 1.15904 0.83143 0.82077 0.71468 0.95910 1.08325 1.11813 0.17308 0.36651 0.40000 1.15903 0.83142 0.82088 0.71564 0.95382 1.04453 1.16445 0.16413 0.29498 0.47073 1.15902 0.83144 0.82087 0.71128 1.01725 0.99524 1.15369 0.23698 0.22756 0.46319 1.17446 0.81401 0.74067 0.57869 0.74590 0.88874 0.90896 0.07703 0.15420 0.12832 1.17445 0.81405 0.74398 0.54579 0.77824 0.91490 0.85392 0.03181 0.16098 0.09242 1.17438 0.81396 0.73500 0.61892 0.93929 0.89669 0.73260 0.18422 0.10728 0.03780 1.17440 0.81423 0.74376 0.60413 0.89432 0.75113 0.94380 0.11954 0.06766 0.20633 1.17442 0.81403 0.77037 0.34580 0.88513 0.87619 0.79475 -0.03300 -0.04881 0.15400 1.17435 0.81409 0.76548 0.53195 0.88184 0.92110 0.80220 0.09511 0.19221 0.21127 1.17448 0.81457 0.79413 0.14965 0.86165 0.85341 0.80233 0.12300 0.02923 0.13367 1.17450 0.81456 0.79775 0.13935 0.87534 0.84262 0.79449 0.01213 0.11868 0.15209 0.51205 0.21520 0.51566 0.26708 0.51516 0.23456 0.51582 0.28464 0.51410 0.28154 0.44914 0.20027 0.46687 0.16620 0.48373 0.17635 0.50600 0.21372 0.47527 0.16826 0.49309 0.19578 0.48636 0.17632 0.49212 0.19336 0.48209 0.16523 0.49265 0.18954 0.48446 0.17184 0.49250 0.19541 0.47238 0.15958 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.491942 -0.486975 -0.429524 -0.440225 -0.277964 -0.120730 -0.153204 -0.149586 -0.622316 -0.625986 -0.619624 -0.616522 -0.210979 -0.110540 -0.240135 -0.319287 0.267112 -0.389600 0.263872 0.278495 0.272748 0.217255 0.250283 0.199540 0.204353 0.350594 0.366932 0.339924 0.280282 0.356463 0.311135 0.337318 0.314522 0.352673 0.317811 0.343699 0.312088 0.368039 0.00000 1.26899394e+00 2.46142086e+00 -2.21527038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2255 6.2563 -0.5631 7.0613 -57.4921 -108.3675 -129.0726 -31.4041 2.6657 -10.7311 40.8187 -10.0568 -30.7619 -31.4041 2.6657 -10.7311 225.4988 242.7757 4.1440 -70.2211 33.9980 39.6194 -3.8052 19.8070 -17.1796 -8.9290 -2335.2678 -3273.7580 -915.3280 -211.7197 -92.1837 -103.6366 -320.8965 -308.3298 -65.8542 -981.1190 -970.2864 -731.1757 -150.0741 2.0975 63.7853 0 -1053.2215854 7.985E-9 4.68E-5 30.3476925,-7.4769773,-22.8707152,-23.3481566,1.9818855,-7.978319 C01[X(C8H18N8O4)] 1.2689939 2.4614209 -0.221527 @ -0.000001026 -0.000089852 0.000012460 -0.000038198 -0.000005407 0.000043990 -0.000020437 0.000010043 0.000148495 0.000012101 -0.000040448 0.000008639 0.000032455 0.000112843 -0.000071160 0.000085437 0.000114738 -0.000035585 -0.000152360 -0.000098239 0.000070169 -0.000083632 -0.000115080 0.000052339 -0.000047013 -0.000053140 -0.000049283 -0.000003133 0.000033694 0.000009517 -0.000072943 -0.000021688 0.000027414 -0.000006557 0.000067769 0.000011277 -0.000025789 0.000023503 0.000013138 0.000030110 -0.000016429 -0.000012326 0.000029555 0.000017035 -0.000119934 0.000012843 0.000018558 -0.000021882 0.000031709 -0.000083626 -0.000033002 -0.000023368 -0.000040534 0.000026839 0.000175590 -0.000000449 0.000006246 0.000052974 0.000021825 -0.000037098 0.000013933 -0.000005740 0.000000226 -0.000001728 0.000010814 0.000012846 -0.000006120 0.000016841 -0.000004273 -0.000011142 0.000003769 0.000018491 0.000007067 -0.000010500 0.000007145 0.000022814 0.000126918 -0.000012536 0.000023897 -0.000016686 -0.000020225 -0.000027405 -0.000003608 -0.000006634 -0.000002680 0.000021466 -0.000001766 -0.000018666 0.000010832 0.000005101 -0.000005357 0.000022602 0.000014464 0.000005237 0.000011613 -0.000011900 -0.000017210 -0.000006009 -0.000031963 0.000000791 -0.000011796 -0.000015330 0.000004365 0.000002875 0.000006214 0.000001993 -0.000016083 0.000005453 0.000001295 -0.000008798 0.000004474 0.000020599 -0.000003623 -0.000020037 272.1367999999999 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000255046 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C8H18N8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1367999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3241.inp" -scrdir="/scratch/" chk=000255046-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 000255046 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 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000065 0.082294 0.028158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.8790304314 236 552 236 77 77 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1367999999999 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675152 0.000000 2.931608 4.899005 0.000000 4.212449 2.734745 4.946015 0.000000 2.655267 4.397515 3.052414 5.788545 0.000000 5.101581 5.698196 3.818936 5.527766 3.652882 0.000000 3.900283 5.356989 4.346336 6.950665 1.409139 4.120676 0.000000 6.439424 6.849912 5.157782 6.608826 4.760246 1.399172 4.904087 0.000000 5.563584 6.939167 6.443145 8.961811 3.560809 6.316582 2.329834 6.869630 0.000000 3.894744 5.893860 4.967006 7.883801 2.682333 6.231111 2.419334 7.186373 2.365562 0.000000 8.583392 8.688348 7.095249 7.932799 7.078716 3.539769 7.197731 2.325106 9.045669 9.500681 0.000000 7.065598 7.226417 5.356327 6.039871 6.158091 2.615362 6.734541 2.406146 8.918662 8.776240 2.379034 0.000000 1.487898 2.440614 2.464336 3.066838 2.935684 4.120643 4.262513 5.477888 6.295304 4.962788 7.458895 5.773537 0.000000 2.461617 1.475825 3.876986 2.464338 3.546058 4.247290 4.590597 5.425069 6.516344 5.608327 7.275598 5.788682 1.549559 0.000000 2.476486 3.845370 1.477482 4.038035 2.427245 2.907765 3.728923 4.306076 5.982076 4.851974 6.339633 4.704544 1.546003 2.610932 0.000000 3.831662 2.398375 4.556937 1.463484 4.809718 4.363391 5.829230 5.387889 7.861763 7.079619 6.841045 5.195642 2.588877 1.539006 3.325397 0.000000 2.987271 4.354616 2.487628 5.117596 1.342477 2.409075 2.345764 3.652070 4.669121 4.004392 5.924062 4.835159 2.561997 3.145141 1.531470 4.073945 0.000000 4.383572 5.301143 3.529841 5.759993 2.465795 1.329828 2.792501 2.294911 4.999412 4.956284 4.614483 3.944094 3.745842 3.966806 2.593379 4.541141 1.449454 0.000000 4.267934 5.908095 5.103162 7.815952 2.283459 5.448291 1.344375 6.227420 1.384537 1.381071 8.507591 8.056958 5.016731 5.419509 4.703864 6.800055 3.505752 4.121774 0.000000 7.264479 7.481377 5.746450 6.741831 5.898848 2.266546 6.194080 1.358267 8.216226 8.416007 1.377048 1.371212 6.119439 6.037254 4.980793 5.666684 4.675539 3.471055 7.524912 0.000000 2.081594 2.771767 2.623182 2.653674 3.937344 4.792536 5.305867 6.154055 7.319087 5.809868 7.969669 6.049225 1.104613 2.179967 2.168003 2.728277 3.498428 4.624568 6.007630 6.612946 0.000000 2.847190 2.126768 4.183098 3.418668 3.069521 3.793085 3.856420 4.846864 5.736000 5.191439 6.789120 5.628433 2.194037 1.110443 2.779865 2.183806 2.733184 3.342693 4.764570 5.624679 3.095147 0.000000 3.434896 4.253114 2.047010 3.776580 3.329137 2.407741 4.490531 3.758792 6.806093 5.878457 5.560563 3.723438 2.187644 2.872868 1.099431 3.051984 2.149346 2.633635 5.597986 4.185372 2.528355 3.077450 0.000000 4.236222 3.376945 4.219124 2.073913 4.790721 3.580359 5.805882 4.561800 7.984044 7.281951 5.891021 4.122294 2.813163 2.194447 3.018339 1.103474 3.798026 4.029192 6.909866 4.695129 2.947381 2.609053 2.409590 0.000000 4.615632 2.701577 5.562169 2.127913 5.391279 4.798369 6.224189 5.620541 8.122660 7.597945 6.916917 5.541707 3.526729 2.167717 4.236824 1.109942 4.716347 4.987755 7.195698 5.880771 3.782432 2.436271 3.953489 1.799688 0.000000 1.030705 3.228747 2.970179 4.915304 1.720292 4.712972 2.892857 5.984471 4.559336 2.999457 8.227437 6.939838 2.004192 2.810679 2.440837 4.263123 2.393377 3.784950 3.250862 6.953856 2.870736 2.793888 3.489905 4.553801 4.949678 0.000000 2.011947 1.001024 4.650771 3.461925 4.040970 5.967105 5.022607 7.189376 6.461985 5.183836 9.173138 7.709152 2.346670 1.979927 3.794556 3.206733 4.256790 5.393860 5.388148 7.926027 2.721253 2.523910 4.430749 4.067402 3.647465 2.619615 0.000000 2.439029 4.796375 0.994081 5.262963 2.891954 4.570079 4.195587 5.914776 6.085744 4.334955 7.958321 6.303306 2.509500 4.016022 2.000332 4.942368 2.782117 4.042889 4.711369 6.617394 2.693651 4.338744 2.851101 4.805544 5.932956 2.484347 4.352913 0.000000 5.041094 5.953515 4.431757 6.693047 2.725031 2.122546 2.459723 2.507311 4.370715 4.817517 4.756416 4.616253 4.622195 4.729793 3.577949 5.399900 2.194657 1.098389 3.752879 3.846836 5.579008 3.930003 3.725859 4.967170 5.708318 4.284752 6.000927 4.820321 0.000000 3.975024 2.165041 5.268789 0.996714 5.858593 6.154037 7.003228 7.281131 8.857364 7.692668 8.741894 6.924513 3.134782 2.461378 4.391432 1.967036 5.403193 6.199623 7.729577 7.539725 2.740255 3.464769 4.360780 2.855852 2.447875 4.758269 2.859025 5.406850 7.070857 0.000000 6.231189 7.738377 7.113477 9.831157 4.376475 7.239316 3.235857 7.785769 1.016774 2.613717 9.944059 9.835752 7.090310 7.397606 6.795864 8.784815 5.539902 5.920955 2.101968 9.131962 8.072359 6.669357 7.664774 8.927574 9.072733 5.250915 7.182117 6.670769 5.291065 9.685208 0.000000 6.045546 7.168302 6.783782 9.084902 3.842941 6.053858 2.464882 6.421655 1.017956 3.268235 8.493790 8.603424 6.582081 6.642501 6.177211 7.876759 4.748298 4.790550 2.047968 7.778929 7.650665 5.746309 6.879575 7.937501 8.039147 5.037491 6.820455 6.561745 3.997892 9.047153 1.753716 0.000000 4.530881 6.419910 5.860421 8.584330 3.656553 7.227245 3.320566 8.164453 2.610002 1.016258 10.475665 9.779408 5.738269 6.326873 5.779443 7.837200 4.990686 5.944458 2.106286 9.407777 6.538610 5.933688 6.826669 8.127826 8.315470 3.736290 5.638979 5.149744 5.760255 8.300474 2.523090 3.608062 0.000000 3.109900 5.388958 4.109404 7.208831 2.322152 5.900192 2.617718 6.991248 3.272640 1.018956 9.306503 8.346110 4.220169 5.072246 4.142580 6.524260 3.559838 4.714234 2.050252 8.136134 4.973318 4.829349 5.211361 6.711796 7.157696 2.302621 4.642973 3.394746 4.800169 7.032507 3.608376 4.083982 1.758415 0.000000 9.347847 9.371125 7.746317 8.364362 7.982265 4.373434 8.169984 3.270558 10.051058 10.445555 1.015075 2.638265 8.149197 7.964474 7.051546 7.378990 6.781079 5.529435 9.485666 2.110455 8.563563 7.561903 6.186252 6.385603 7.444283 9.058930 9.901277 8.653021 5.741421 9.227559 10.947693 9.507705 11.429396 10.209482 0.000000 8.867433 9.010685 7.524722 8.528550 7.125472 3.831339 7.043288 2.455639 8.701437 9.400770 1.017479 3.276188 7.854583 7.627184 6.730053 7.334457 6.090439 4.687034 8.310668 2.045558 8.474150 7.010687 6.072047 6.461606 7.345293 8.407961 9.459832 8.324273 4.590117 9.277109 9.576682 8.064853 10.346159 9.314850 1.762050 0.000000 7.882017 7.909860 6.116864 6.433992 7.133233 3.627093 7.744443 3.338605 9.933126 9.760941 2.655320 1.014928 6.530535 6.513391 5.538571 5.738954 5.800560 4.955983 9.065101 2.117015 6.686218 6.439174 4.500970 4.649487 6.044256 7.831599 8.447548 7.087157 5.624583 7.372755 10.850575 9.610937 10.764027 9.300971 2.513670 3.658961 0.000000 6.137597 6.416193 4.397376 5.241480 5.432317 2.179269 6.170102 2.549867 8.434018 8.069059 3.264818 1.023534 4.828874 4.974248 3.764381 4.453347 4.090564 3.443498 7.463488 2.018663 5.058614 4.923815 2.745541 3.376770 4.956972 6.074525 6.850068 5.349187 4.296596 6.107481 9.343058 8.221111 9.068404 7.563922 3.641894 4.058456 1.778272 0.000000 C8H18N8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1367999999999 AuxInfo=1/0/N:18,16,17,14,15,13,20,19,11,12,9,10,6,5,8,7,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,3.3,7.3,8.3,13.2,14.2,15.2,16.2/rA:38OOOON2N2N2N2NNNNCCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1;s2s13;s3s13;s4s14;s5s15;s6s17;s7s9s10;s8s11s12;s13;s14;s15;s16;s16;s1;s2;s3;s18;s4;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3079408 0.2162435 0.1465564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10499 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.83D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 225 226 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1052.87402324776 -1052.99632420465 -0.122300956888 -1053.17980087462 -0.183476669971 -1053.19374324454 -0.013942369923 -1053.20318193335 -0.009438688808 -1053.22035829755 -0.017176364199 -1053.22147043674 -0.001112139190 -1053.22151787667 -0.000047439924 -1053.22153229867 -0.000014422003 -1053.22153868591 -0.000006387242 -1053.22153803968 0.000000646226 -1053.22153904649 -0.000001006811 -1053.22153907473 -0.000000028240 -1053.22153910405 -0.000000029314 -1053.22153910732 -0.000000003271 -1053.22153910797 -0.000000000651 -1053.22153910804 -0.000000000068 -1053.22153910808 -0.000000000042 -1053.22153911 18 1.048619145041e+03 -5.751501333594e+03 2.007781619013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.08D+03 4.32D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.41D+02 5.16D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.82D+00 1.31D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.30D-04 2.33D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.70D-08 1.73D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.76D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.23D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.125 -19.130 169.106 -1.674 25.296 116.569 864.225 -60.227 269.387 -14.817 63.469 200.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3811.400S 2018-02-13T18:10:20.000+01:00 -18.74343 -18.74188 -18.74136 -18.73188 -14.03498 -14.02997 -14.02980 -14.02734 -14.02577 -14.02190 -13.99929 -13.99702 -10.02025 -10.01824 -9.94368 -9.93725 -9.93625 -9.93550 -9.92633 -9.91675 -0.93647 -0.93245 -0.92829 -0.91529 -0.89847 -0.88517 -0.87366 -0.86691 -0.82088 -0.81886 -0.76226 -0.73068 -0.68916 -0.64007 -0.60695 -0.58393 -0.56612 -0.55213 -0.53328 -0.52282 -0.52100 -0.50966 -0.50250 -0.47015 -0.45355 -0.44990 -0.44747 -0.44204 -0.43424 -0.42114 -0.41486 -0.40975 -0.38663 -0.38256 -0.37723 -0.36128 -0.35698 -0.34411 -0.34189 -0.32564 -0.31645 -0.30174 -0.29660 -0.28907 -0.26707 -0.25989 -0.25644 -0.24375 -0.24265 -0.22818 -0.21738 -0.20656 -0.20001 -0.19305 -0.19019 -0.17920 -0.16678 -0.08858 -0.00947 0.01677 0.02884 0.03257 0.03338 0.04785 0.06494 0.06743 0.07838 0.08400 0.09560 0.09988 0.10406 0.11286 0.12527 0.13368 0.14032 0.14473 0.14871 0.15452 0.16492 0.17061 0.17158 0.17754 0.18284 0.18929 0.19204 0.21184 0.21529 0.22832 0.23485 0.24115 0.24522 0.24934 0.27749 0.28320 0.28786 0.29235 0.30541 0.30716 0.31073 0.33312 0.34166 0.34366 0.35924 0.36561 0.37240 0.37722 0.38164 0.39150 0.39852 0.41225 0.41338 0.41997 0.42906 0.43096 0.43412 0.43976 0.44466 0.44620 0.45522 0.46563 0.47046 0.47843 0.48264 0.49340 0.50298 0.50551 0.50864 0.52329 0.53263 0.53691 0.58245 0.58888 0.60676 0.61334 0.63591 0.63636 0.64267 0.65588 0.65778 0.67215 0.68164 0.68880 0.70451 0.72193 0.72715 0.75933 0.76646 0.77080 0.79548 0.81175 0.82583 0.83849 0.84416 0.85481 0.88064 0.88762 0.89394 0.90490 0.91313 0.93584 0.93844 0.94692 0.95703 0.96467 0.98336 0.99756 1.01513 1.02397 1.02919 1.04356 1.05013 1.07510 1.08292 1.09851 1.11111 1.13090 1.14041 1.15823 1.21957 1.22234 1.26488 1.28587 1.30096 1.32239 1.35118 1.37831 1.38407 1.39591 1.43724 1.44619 1.49493 1.55740 1.66818 1.69833 1.74174 1.83357 22.35192 22.35675 22.41052 22.48056 22.58541 22.64268 22.67195 22.67776 31.40791 31.41109 31.46120 31.46413 31.49377 31.52140 31.54618 31.57183 41.50919 41.51644 41.54197 41.57863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.491948 -0.486946 -0.429580 -0.440211 -0.278088 -0.120754 -0.153158 -0.149532 -0.622288 -0.625916 -0.619673 -0.616538 -0.210918 -0.110499 -0.240137 -0.319373 0.267412 -0.389585 0.263694 0.278447 0.272728 0.217240 0.250274 0.199552 0.204368 0.350555 0.366924 0.339921 0.280327 0.356459 0.311128 0.337321 0.314516 0.352653 0.317811 0.343696 0.312094 0.368022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N N N N N C C C C C C C C -0.141393 -0.120022 -0.089659 -0.083751 -0.278088 -0.120754 -0.153158 -0.149532 0.026162 0.041254 0.041835 0.063578 0.061810 0.106741 0.010137 0.084546 0.267412 -0.109258 0.263694 0.278447 0.00000 -3.05760157e-01 -2.70894876e+00 -5.34059006e-01 3.64124673e+02 -1.91297694e+01 1.69105787e+02 -1.67434744e+00 2.52956311e+01 1.16569275e+02 -8.1907 -4.1576 -0.0006 -0.0004 -0.0002 2.6918 10.7387 32.1269 36.3675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0141 32.1052 36.3548 43.9314 54.2621 56.2171 86.5173 96.5060 106.9395 129.6033 146.8677 159.8131 178.1151 211.5592 211.8826 234.0400 244.6837 250.1982 266.8025 284.0489 324.4692 331.5351 355.0677 378.0885 409.6367 414.4703 424.9242 429.5934 442.1645 449.5542 478.2107 509.2340 524.5624 526.9658 542.8954 566.1696 580.3270 601.2752 625.6576 647.7962 653.0927 663.7192 673.5131 685.7761 717.8899 755.8824 829.6566 871.6242 882.3479 897.9814 927.4271 938.7912 947.1749 955.8965 962.3596 998.7904 1009.3329 1022.7151 1037.1066 1048.2032 1051.3932 1068.1159 1093.5293 1125.4311 1155.2147 1172.7073 1210.6662 1227.3073 1244.0358 1267.8113 1294.6272 1313.3874 1324.1178 1327.0690 1361.2501 1380.0981 1389.8710 1397.9295 1465.4458 1469.4974 1481.5271 1489.6258 1502.0497 1515.1493 1547.3073 1567.5183 1591.1099 1602.6076 1623.1573 1632.4776 2848.1504 2962.0770 2980.9230 3056.1784 3067.6909 3097.2468 3106.8629 3401.9326 3479.0264 3487.2771 3517.3244 3537.3561 3547.2294 3559.7132 3679.6718 3684.8493 3695.8898 3713.8939 6.4350 4.9439 4.6499 5.5102 4.1973 5.0429 5.5578 5.2331 5.8958 5.8889 3.4270 1.4007 4.2690 3.8154 3.9499 4.5337 4.7730 3.5706 2.2880 1.6487 4.3255 3.6073 3.0973 2.5447 1.7406 2.5636 1.3077 1.6590 2.1992 3.1523 3.1218 3.2186 1.1958 1.3023 1.2046 3.4150 1.6191 2.1886 1.5130 2.5088 2.5479 3.7649 4.8958 5.2661 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