Gaussian 09 GINC-KIMIK2031 CBGUSER 000175510 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.16499999999985 0 1 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24838.inp" -scrdir="/scratch/" chk=000175510.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175510 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 15 16 16 16 10 11 13 30 14 31 13 14 15 9 15 26 10 12 13 17 11 14 18 19 20 21 22 23 24 25 16 27 28 29 1.821 1.8067 1.3586 0.9811 1.3545 0.9809 1.224 1.225 1.2281 1.4415 1.3863 1.0162 1.5345 1.528 1.522 1.0976 1.5308 1.5197 1.0979 1.0953 1.0959 1.0957 1.0958 1.0955 1.095 1.0958 1.5053 1.0934 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 9 9 15 10 10 10 12 12 13 7 7 7 11 11 14 1 1 1 8 8 19 1 1 1 9 9 21 8 8 8 23 23 24 2 2 4 3 3 5 6 6 7 15 15 15 27 27 28 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 30 31 15 26 26 12 13 17 13 17 17 11 14 18 14 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 4 8 8 5 9 9 7 16 16 27 28 29 28 29 29 98.1761 111.8616 111.9603 123.2842 117.8575 118.8532 110.1315 112.1349 108.7686 108.2164 109.2023 108.3332 111.9737 111.9229 106.5612 112.3629 108.1075 105.4473 111.9362 108.5 108.1989 109.7755 110.1623 108.1703 113.7604 108.5261 107.7817 109.7354 109.0515 107.8074 110.8538 110.8945 111.348 107.9431 107.4196 108.2346 122.8432 112.1603 124.9846 122.9466 113.2897 123.7596 125.7819 121.8452 112.3642 109.7008 109.5037 110.2104 109.2332 108.6865 109.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 30 30 31 31 15 15 15 26 26 26 9 9 26 26 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 12 12 17 17 7 7 7 14 14 14 18 18 18 7 7 11 11 18 18 6 6 6 7 7 7 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 11 11 11 13 13 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 8 19 20 9 21 22 4 8 5 9 11 14 18 11 14 18 6 16 6 16 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 1 21 22 1 21 22 1 21 22 3 5 3 5 3 5 27 28 29 27 28 29 176.9512 -61.7588 55.3804 178.2933 -59.2519 57.2473 -0.4665 -179.2678 0.2896 179.5686 88.0334 -144.7632 -29.9777 -91.1368 36.0667 150.8522 0.0051 178.9389 179.1674 -1.8988 -179.3323 60.1167 -58.8981 -58.7651 -179.3161 61.6691 61.0278 -59.5232 -178.538 -178.9209 -59.0335 61.5515 58.1829 178.0703 -61.3447 -59.5447 60.3428 -179.0722 149.0259 -29.7449 -89.3037 91.9255 28.9792 -149.7916 67.2558 -54.5309 -172.4106 -59.7108 178.5025 60.6228 -175.6585 62.5549 -55.3248 -5.0448 174.2274 121.9489 -58.7789 -120.5116 58.7606 -11.3419 108.527 -130.9757 169.6763 -70.4548 50.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7456 LenP2D= 23516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.05D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00078 0.00308 0.00369 0.00382 0.00433 0.00501 0.00602 0.00738 0.01445 0.01910 0.02211 0.02290 0.03556 0.03906 0.04078 0.04296 0.04495 0.04663 0.04851 0.05329 0.05455 0.05541 0.05593 0.05670 0.05698 0.05790 0.06461 0.07007 0.07969 0.11198 0.11490 0.13825 0.14050 0.14638 0.15602 0.15990 0.15994 0.16021 0.16036 0.16064 0.16128 0.16385 0.16452 0.17669 0.18351 0.19951 0.20114 0.21875 0.22562 0.23141 0.24636 0.24978 0.25115 0.25608 0.25730 0.26467 0.26906 0.28727 0.29355 0.29432 0.30095 0.30501 0.32220 0.33255 0.33963 0.33980 0.34126 0.34158 0.34197 0.34214 0.34252 0.34329 0.34401 0.34465 0.34569 0.35396 0.40066 0.45058 0.46905 0.48492 0.51054 0.51212 0.53639 0.84454 0.92615 0.93377 RFO step: Lambda=-6.24562780D-08. 1 2 3 0.00239203 0.00000260 0.00000000 0.00000127 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.59956 3.58314 2.64899 1.88292 2.64376 1.88115 2.36195 2.36153 2.40165 2.76713 2.61975 1.92819 2.91020 2.94175 2.88324 2.08687 2.92678 2.88581 2.10168 2.08204 2.08481 2.07926 2.08187 2.08654 2.08629 2.08681 2.87783 2.08571 2.08519 2.08496 1.73258 1.90532 1.90852 2.09766 2.06669 2.11747 1.92434 1.92860 1.92639 1.89210 1.90237 1.88922 1.96843 1.96277 1.86409 1.91775 1.86104 1.88418 1.91328 1.88516 1.88310 1.93790 1.92055 1.92268 1.95178 1.88731 1.88298 1.90225 1.92628 1.91259 1.93558 1.91855 1.93040 1.88966 1.89282 1.89580 2.13176 1.94773 2.20269 2.13315 1.97148 2.17851 2.11617 2.14348 2.02352 1.90450 1.90230 1.98040 1.87057 1.89995 1.90301 3.10068 -1.06883 1.00928 1.93164 -2.25707 -0.18981 0.01359 3.10972 0.00039 3.13289 1.47452 -2.62808 -0.56426 -1.72262 0.45796 2.52178 -0.01306 3.13127 -3.09746 0.04688 2.94676 0.86524 -1.26808 -1.24506 2.95660 0.82328 0.84403 -1.23749 2.91237 3.11933 -1.07481 1.01858 1.00604 3.09508 -1.09471 -1.04675 1.04229 3.13568 2.38047 -0.80883 -1.79206 1.30183 0.26912 -2.92018 1.13886 -0.94684 -3.04804 -1.06604 3.13145 1.03025 -3.10373 1.09375 -1.00745 0.16564 -2.98532 2.37374 -0.77722 -1.88631 1.24592 -1.05641 0.98100 3.10506 2.08239 -2.16338 -0.03933 -0.00004 0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00031 -0.00024 0.00001 -0.00022 0.00001 0.00010 0.00008 0.00003 0.00006 -0.00005 0.00001 0.00005 -0.00016 0.00008 0.00003 -0.00021 0.00019 0.00006 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00007 0.00011 0.00009 -0.00008 0.00003 0.00003 -0.00001 -0.00011 -0.00011 0.00011 0.00013 0.00000 0.00012 -0.00005 -0.00009 -0.00005 0.00018 -0.00010 0.00009 -0.00017 0.00008 -0.00007 -0.00001 0.00007 -0.00046 0.00014 -0.00008 0.00027 -0.00011 0.00025 0.00001 0.00007 0.00004 -0.00005 -0.00005 -0.00003 0.00005 0.00009 -0.00014 0.00004 0.00002 -0.00007 0.00000 -0.00008 0.00008 -0.00009 -0.00008 0.00013 -0.00013 0.00011 0.00004 0.00098 0.00085 0.00089 0.00053 0.00067 0.00100 0.00020 0.00030 0.00001 -0.00044 -0.00041 -0.00043 -0.00063 -0.00079 -0.00081 -0.00102 -0.00017 -0.00006 0.00023 0.00033 0.00037 0.00057 0.00053 0.00043 0.00062 0.00058 0.00029 0.00049 0.00045 0.00031 0.00030 0.00034 0.00038 0.00037 0.00041 0.00024 0.00023 0.00027 -0.00150 -0.00139 -0.00151 -0.00141 -0.00130 -0.00119 -0.00038 -0.00045 -0.00086 -0.00036 -0.00042 -0.00084 -0.00032 -0.00038 -0.00080 0.00191 0.00145 0.00198 0.00153 0.00211 0.00166 0.00056 0.00031 0.00039 0.00046 0.00020 0.00028 -0.00009 0.00009 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00012 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00009 -0.00002 -0.00006 -0.00002 0.00002 -0.00004 -0.00020 0.00022 0.00002 0.00008 -0.00005 0.00011 -0.00010 0.00011 -0.00010 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00012 0.00005 -0.00005 0.00016 -0.00010 0.00002 0.00022 -0.00030 0.00027 -0.00013 -0.00004 0.00164 0.00153 0.00153 0.00023 0.00021 0.00018 -0.00007 -0.00010 0.00007 0.00018 -0.00122 -0.00139 -0.00143 -0.00175 -0.00192 -0.00196 0.00000 0.00008 0.00056 0.00063 -0.00014 -0.00003 0.00005 -0.00016 -0.00005 0.00003 -0.00010 0.00002 0.00009 -0.00003 -0.00003 -0.00004 -0.00010 -0.00010 -0.00011 -0.00007 -0.00007 -0.00008 0.00012 0.00009 0.00013 0.00010 0.00008 0.00005 -0.00009 -0.00012 -0.00008 0.00020 0.00016 0.00020 0.00021 0.00017 0.00021 -0.00036 -0.00024 -0.00055 -0.00043 -0.00047 -0.00036 0.00095 0.00140 0.00130 0.00088 0.00133 0.00123 -0.00012 0.00040 -0.00022 0.00000 -0.00019 -0.00001 0.00009 0.00007 0.00006 0.00010 -0.00005 0.00001 0.00003 -0.00012 0.00007 0.00002 -0.00021 0.00008 0.00008 0.00006 0.00000 -0.00005 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00012 0.00010 0.00009 -0.00009 -0.00001 0.00006 -0.00001 -0.00002 -0.00013 0.00004 0.00011 0.00002 0.00008 -0.00026 0.00013 -0.00004 0.00026 -0.00015 0.00020 -0.00026 0.00019 -0.00017 -0.00003 0.00008 -0.00046 0.00018 -0.00009 0.00024 -0.00007 0.00021 0.00000 0.00006 0.00004 -0.00004 -0.00004 -0.00002 0.00004 0.00010 -0.00013 0.00012 -0.00010 -0.00003 -0.00005 0.00008 -0.00003 -0.00007 0.00014 -0.00016 0.00014 -0.00002 0.00000 0.00262 0.00237 0.00243 0.00075 0.00089 0.00119 0.00013 0.00020 0.00007 -0.00025 -0.00163 -0.00181 -0.00206 -0.00254 -0.00273 -0.00298 -0.00016 0.00001 0.00078 0.00096 0.00024 0.00054 0.00057 0.00027 0.00057 0.00061 0.00020 0.00050 0.00054 0.00027 0.00026 0.00030 0.00028 0.00027 0.00030 0.00017 0.00016 0.00019 -0.00138 -0.00131 -0.00138 -0.00130 -0.00121 -0.00114 -0.00047 -0.00057 -0.00094 -0.00017 -0.00026 -0.00064 -0.00011 -0.00021 -0.00058 0.00155 0.00121 0.00143 0.00110 0.00164 0.00130 0.00151 0.00171 0.00169 0.00133 0.00153 0.00152 3.59945 3.58354 2.64877 1.88292 2.64357 1.88114 2.36205 2.36160 2.40170 2.76722 2.61970 1.92820 2.91024 2.94163 2.88332 2.08689 2.92656 2.88588 2.10177 2.08210 2.08482 2.07921 2.08185 2.08656 2.08631 2.08682 2.87788 2.08572 2.08519 2.08498 1.73245 1.90542 1.90860 2.09757 2.06667 2.11753 1.92432 1.92858 1.92626 1.89215 1.90247 1.88923 1.96851 1.96251 1.86421 1.91771 1.86129 1.88403 1.91348 1.88489 1.88330 1.93773 1.92052 1.92276 1.95132 1.88749 1.88289 1.90249 1.92621 1.91281 1.93558 1.91861 1.93044 1.88962 1.89278 1.89578 2.13180 1.94782 2.20256 2.13327 1.97139 2.17849 2.11612 2.14356 2.02350 1.90443 1.90244 1.98023 1.87071 1.89993 1.90301 3.10330 -1.06645 1.01171 1.93239 -2.25618 -0.18862 0.01372 3.10992 0.00046 3.13264 1.47289 -2.62990 -0.56633 -1.72516 0.45523 2.51880 -0.01322 3.13129 -3.09667 0.04784 2.94700 0.86578 -1.26751 -1.24479 2.95718 0.82389 0.84422 -1.23699 2.91290 3.11960 -1.07455 1.01888 1.00632 3.09535 -1.09441 -1.04658 1.04245 3.13588 2.37909 -0.81013 -1.79344 1.30052 0.26790 -2.92132 1.13839 -0.94741 -3.04898 -1.06621 3.13118 1.02961 -3.10385 1.09354 -1.00803 0.16719 -2.98411 2.37517 -0.77612 -1.88467 1.24722 -1.05490 0.98271 3.10675 2.08372 -2.16185 -0.03781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.009687 0.002392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103580e-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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 15 16 16 16 10 11 13 30 14 31 13 14 15 9 15 26 10 12 13 17 11 14 18 19 20 21 22 23 24 25 16 27 28 29 1.9048 1.8961 1.4018 0.9964 1.399 0.9955 1.2499 1.2497 1.2709 1.4643 1.3863 1.0204 1.54 1.5567 1.5257 1.1043 1.5488 1.5271 1.1122 1.1018 1.1032 1.1003 1.1017 1.1041 1.104 1.1043 1.5229 1.1037 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 14 9 9 15 10 10 10 12 12 13 7 7 7 11 11 14 1 1 1 8 8 19 1 1 1 9 9 21 8 8 8 23 23 24 2 2 4 3 3 5 6 6 7 15 15 15 27 27 28 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 30 31 15 26 26 12 13 17 13 17 17 11 14 18 14 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 4 8 8 5 9 9 7 16 16 27 28 29 28 29 29 99.2694 109.1667 109.35 120.1868 118.4124 121.3221 110.2563 110.5005 110.3743 108.4096 108.9977 108.244 112.7829 112.4582 106.8044 109.879 106.6296 107.9556 109.6229 108.0115 107.894 111.0336 110.0394 110.1615 111.8286 108.135 107.887 108.9909 110.3679 109.5834 110.9005 109.9249 110.6037 108.2695 108.4507 108.6215 122.1408 111.5966 126.2048 122.2205 112.9577 124.8195 121.2479 122.8125 115.9394 109.1196 108.9939 113.4685 107.1759 108.859 109.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 30 30 31 31 15 15 15 26 26 26 9 9 26 26 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 12 12 17 17 7 7 7 14 14 14 18 18 18 7 7 11 11 18 18 6 6 6 7 7 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 10 10 10 11 11 11 13 13 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 8 19 20 9 21 22 4 8 5 9 11 14 18 11 14 18 6 16 6 16 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 1 21 22 1 21 22 1 21 22 3 5 3 5 3 5 27 28 29 27 28 177.6559 -61.2394 57.8276 110.6749 -129.3207 -10.8754 0.7785 178.174 0.0222 179.5014 84.4838 -150.5781 -32.3299 -98.6989 26.2392 144.4874 -0.7482 179.4088 -177.4712 2.6859 168.837 49.5747 -72.6559 -71.3368 169.4009 47.1704 48.3591 -70.9031 166.8663 178.7244 -61.5823 58.3603 57.6419 177.3353 -62.7222 -59.9745 59.7189 179.6614 136.3908 -46.3425 -102.6777 74.5891 15.4192 -167.314 65.2518 -54.2498 -174.6398 -61.0797 179.4187 59.0287 -177.8309 62.6675 -57.7225 9.4904 -171.0462 136.0053 -44.5314 -108.0775 71.3858 -60.528 56.2072 177.9066 119.3122 -123.9526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.16499999999985 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.103991 0.000000 3.758161 7.232785 0.000000 3.331967 2.268838 6.670943 0.000000 3.748296 7.587553 2.267197 7.071571 0.000000 4.879928 8.304193 4.697514 6.506464 5.148912 0.000000 3.262154 6.829327 2.597585 5.493119 3.610507 2.328345 0.000000 2.785402 2.392070 6.434299 2.439384 6.143348 7.167320 5.922139 0.000000 2.799319 6.819341 2.402465 5.659786 2.424683 2.903021 1.441530 5.490204 0.000000 1.820979 3.673713 5.498153 2.898545 5.000598 5.856788 4.773935 1.534514 4.178017 0.000000 1.806701 5.793618 3.517564 4.588017 3.048104 3.544959 2.464298 4.163757 1.530801 2.741514 0.000000 4.155607 3.155300 7.847120 3.241539 7.316929 8.152268 7.195605 1.527999 6.687714 2.510681 5.239975 0.000000 3.185166 1.358597 6.658185 1.223980 6.862851 7.181020 5.917520 1.521950 5.855077 2.535943 4.704387 2.470845 0.000000 3.226981 7.126558 1.354513 6.416406 1.225007 4.248357 2.454226 5.901524 1.519676 4.756399 2.534357 7.188154 6.373353 0.000000 4.299739 7.614055 3.861688 5.964341 4.779401 1.228137 1.386313 6.735835 2.488634 5.554529 3.308580 7.883266 6.610617 3.697396 0.000000 5.162152 7.897354 4.548841 6.252865 5.947208 2.392695 2.403272 7.450935 3.782563 6.477593 4.566736 8.648086 7.029748 4.771150 1.505273 0.000000 2.971011 2.457202 6.275242 3.239857 5.943182 7.718283 6.216869 1.097605 5.696979 2.154832 4.499752 2.154706 2.138214 5.822164 7.197108 7.917368 0.000000 3.744907 7.790541 3.084834 6.504512 2.693242 2.555871 2.045892 6.298983 1.097913 4.880023 2.143242 7.368758 6.751392 2.098483 2.581527 4.024459 6.561885 0.000000 2.404467 4.491402 5.695382 3.961857 4.752228 6.228333 5.222277 2.166056 4.345775 1.095322 2.898628 2.748975 3.478375 4.774582 6.050358 7.135311 2.481036 4.905379 0.000000 2.400744 4.113420 5.976667 2.748258 5.545022 5.435560 4.766079 2.171426 4.307861 1.095925 2.832644 2.745247 2.801437 5.191333 5.285451 6.196755 3.067252 4.876873 1.774668 0.000000 2.392234 5.935565 4.381258 4.363250 4.055352 3.077289 2.684260 4.309773 2.162579 2.870539 1.095721 5.212833 4.712323 3.475939 3.074824 4.318466 4.883625 2.487428 3.164836 2.528818 0.000000 2.382068 6.240584 3.986596 5.225743 2.827053 4.250973 3.391119 4.312989 2.153906 2.839753 1.095826 5.210138 5.164041 2.775672 4.208722 5.559268 4.557800 2.429745 2.566001 3.039597 1.770831 0.000000 4.955819 2.924457 8.585816 3.597453 8.166490 9.103529 8.047100 2.174104 7.610895 3.472296 6.211186 1.095514 2.703250 8.031247 8.761259 9.422656 2.498109 8.351929 3.751432 3.759837 6.219323 6.223160 0.000000 4.466860 4.087565 8.017506 4.223094 7.179846 8.438076 7.523107 2.174205 6.817817 2.755305 5.344826 1.094970 3.438767 7.229521 8.258302 9.168813 2.503551 7.407555 2.539276 3.084777 5.395052 5.087176 1.771499 0.000000 4.479966 3.637146 8.232201 3.107250 7.749165 7.903285 7.234973 2.180494 6.819747 2.782752 5.339667 1.095781 2.736667 7.531155 7.740440 8.477213 3.076692 7.420494 3.131747 2.564877 5.084548 5.376774 1.766248 1.774987 0.000000 3.259833 6.470017 2.286676 5.341876 3.847510 3.207999 1.016218 5.886836 2.116539 4.943274 3.011493 7.269133 5.722426 2.629848 2.077075 2.500633 6.080056 2.921669 5.494678 5.068136 3.366785 3.971307 8.022989 7.679348 7.393965 0.000000 5.967013 8.540248 5.596680 6.722127 6.856372 2.530202 3.326625 8.085961 4.604704 7.102047 5.269977 9.174520 7.616043 5.719904 2.137992 1.093389 8.654946 4.685383 7.771149 6.673132 4.828939 6.229303 9.959185 9.716154 8.883223 3.559244 0.000000 5.736691 8.549039 4.356938 7.082619 5.988998 3.029188 2.751592 8.177546 4.111554 7.216185 5.156511 9.454322 7.776591 4.813151 2.135508 1.093407 8.534583 4.319981 7.826862 7.051086 5.088172 6.102395 10.211978 9.948852 9.366882 2.663724 1.782885 0.000000 4.771487 7.047952 4.621504 5.463973 6.147795 3.154823 2.611130 6.863715 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74099 1.22744 0.97653 1.00932 1.06383 0.86675 1.78851 1.81336 1.79597 0.21222 0.20858 0.21152 0.57664 0.89139 0.66712 0.28800 0.94135 0.50838 1.13229 0.85944 0.95223 0.86555 1.21576 1.18902 1.07271 0.44103 0.39351 0.27579 1.13227 0.85947 0.95075 0.85936 1.25054 1.18653 1.04661 0.49143 0.39458 0.23718 1.13249 0.85919 0.97617 0.83551 1.07537 1.10176 1.21953 0.34820 0.23168 0.42802 1.13249 0.85918 0.97618 0.84024 1.03315 1.10132 1.26032 0.36622 0.21681 0.42059 1.13245 0.85926 0.97111 0.83871 1.06173 1.27162 1.07372 0.37823 0.43233 0.22275 1.15911 0.83120 0.82286 0.68864 1.15578 0.98134 0.99879 0.42530 0.12775 0.16566 1.17425 0.81410 0.72650 0.56807 0.86734 0.89442 0.89000 0.01842 0.10948 0.08813 1.17424 0.81407 0.73192 0.59444 0.92246 0.80591 0.91450 0.10438 -0.01234 0.13578 1.17426 0.81418 0.71729 0.78135 0.83523 0.96521 0.87945 0.06306 0.29886 0.14903 1.17424 0.81415 0.71846 0.76807 0.83208 0.97651 0.88446 0.04253 0.31843 0.13073 1.17421 0.81429 0.72657 0.69482 0.89195 0.93892 0.89622 0.17035 0.22374 0.17379 1.17460 0.81392 0.80864 0.22203 0.74999 0.90378 0.80255 0.13023 0.11924 0.10981 1.17457 0.81390 0.80803 0.21594 0.73225 0.92220 0.80924 0.16551 0.11706 0.08591 1.17452 0.81421 0.79621 0.19613 0.75224 0.86689 0.88370 0.14410 0.10007 0.05320 1.17415 0.81427 0.72744 0.70672 0.93331 0.91075 0.91800 0.20258 0.20230 0.21219 0.51319 0.22584 0.50677 0.18732 0.51410 0.21865 0.51064 0.21614 0.51105 0.18543 0.51187 0.20468 0.51257 0.24551 0.51337 0.25802 0.51201 0.25697 0.49163 0.16503 0.50820 0.23119 0.50962 0.24866 0.51096 0.25616 0.47749 0.14258 0.47383 0.13288 -2.4607 -1.0455 -3.0754 4.0750 -94.6043 -110.5646 -94.2599 -2.2529 -13.9917 -5.2249 5.2053 -10.7550 5.5497 -2.2529 -13.9917 -5.2249 -37.7397 29.8160 -32.4635 3.6698 -6.9983 -53.0421 -11.2253 -11.4154 -35.7819 14.4754 -4845.0591 -1538.5365 -611.3488 -222.7460 -57.4299 19.5604 56.8727 40.4217 14.4087 -1062.3696 -872.7380 -301.4092 -102.0803 -62.0190 -140.3122 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 0 234.16499999999985 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991922 0.000000 3.962361 7.315402 0.000000 3.806865 2.321952 7.468425 0.000000 3.576517 6.793177 2.320184 6.337792 0.000000 4.774134 8.601385 4.666368 8.069957 5.156073 0.000000 3.299764 7.134831 2.642019 7.053701 3.669711 2.316236 0.000000 2.823151 2.422261 5.585604 2.478505 4.613727 7.524626 5.930157 0.000000 2.859698 6.827318 2.440481 6.396231 2.464356 2.787671 1.464301 5.243879 0.000000 1.904807 3.628213 4.628945 2.991339 3.381885 6.227073 4.800034 1.540013 3.902774 0.000000 1.896114 5.756183 3.638338 5.018152 2.949817 3.370141 2.509849 4.297605 1.548784 2.896044 0.000000 4.229005 3.338140 6.393886 3.162384 5.098770 8.748389 7.153134 1.556706 6.291845 2.540669 5.427798 0.000000 3.314580 1.401788 6.763715 1.249892 5.866108 7.946392 6.608074 1.525747 6.050492 2.518993 4.856065 2.500283 0.000000 3.225796 6.828229 1.399019 6.581200 1.249669 4.198313 2.486900 4.926539 1.527103 3.707189 2.517785 5.719384 6.053798 0.000000 4.288378 8.058691 3.895185 7.862675 4.861234 1.270898 1.386313 7.059133 2.471331 5.898629 3.281737 8.342369 7.553739 3.729258 0.000000 5.230147 8.665626 4.705106 8.779446 6.109151 2.455998 2.467384 7.969636 3.836806 6.991242 4.612605 9.335618 8.381124 4.898572 1.522881 0.000000 2.897835 2.421368 5.248971 3.315402 4.717081 7.584207 5.757506 1.104324 5.284158 2.185259 4.573437 2.182225 2.145324 4.861349 6.945123 7.696007 0.000000 3.820762 7.784255 3.075717 7.124336 2.855431 2.420540 2.079116 6.133807 1.112163 4.696374 2.149777 7.082804 6.912850 2.148512 2.564801 4.044152 6.279794 0.000000 2.477909 4.516470 4.016720 3.999418 2.508793 6.273050 4.722085 2.191690 3.675252 1.101769 3.036456 2.713919 3.476915 3.093163 5.929158 7.082964 2.610497 4.408765 0.000000 2.477255 3.986461 5.387287 2.644764 3.854476 6.340099 5.279695 2.180172 4.254901 1.103236 3.001728 2.888172 2.667758 4.278763 6.224092 7.419027 3.088260 4.860451 1.808015 0.000000 2.470759 6.115256 4.483883 5.262700 3.995107 2.865519 2.717328 4.998806 2.172210 3.687526 1.100299 6.214756 5.271568 3.466842 3.020226 4.308413 5.310305 2.480140 4.020798 3.606326 0.000000 2.468220 5.935029 4.086005 4.852440 2.716845 4.091897 3.451385 4.211101 2.190922 2.687085 1.101676 5.092203 4.835655 2.759044 4.206111 5.616701 4.700890 2.468106 2.694003 2.506273 1.799150 0.000000 5.020163 3.171012 7.227212 3.469609 6.106479 9.674730 8.010946 2.206547 7.255103 3.507187 6.393644 1.104147 2.734615 6.673252 9.203021 10.101063 2.532378 8.097367 3.755397 3.868893 7.139016 6.132888 0.000000 4.475815 4.234361 5.894960 4.178682 4.573367 8.753859 7.041622 2.193984 6.128529 2.796276 5.503701 1.104018 3.464986 5.311091 8.310483 9.326124 2.515923 6.891352 2.517532 3.307000 6.419215 5.136105 1.789491 0.000000 4.608518 3.856320 6.944232 2.980952 5.354611 8.921348 7.552342 2.202878 6.554116 2.780634 5.551560 1.104291 2.771937 6.086938 8.667430 9.768800 3.103133 7.222211 2.997933 2.693148 6.267684 5.032845 1.791755 1.793573 0.000000 3.368175 6.919250 2.318418 7.163982 3.851374 3.235498 1.020356 5.812007 2.146425 4.882177 3.119663 7.045936 6.554086 2.634766 2.105630 2.630918 5.453267 2.941667 4.779362 5.543289 3.472595 4.070480 7.818329 6.890491 7.584140 0.000000 5.429869 8.618157 5.605768 8.713633 6.835579 2.784435 3.180975 8.187769 4.465645 7.273531 4.926629 9.628343 8.400256 5.667865 2.153700 1.103712 7.952611 4.691722 7.521012 7.622099 4.414215 5.953503 10.353997 9.740006 10.027290 3.391785 0.000000 6.222952 9.747600 5.200716 9.810335 6.679875 2.756503 3.207467 8.959133 4.480355 7.918527 5.423039 10.279503 9.428276 5.475505 2.151874 1.103435 8.691910 4.468629 7.924367 8.324537 5.118366 6.352012 11.075743 10.208244 10.695571 3.413932 1.776244 0.000000 5.150556 8.363092 4.384305 8.754615 6.080302 3.369457 2.579741 7.736101 4.043627 6.909614 4.874900 9.099137 8.210831 4.839758 2.207880 1.103313 7.317875 4.476146 6.973262 7.484619 4.759636 5.917555 9.792427 9.049741 9.646150 2.294856 1.795195 1.796933 0.000000 4.632425 0.996398 8.164690 2.396772 7.624428 9.049882 7.756136 3.288422 7.491027 4.376693 6.321017 4.117550 1.968493 7.631225 8.567687 9.131540 3.405763 8.410425 5.341380 4.554621 6.536660 6.502736 3.884499 5.092754 4.464160 7.592102 8.972049 10.226334 8.879450 0.000000 4.532442 7.540747 0.995460 7.773647 2.398055 5.630782 3.634633 5.687363 3.302119 4.865770 4.372325 6.287600 6.999175 1.967506 4.886930 5.655905 5.304677 3.877079 4.097238 5.679061 5.307642 4.659511 7.078419 5.640679 6.882790 3.254137 6.570452 6.112108 5.265505 8.447108 0.000000 0.7620793 0.2122186 0.1865953 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= 190 190 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7415 LenP2D= 23363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.09D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1179.41655923043 -1179.22806642775 0.188492802685 -1179.69421242023 -0.466145992483 -1179.66140129732 0.032811122917 -1179.82460542923 -0.163204131911 -1179.87815625876 -0.053550829531 -1179.87932765457 -0.001171395812 -1179.87970996389 -0.000382309318 -1179.87973065370 -0.000020689811 -1179.87965523599 0.000075417710 -1179.87965246807 0.000002767916 -1179.87965583088 -0.000003362809 -1179.87965582346 0.000000007419 -1179.87965585625 -0.000000032792 -1179.87965586065 -0.000000004393 -1179.87965586082 -0.000000000173 -1179.87965586082 0.000000000000 -1179.87965586083 -0.000000000009 -1179.87965586 18 1.176347217031e+03 -5.297830554576e+03 1.681630443671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68107214e-01 -4.11330890e-01 -1.20993744e+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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001438845 -0.002398099 -0.042555390 -0.019124129 -0.018329182 -0.016464378 0.005394828 0.018097117 -0.025532426 0.014509452 0.039026092 0.008152183 -0.003254321 -0.035145722 0.014885241 0.010370339 -0.006349232 0.054874267 0.001992776 0.007344578 -0.003699613 0.005193100 -0.003356983 -0.003274441 0.002610218 0.005195361 -0.001863687 -0.011489027 0.004239384 0.010593335 0.009171751 -0.006944982 0.025228374 -0.008752422 -0.000281216 0.004313836 0.009306397 -0.024822700 0.011911140 -0.005124881 0.015027747 0.013045173 -0.010052670 0.000586189 -0.044332062 -0.000941985 0.006878994 -0.003603937 -0.001888811 -0.003331066 -0.003868083 0.001363762 -0.000137411 0.008541044 -0.002245316 -0.005687705 0.003568540 -0.000763238 0.006004363 0.003054103 0.004302845 0.005142758 0.002633260 0.001567214 -0.005576574 0.004656434 -0.005242992 -0.000877891 -0.002611731 0.000329184 -0.004947199 0.003569533 0.001539895 0.004775993 0.003777995 -0.000241259 -0.000096192 -0.003592732 0.001779702 0.002791912 0.001926589 0.005002738 0.000334205 -0.006454619 -0.004276195 0.002463470 -0.006548912 -0.000481045 0.010455537 -0.005478457 0.000882936 -0.010081548 -0.004850581 0.054874267 0.013014567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.90074934378 -1179.90079447700 -0.000045133225 -1179.90079398555 0.000000491446 -1179.90079468292 -0.000000697366 -1179.90079473956 -0.000000056639 -1179.90079475306 -0.000000013500 -1179.90079475352 -0.000000000462 -1179.90079475353 -0.000000000010 -1179.90079475353 -0.000000000004 -1179.90079475 9 1.175279196539e+03 -5.274419227897e+03 1.670620036663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.080566 -18.835667 -18.814460 -18.789102 -18.769384 -18.736040 -14.036383 -10.062294 -10.039510 -10.008373 -9.977421 -9.937091 -9.936499 -9.930262 -9.906989 -9.905052 -7.681297 -5.704694 -5.700043 -5.690166 -1.041406 -1.019326 -0.960760 -0.951623 -0.939267 -0.858865 -0.760685 -0.738524 -0.692888 -0.663731 -0.633300 -0.613113 -0.586974 -0.550073 -0.537926 -0.517366 -0.502867 -0.466293 -0.450440 -0.436912 -0.424687 -0.417556 -0.413834 -0.407297 -0.405009 -0.397573 -0.378786 -0.376443 -0.369271 -0.366072 -0.360485 -0.354069 -0.350447 -0.343151 -0.326424 -0.320990 -0.318702 -0.304237 -0.297581 -0.277895 -0.276571 -0.258444 -0.235928 -0.227423 -0.209128 -0.194865 -0.074767 -0.054967 -0.028462 -0.001859 0.012991 0.015950 0.037405 0.062353 0.088668 0.098232 0.098823 0.103247 0.113657 0.117291 0.126785 0.136096 0.143393 0.148510 0.151779 0.157348 0.163926 0.167457 0.170836 0.175011 0.183386 0.188477 0.195924 0.207341 0.215460 0.234630 0.241637 0.249522 0.253537 0.260818 0.267417 0.275923 0.285956 0.288905 0.304036 0.318818 0.324143 0.339330 0.352003 0.359243 0.368920 0.370863 0.379835 0.385612 0.395869 0.405496 0.419555 0.427243 0.450758 0.459530 0.464118 0.478852 0.485263 0.488112 0.497379 0.539350 0.546641 0.571412 0.581465 0.593400 0.597429 0.626949 0.643371 0.660121 0.669120 0.675998 0.690135 0.720702 0.731000 0.750044 0.758068 0.769494 0.793733 0.813025 0.817772 0.828388 0.840897 0.851744 0.864211 0.878797 0.904457 0.908202 0.928339 0.946203 0.974407 1.002383 1.007462 1.030916 1.034719 1.060231 1.067973 1.089333 1.099336 1.125370 1.130638 1.166614 1.182806 1.208886 1.223568 1.263444 1.290439 1.323568 1.453449 1.601121 1.605290 1.670453 1.686126 1.696699 5.154555 5.180041 5.294577 7.423384 22.354980 22.382678 22.407023 22.543113 22.550680 22.600902 22.605396 22.615892 22.647574 31.474636 41.431634 41.446972 41.522476 41.532596 41.547318 191.663107 121.096306 29.116067 29.116170 29.116806 29.117097 29.117847 22.045181 15.957330 15.957438 15.958971 15.957881 15.956818 15.957572 15.956887 15.955225 15.956938 18.393125 17.453167 17.460595 17.473433 2.507878 2.511988 2.848068 2.421206 2.855690 2.114637 1.536078 1.600903 1.723791 1.578148 1.563753 1.648887 1.829481 1.867955 1.719865 1.718045 1.536386 1.255296 1.317171 2.306280 1.465371 1.868235 1.765465 1.365845 1.531337 1.262004 1.257811 1.715839 1.474811 1.598249 1.292999 1.469794 1.822418 2.192796 1.875388 1.506364 1.287696 1.736362 2.303562 2.389710 1.807892 2.381169 2.402983 2.074073 2.306087 1.902979 2.299214 2.319366 2.100462 1.834113 2.224286 1.636348 1.592227 1.329175 1.247111 1.425744 1.579558 1.262252 1.817731 1.280695 1.980400 1.878033 1.219368 1.183459 1.385841 1.306179 1.145571 1.168404 1.730631 1.397181 1.398010 1.684536 1.416402 1.574223 1.501528 1.801720 1.621140 1.446946 1.896783 1.509325 1.349548 1.567277 1.497755 1.566207 1.405315 1.649692 1.742707 1.802948 2.041676 1.872729 2.128391 1.729801 1.562415 2.710373 2.261584 1.844164 2.070957 2.067404 2.268248 2.884196 2.421446 2.966227 2.454700 2.147424 3.305857 2.379079 2.350087 2.270696 2.365596 2.623252 2.620111 2.302400 2.437498 2.484620 2.602897 2.436396 2.322565 2.521637 2.603417 2.664748 2.654849 2.739496 2.816527 2.955667 2.836805 2.890118 2.875990 2.888918 2.863490 2.813941 2.958193 2.908351 2.997419 3.016357 2.812609 2.844233 3.001402 2.908243 2.937557 2.690072 2.659087 2.612429 2.760008 2.689990 2.676920 2.805272 2.726845 2.667937 2.666173 3.000097 2.884388 2.883011 3.668165 4.794034 4.788610 5.112715 5.231536 5.206131 13.884281 13.846661 13.869137 29.726546 57.406781 57.404356 57.405609 57.404696 57.403685 57.390293 57.387736 57.386654 57.377875 80.074440 105.853221 105.854585 105.841995 105.842119 105.846063 495.199884 1.175279196539D+03 PT5453S 2017-09-21T11:22:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.212106 -0.397330 -0.408708 -0.207924 -0.206502 -0.241911 -0.356434 -0.150725 -0.185362 -0.677925 -0.659644 -0.704861 0.165213 0.155373 0.218729 -0.801711 0.260964 0.305907 0.267251 0.273222 0.303517 0.283445 0.241917 0.228608 0.231020 0.343340 0.260610 0.241723 0.232878 0.379926 0.393290 0.00000 -18.73604 -14.03638 -10.06229 -10.03951 -10.00837 -9.97742 -9.93709 -9.93650 -9.93026 -9.90699 -9.90505 -7.68130 -5.70469 -5.70004 -5.69017 -1.04141 -1.01933 -0.96076 -0.95162 -0.93927 -0.85886 -0.76069 -0.73852 -0.69289 -0.66373 -0.63330 -0.61311 -0.58697 -0.55007 -0.53793 -0.51737 -0.50287 -0.46629 -0.45044 -0.43691 -0.42469 -0.41756 -0.41383 -0.40730 -0.40501 -0.39757 -0.37879 -0.37644 -0.36927 -0.36607 -0.36048 -0.35407 -0.35045 -0.34315 -0.32642 -0.32099 -0.31870 -0.30424 -0.29758 -0.27790 -0.27657 -0.25844 -0.23593 -0.22742 -0.20913 -0.19486 -0.07477 -0.05497 -0.02846 -0.00186 0.01299 0.01595 0.03741 0.06235 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191.66311 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08057 -18.83567 -18.81446 -18.78910 -18.76938 -18.73604 -14.03638 -10.06229 -10.03951 -10.00837 -9.97742 -9.93709 -9.93650 -9.93026 -9.90699 -9.90505 -7.68130 -5.70469 -5.70004 -5.69017 -1.04141 -1.01933 -0.96076 -0.95162 -0.93927 -0.85886 -0.76069 -0.73852 -0.69289 -0.66373 -0.63330 -0.61311 -0.58697 -0.55007 -0.53793 -0.51737 -0.50287 -0.46629 -0.45044 -0.43691 -0.42469 -0.41756 -0.41383 -0.40730 -0.40501 -0.39757 -0.37879 -0.37644 -0.36927 -0.36607 -0.36048 -0.35407 -0.35045 -0.34315 -0.32642 -0.32099 -0.31870 -0.30424 -0.29758 -0.27790 -0.27657 -0.25844 -0.23593 -0.22742 -0.20913 -0.19486 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0.000001183 -0.000000508 234.16499999999985 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000175510 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16499999999985 0 1 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24139.inp" -scrdir="/scratch/" chk=000175510-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175510 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000239 0.000062 0.078079 0.030959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000344e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.6191904370 198 456 198 66 66 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 31 31 31 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 0 234.16499999999985 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991922 0.000000 3.962362 7.315403 0.000000 3.806865 2.321952 7.468426 0.000000 3.576518 6.793177 2.320185 6.337792 0.000000 4.774134 8.601386 4.666368 8.069958 5.156073 0.000000 3.299764 7.134831 2.642019 7.053701 3.669712 2.316236 0.000000 2.823151 2.422261 5.585605 2.478505 4.613727 7.524626 5.930157 0.000000 2.859698 6.827318 2.440482 6.396231 2.464357 2.787670 1.464301 5.243879 0.000000 1.904807 3.628214 4.628945 2.991340 3.381885 6.227072 4.800033 1.540013 3.902773 0.000000 1.896114 5.756182 3.638339 5.018152 2.949818 3.370141 2.509849 4.297605 1.548784 2.896044 0.000000 4.229004 3.338139 6.393886 3.162385 5.098770 8.748389 7.153134 1.556706 6.291845 2.540669 5.427798 0.000000 3.314579 1.401787 6.763715 1.249892 5.866108 7.946391 6.608073 1.525747 6.050491 2.518993 4.856064 2.500283 0.000000 3.225796 6.828230 1.399020 6.581200 1.249669 4.198312 2.486900 4.926540 1.527103 3.707189 2.517786 5.719385 6.053798 0.000000 4.288378 8.058691 3.895185 7.862675 4.861234 1.270898 1.386313 7.059133 2.471330 5.898628 3.281737 8.342368 7.553738 3.729257 0.000000 5.230148 8.665626 4.705107 8.779447 6.109151 2.455998 2.467385 7.969636 3.836806 6.991242 4.612605 9.335619 8.381123 4.898572 1.522881 0.000000 2.897835 2.421368 5.248972 3.315403 4.717080 7.584207 5.757505 1.104324 5.284158 2.185258 4.573437 2.182225 2.145324 4.861349 6.945123 7.696008 0.000000 3.820762 7.784255 3.075717 7.124337 2.855431 2.420540 2.079116 6.133807 1.112163 4.696373 2.149777 7.082804 6.912850 2.148512 2.564800 4.044152 6.279794 0.000000 2.477908 4.516470 4.016720 3.999418 2.508793 6.273049 4.722084 2.191690 3.675251 1.101768 3.036456 2.713920 3.476915 3.093163 5.929156 7.082964 2.610496 4.408765 0.000000 2.477254 3.986461 5.387288 2.644764 3.854477 6.340099 5.279695 2.180172 4.254902 1.103237 3.001728 2.888172 2.667758 4.278764 6.224092 7.419028 3.088260 4.860452 1.808015 0.000000 2.470759 6.115257 4.483884 5.262701 3.995107 2.865519 2.717328 4.998807 2.172210 3.687526 1.100299 6.214756 5.271568 3.466842 3.020225 4.308412 5.310306 2.480140 4.020798 3.606327 0.000000 2.468220 5.935029 4.086005 4.852440 2.716845 4.091896 3.451385 4.211101 2.190922 2.687085 1.101676 5.092203 4.835655 2.759043 4.206110 5.616701 4.700889 2.468106 2.694003 2.506274 1.799150 0.000000 5.020162 3.171011 7.227212 3.469609 6.106478 9.674730 8.010945 2.206546 7.255102 3.507187 6.393643 1.104147 2.734615 6.673252 9.203020 10.101063 2.532377 8.097367 3.755397 3.868893 7.139016 6.132887 0.000000 4.475815 4.234361 5.894960 4.178683 4.573366 8.753858 7.041622 2.193985 6.128528 2.796276 5.503701 1.104018 3.464986 5.311092 8.310482 9.326125 2.515922 6.891352 2.517532 3.307000 6.419215 5.136104 1.789491 0.000000 4.608518 3.856320 6.944233 2.980953 5.354611 8.921348 7.552342 2.202878 6.554117 2.780635 5.551560 1.104292 2.771938 6.086938 8.667430 9.768801 3.103134 7.222212 2.997934 2.693149 6.267684 5.032845 1.791756 1.793574 0.000000 3.368176 6.919251 2.318419 7.163982 3.851374 3.235497 1.020355 5.812008 2.146425 4.882177 3.119663 7.045936 6.554086 2.634766 2.105629 2.630918 5.453268 2.941667 4.779362 5.543289 3.472595 4.070479 7.818329 6.890491 7.584141 0.000000 5.429870 8.618157 5.605768 8.713634 6.835579 2.784435 3.180976 8.187769 4.465644 7.273531 4.926629 9.628344 8.400256 5.667865 2.153700 1.103712 7.952612 4.691722 7.521012 7.622099 4.414215 5.953503 10.353997 9.740006 10.027291 3.391785 0.000000 6.222952 9.747600 5.200717 9.810335 6.679876 2.756503 3.207467 8.959134 4.480355 7.918526 5.423039 10.279503 9.428275 5.475505 2.151875 1.103435 8.691911 4.468630 7.924367 8.324537 5.118366 6.352012 11.075742 10.208244 10.695572 3.413932 1.776243 0.000000 5.150557 8.363093 4.384305 8.754615 6.080302 3.369456 2.579741 7.736101 4.043626 6.909613 4.874900 9.099137 8.210831 4.839758 2.207880 1.103313 7.317875 4.476146 6.973262 7.484619 4.759635 5.917555 9.792426 9.049741 9.646150 2.294855 1.795195 1.796933 0.000000 4.632425 0.996398 8.164691 2.396772 7.624429 9.049882 7.756137 3.288422 7.491028 4.376694 6.321017 4.117550 1.968494 7.631226 8.567687 9.131540 3.405763 8.410426 5.341381 4.554621 6.536661 6.502736 3.884499 5.092755 4.464161 7.592102 8.972050 10.226334 8.879451 0.000000 4.532441 7.540747 0.995459 7.773648 2.398055 5.630781 3.634632 5.687363 3.302118 4.865769 4.372325 6.287600 6.999174 1.967506 4.886929 5.655905 5.304676 3.877078 4.097238 5.679062 5.307642 4.659510 7.078419 5.640679 6.882790 3.254137 6.570452 6.112108 5.265505 8.447108 0.000000 C9H15NO5S 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 0 234.16499999999985 AuxInfo=1/0/N:12,16,10,11,8,15,9,13,14,7,6,2,4,3,5,1/CRV:6.3,8.3,9.3,11.1,13.1,15.1/rA:31SOOO1O1O1NCCCCCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s1s9;s8;s2s4s8;s3s5s9;s6s7;s15;s8;s9;s10;s10;s11;s11;s12;s12;s12;s7;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7620792 0.2122186 0.1865953 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= 8515 NPrTT= 42575 LenC2= 7415 LenP2D= 23363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.09D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1179.43949107232 -1179.13622008556 0.303270986752 -1179.68547677914 -0.549256693579 -1179.64697600674 0.038500772402 -1179.85374694180 -0.206770935062 -1179.89870449506 -0.044957553253 -1179.90029546541 -0.001590970354 -1179.90053586545 -0.000240400036 -1179.90064702886 -0.000111163408 -1179.90072766673 -0.000080637879 -1179.90072559566 0.000002071070 -1179.90072829158 -0.000002695917 -1179.90072827897 0.000000012614 -1179.90072834143 -0.000000062458 -1179.90072834519 -0.000000003766 -1179.90072834593 -0.000000000743 -1179.90072834598 -0.000000000050 -1179.90072834598 0.000000000006 -1179.90072835 18 1.175279487643e+03 -5.274419814247e+03 1.670620407821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.04D-09 XBig12= 1.80D+02 5.56D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 1.12D+02 2.93D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 3.06D-01 5.19D-02. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 2.28D-04 1.71D-03. 65 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 2.21D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 2.26D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 5.05D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.659 -15.366 129.148 -1.652 -0.558 121.512 234.631 -32.627 209.156 -6.291 -1.345 258.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.100S 2017-09-21T11:29:41.000+02:00 -88.08054 -18.83567 -18.81445 -18.78912 -18.76937 -18.73603 -14.03637 -10.06231 -10.03951 -10.00836 -9.97743 -9.93709 -9.93650 -9.93026 -9.90699 -9.90505 -7.68127 -5.70467 -5.70002 -5.69014 -1.04141 -1.01932 -0.96077 -0.95162 -0.93926 -0.85887 -0.76068 -0.73853 -0.69288 -0.66373 -0.63330 -0.61311 -0.58697 -0.55007 -0.53793 -0.51736 -0.50288 -0.46629 -0.45045 -0.43692 -0.42469 -0.41755 -0.41383 -0.40730 -0.40501 -0.39757 -0.37879 -0.37644 -0.36927 -0.36607 -0.36048 -0.35406 -0.35045 -0.34315 -0.32642 -0.32099 -0.31870 -0.30424 -0.29759 -0.27789 -0.27656 -0.25845 -0.23592 -0.22742 -0.20912 -0.19484 -0.07478 -0.05496 -0.02846 -0.00185 0.01299 0.01594 0.03741 0.06234 0.08865 0.09822 0.09881 0.10325 0.11366 0.11729 0.12677 0.13609 0.14340 0.14851 0.15178 0.15733 0.16393 0.16745 0.17083 0.17501 0.18339 0.18847 0.19591 0.20730 0.21546 0.23462 0.24166 0.24953 0.25353 0.26081 0.26741 0.27579 0.28593 0.28892 0.30401 0.31882 0.32414 0.33933 0.35202 0.35925 0.36891 0.37087 0.37985 0.38562 0.39586 0.40550 0.41958 0.42725 0.45075 0.45953 0.46413 0.47884 0.48526 0.48812 0.49739 0.53935 0.54664 0.57139 0.58146 0.59340 0.59744 0.62694 0.64336 0.66012 0.66914 0.67598 0.69016 0.72071 0.73099 0.75004 0.75807 0.76949 0.79371 0.81303 0.81777 0.82835 0.84088 0.85174 0.86418 0.87878 0.90445 0.90820 0.92834 0.94621 0.97441 1.00237 1.00747 1.03093 1.03469 1.06024 1.06798 1.08933 1.09934 1.12537 1.13063 1.16661 1.18280 1.20889 1.22358 1.26347 1.29043 1.32357 1.45346 1.60113 1.60521 1.67046 1.68612 1.69670 5.15458 5.18007 5.29461 7.42341 22.35497 22.38268 22.40702 22.54311 22.55068 22.60090 22.60540 22.61589 22.64757 31.47465 41.43163 41.44698 41.52246 41.53260 41.54733 191.66314 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 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.139502 -0.412104 -0.419543 -0.232856 -0.236366 -0.277450 -0.375857 -0.136719 -0.109986 -0.684304 -0.659801 -0.695209 0.196366 0.172932 0.264292 -0.771266 0.256924 0.298820 0.292061 0.279258 0.304394 0.281341 0.233297 0.227750 0.234644 0.336866 0.255547 0.254734 0.215828 0.377018 0.389886 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 S O O O O O N C C C C C C C C C 0.139502 -0.035086 -0.029657 -0.232856 -0.236366 -0.277450 -0.038990 0.120205 0.188834 -0.112985 -0.074067 0.000482 0.196366 0.172932 0.264292 -0.045157 0.00000 -2.29138238e-01 8.02020105e-01 1.72971050e+00 1.65659142e+02 -1.53664665e+01 1.29147777e+02 -1.65183869e+00 -5.58085166e-01 1.21511786e+02 -10.7935 -7.9752 0.0011 0.0012 0.0013 2.1519 11.1613 17.3872 26.3796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9569 17.3750 26.3277 33.2923 39.1351 59.1220 70.2190 81.4791 92.9392 116.0907 140.1948 170.3853 196.5712 217.7868 234.3664 265.0639 271.3429 317.1267 345.6047 353.3246 458.9921 465.6145 498.5447 514.2994 530.4377 583.9153 595.8781 610.1275 615.1098 624.9002 652.1655 695.1650 714.3788 724.4827 757.9040 814.7997 893.9926 900.5310 935.8856 946.8644 978.5656 995.2177 1034.7003 1043.5587 1043.9383 1066.5418 1078.0715 1121.4107 1133.2091 1178.2068 1186.2240 1224.0414 1243.1349 1247.6575 1263.9949 1282.6751 1308.1222 1321.0950 1324.3852 1370.3071 1388.9006 1389.4388 1426.6830 1449.0521 1450.1995 1463.0459 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