Gaussian 09 GINC-KIMIK2123 CBGUSER 000032289 EM64L-G09RevD.01 30-Apr-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 266.2083999999998 0 1 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3207.inp" -scrdir="/scratch/" chk=000032289.chk nprocshared=8 mem=31GB #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 000032289 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 32 16 16 16 16 14 12 12 12 12 12 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 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 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 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 1 1 1 1 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 3 4 6 10 7 16 16 35 36 8 9 20 12 21 22 23 24 25 11 13 14 15 26 27 28 18 29 17 30 19 31 17 32 19 33 34 1.4541 1.4542 1.7074 1.7526 1.4249 1.3634 1.2208 1.0274 1.0273 1.53 1.5228 1.0976 1.523 1.096 1.0971 1.0961 1.095 1.094 1.3866 1.395 1.4735 1.3874 1.0947 1.0945 1.0946 1.3947 1.0863 1.3407 1.0877 1.395 1.087 1.4805 1.0849 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 3 3 3 4 4 6 7 1 1 35 2 2 2 8 8 9 7 7 7 12 12 21 7 7 7 23 23 24 1 1 11 10 10 14 8 8 8 26 26 27 10 10 18 11 11 17 11 11 19 2 2 5 14 14 16 13 13 19 15 15 18 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 10 6 10 10 16 35 36 36 8 9 20 9 20 20 12 21 22 21 22 22 23 24 25 24 25 25 11 13 13 14 15 15 26 27 28 27 28 28 18 29 29 17 30 30 19 31 31 5 17 17 16 32 32 19 33 33 18 34 34 120.0593 108.9918 108.1467 108.874 108.2778 100.7667 115.6914 117.6766 117.7082 113.8831 109.1407 108.8403 109.1201 111.2221 108.6597 109.8279 112.2666 109.9404 109.7644 109.272 107.9574 107.5061 110.9723 110.8427 112.4455 108.3861 106.846 107.1388 122.3598 118.2076 119.4326 121.2802 121.1361 117.5837 110.9358 111.4841 110.091 108.3784 108.0398 107.7889 120.0094 121.534 118.4545 124.5951 114.3108 121.0711 119.4225 121.4407 119.1368 126.6783 107.8498 125.4719 119.518 121.7164 118.7642 119.9968 120.0234 119.9797 120.0026 119.9999 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 3 3 4 4 10 10 3 3 4 4 6 6 16 16 16 7 7 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 1 1 13 13 1 1 11 11 10 10 15 15 10 10 14 14 10 10 29 29 11 11 30 30 11 11 31 31 2 2 5 5 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 35 36 35 36 35 36 11 13 11 13 11 13 8 9 20 5 17 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 18 29 18 29 17 30 17 30 19 31 19 31 19 33 19 33 16 32 16 32 18 34 18 34 14 32 14 32 15 34 15 34 -4.9008 137.4586 -137.549 4.8104 108.7231 -108.9176 24.2543 -155.7367 155.8121 -24.1789 -90.0089 90.0001 -179.4829 58.9642 -60.878 29.9977 -149.9385 58.2824 -179.8514 -61.7924 178.3799 -59.7539 58.3051 -60.6097 61.2566 179.3156 52.6509 173.1405 -66.9625 -67.6244 52.8653 172.7623 172.0529 -67.4574 52.4396 58.2992 -62.5889 177.8363 -63.9473 175.1646 55.5898 179.4179 58.5298 -61.045 -0.0019 -179.9975 179.989 -0.0066 -179.9919 -0.5292 0.0169 179.4795 91.235 -90.504 -88.7693 89.4917 -0.003 179.9523 -179.9987 -0.0434 -0.0176 179.8766 -179.4967 0.3975 179.5114 -0.914 1.3617 -179.0637 0.0023 -179.9731 -179.9541 0.0706 -179.4295 0.9833 0.6333 -178.9539 0.008 179.9833 -179.8863 0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10045 LenP2D= 31473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.53D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00351 0.00385 0.00427 0.00466 0.00718 0.00844 0.01030 0.01747 0.01871 0.02002 0.02042 0.02157 0.02160 0.02167 0.02175 0.02187 0.02197 0.02230 0.02411 0.02848 0.03067 0.03522 0.03960 0.04856 0.05134 0.05574 0.05600 0.05612 0.05739 0.06722 0.07858 0.08573 0.10026 0.10638 0.12294 0.12635 0.14000 0.15145 0.15645 0.15857 0.15927 0.15995 0.15999 0.15999 0.16004 0.16010 0.16018 0.16042 0.16105 0.16159 0.16732 0.17060 0.17856 0.19683 0.20422 0.21411 0.22001 0.22031 0.22220 0.23057 0.24647 0.24901 0.25364 0.26408 0.26781 0.29050 0.29625 0.29942 0.30831 0.30924 0.33964 0.34020 0.34105 0.34137 0.34225 0.34265 0.34292 0.34301 0.34426 0.34919 0.35168 0.35217 0.35257 0.35267 0.35425 0.35608 0.36353 0.40548 0.42560 0.42816 0.43195 0.43759 0.46505 0.46856 0.47688 0.49408 0.51827 0.57627 0.58352 0.93722 0.94403 RFO step: Lambda=-1.38844382D-07. 1 2 3 0.00203685 0.00000156 0.00000000 0.00000102 0.00000059 0.00000059 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 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 A57 A58 A59 A60 A61 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 D76 D77 D78 D79 D80 3.07604 3.08078 3.46582 3.59949 2.85089 2.64662 2.37676 1.95302 1.95168 2.90220 2.90121 2.09223 2.91471 2.09410 2.09262 2.08735 2.08905 2.08398 2.68480 2.65003 2.78490 2.69812 2.09035 2.08619 2.08797 2.66900 2.06954 2.58084 2.07457 2.66099 2.06820 2.79957 2.06852 2.67290 2.06814 2.06941 2.11907 1.83016 1.93195 1.91078 1.85853 1.78549 2.04027 1.88193 1.91343 1.98582 1.84452 1.89416 1.86536 1.99128 1.94047 1.92167 1.97990 1.87598 1.89601 1.92023 1.92377 1.86375 1.93123 1.91812 1.93372 1.89134 1.90246 1.88585 2.12193 1.98797 2.17326 2.14435 2.01001 2.12882 1.93967 1.93087 1.93832 1.88348 1.88224 1.88718 2.06721 2.08598 2.12999 2.18214 2.05707 2.04398 2.12605 2.07252 2.08437 2.16009 1.91338 2.20972 2.10567 2.15508 2.02204 2.08479 2.09275 2.10563 2.10501 2.08688 2.09125 0.35426 2.52475 -1.94516 0.22533 2.37179 -1.74090 0.84657 -2.28715 -3.10043 0.04904 -1.09567 2.05380 -2.68452 1.45594 -0.61608 0.01030 -3.12950 1.13151 -3.02485 -1.01427 -3.07213 -0.94530 1.06527 -0.88621 1.24062 -3.03199 1.04742 3.13553 -1.06479 -1.00379 1.08432 -3.11601 3.08356 -1.11152 0.97134 1.04846 -1.04354 -3.13932 -1.05350 3.13768 1.04190 -3.10431 1.08687 -1.00890 0.01733 -3.12289 -3.13300 0.00996 3.12756 -0.00939 -0.00589 3.14035 2.83851 -0.30608 -0.30455 2.83405 -0.00845 3.10953 3.13450 -0.03071 -0.00013 -3.13550 3.13669 0.00133 -3.13350 -0.02327 0.01106 3.12130 0.00325 3.13478 -3.11456 0.01696 -3.11289 0.05777 0.03056 -3.08197 0.00132 -3.13017 3.13664 0.00515 -0.00007 -0.00006 0.00014 0.00006 0.00000 -0.00003 0.00003 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00068 0.00046 -0.00004 -0.00009 -0.00003 0.00009 0.00012 -0.00007 0.00004 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00009 -0.00001 0.00000 0.00001 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-0.00074 -0.00074 -0.00024 -0.00077 -0.00027 0.00013 -0.00021 0.00015 -0.00018 -0.00015 -0.00055 -0.00068 -0.00107 0.00020 0.00015 0.00069 0.00064 0.00005 0.00013 0.00040 0.00047 -0.00042 -0.00033 -0.00002 0.00006 -0.00001 -0.00005 0.00003 0.00000 -0.00031 -0.00039 -0.00030 -0.00038 -0.00012 -0.00008 -0.00019 -0.00016 -0.00017 -0.00016 0.00057 -0.00003 -0.00002 0.00002 0.00003 0.00010 0.00010 0.00008 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00006 0.00011 0.00007 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00006 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00008 -0.00007 0.00015 -0.00029 -0.00022 -0.00031 -0.00003 0.00007 0.00003 0.00004 -0.00006 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00007 -0.00005 0.00011 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00006 -0.00013 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-0.00047 -0.00040 -0.00050 -0.00051 -0.00011 -0.00062 -0.00021 0.00004 -0.00020 0.00013 -0.00010 -0.00085 -0.00095 -0.00128 -0.00138 0.00011 0.00012 0.00052 0.00053 0.00005 0.00014 0.00029 0.00038 -0.00051 -0.00044 -0.00041 -0.00035 0.00006 0.00011 0.00005 0.00010 0.00011 0.00005 -0.00015 -0.00020 -0.00014 -0.00020 -0.00024 -0.00029 3.07592 3.08055 3.46707 3.59992 2.85083 2.64655 2.37677 1.95321 1.95189 2.90222 2.90124 2.09229 2.91475 2.09411 2.09265 2.08738 2.08905 2.08399 2.68469 2.64999 2.78500 2.69820 2.09037 2.08620 2.08799 2.66907 2.06955 2.58084 2.07464 2.66106 2.06820 2.79962 2.06854 2.67291 2.06816 2.06942 2.11898 1.83036 1.93208 1.91074 1.85861 1.78515 2.04045 1.88141 1.91252 1.98497 1.84437 1.89430 1.86544 1.99132 1.94038 1.92166 1.97988 1.87601 1.89597 1.92024 1.92376 1.86378 1.93122 1.91809 1.93373 1.89135 1.90248 1.88586 2.12177 1.98797 2.17341 2.14436 2.00995 2.12888 1.93967 1.93088 1.93830 1.88341 1.88223 1.88726 2.06713 2.08608 2.12997 2.18207 2.05695 2.04416 2.12604 2.07253 2.08438 2.16013 1.91338 2.20967 2.10573 2.15505 2.02201 2.08479 2.09272 2.10566 2.10502 2.08687 2.09125 0.35609 2.52462 -1.94334 0.22519 2.37371 -1.74095 0.84687 -2.28675 -3.10007 0.04949 -1.09547 2.05409 -2.68572 1.45470 -0.61741 0.01114 -3.12891 1.13130 -3.02503 -1.01443 -3.07225 -0.94540 1.06521 -0.88638 1.24047 -3.03211 1.04673 3.13482 -1.06551 -1.00442 1.08367 -3.11665 3.08302 -1.11207 0.97079 1.04806 -1.04387 -3.13974 -1.05394 3.13731 1.04144 -3.10478 1.08647 -1.00940 0.01682 -3.12300 -3.13362 0.00975 3.12760 -0.00959 -0.00575 3.14025 2.83765 -0.30703 -0.30583 2.83267 -0.00833 3.10965 3.13502 -0.03019 -0.00008 -3.13536 3.13698 0.00171 -3.13401 -0.02371 0.01065 3.12095 0.00331 3.13489 -3.11451 0.01706 -3.11278 0.05782 0.03041 -3.08218 0.00118 -3.13037 3.13641 0.00485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000018 0.008937 0.002037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.675183e-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 1 1 1 1 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 3 4 6 10 7 16 16 35 36 8 9 20 12 21 22 23 24 25 11 13 14 15 26 27 28 18 29 17 30 19 31 17 32 19 33 34 1.6278 1.6303 1.834 1.9048 1.5086 1.4005 1.2577 1.0335 1.0328 1.5358 1.5353 1.1072 1.5424 1.1082 1.1074 1.1046 1.1055 1.1028 1.4207 1.4023 1.4737 1.4278 1.1062 1.104 1.1049 1.4124 1.0952 1.3657 1.0978 1.4081 1.0944 1.4815 1.0946 1.4144 1.0944 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 A57 A58 A59 A60 A61 3 3 3 4 4 6 7 1 1 35 2 2 2 8 8 9 7 7 7 12 12 21 7 7 7 23 23 24 1 1 11 10 10 14 8 8 8 26 26 27 10 10 18 11 11 17 11 11 19 2 2 5 14 14 16 13 13 19 15 15 18 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 10 6 10 10 16 35 36 36 8 9 20 9 20 20 12 21 22 21 22 22 23 24 25 24 25 25 11 13 13 14 15 15 26 27 28 27 28 28 18 29 29 17 30 30 19 31 31 5 17 17 16 32 32 19 33 33 18 34 34 121.4136 104.8604 110.6923 109.4795 106.4857 102.3012 116.8989 107.8269 109.6314 113.7789 105.6829 108.5276 106.8774 114.0919 111.1807 110.1036 113.4397 107.4858 108.6335 110.021 110.224 106.7849 110.6516 109.9004 110.794 108.366 109.0031 108.0513 121.5775 113.9022 124.5186 122.8622 115.1651 121.9726 111.1347 110.6307 111.0575 107.9153 107.8445 108.1274 118.4424 119.5176 122.0395 125.0273 117.8612 117.1113 121.8139 118.7466 119.4258 123.7642 109.6283 126.6074 120.646 123.4772 115.8543 119.4497 119.9057 120.6437 120.6081 119.5696 119.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 4 4 10 10 3 3 4 4 6 6 16 16 16 7 7 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 1 1 13 13 1 1 11 11 10 10 15 15 10 10 14 14 10 10 29 29 11 11 30 30 11 11 31 31 2 2 5 5 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 35 36 35 36 35 36 11 13 11 13 11 13 8 9 20 5 17 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 18 29 18 29 17 30 17 30 19 31 19 31 19 33 19 33 16 32 16 32 18 34 18 34 14 32 14 32 15 34 15 20.2976 144.6577 -111.4495 12.9107 135.8938 -99.746 48.5047 -131.044 -177.6413 2.8099 -62.777 117.6742 -153.8114 83.4195 -35.2985 0.5901 -179.3073 64.8306 -173.3111 -58.1135 -176.0202 -54.1619 61.0357 -50.7762 71.0821 -173.7202 60.0128 179.6526 -61.0082 -57.5129 62.1269 -178.534 176.6748 -63.6854 55.6537 60.0725 -59.7906 -179.8695 -60.3614 179.7755 59.6966 -177.864 62.273 -57.806 0.9931 -178.9285 -179.5076 0.5708 179.1961 -0.538 -0.3374 179.9285 162.6344 -17.5371 -17.4493 162.3793 -0.4839 178.1627 179.5938 -1.7597 -0.0077 -179.651 179.7194 0.0761 -179.5366 -1.3332 0.6337 178.8371 0.1865 179.6095 -178.4512 0.9719 -178.3554 3.3098 1.7508 -176.584 0.0758 -179.3458 179.7164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516565 0.000000 1.454076 4.804549 0.000000 1.454197 6.948577 2.519391 0.000000 5.085714 2.310346 3.960354 6.414353 0.000000 1.707351 5.129193 2.577836 2.576057 5.424279 0.000000 6.340693 1.424900 5.463206 7.704552 2.788530 5.903305 0.000000 7.421382 2.408530 6.716145 8.774877 4.265130 6.693165 1.530029 0.000000 5.729062 2.398068 4.774605 6.961233 3.081765 5.291706 1.522813 2.519278 0.000000 1.752571 5.580403 2.602544 2.604764 5.186701 2.665431 6.698111 7.746437 6.471884 0.000000 2.755966 4.790375 3.003041 3.864732 4.327882 3.478848 6.027901 7.105221 6.083427 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74090 1.22758 0.97494 1.00632 1.15310 0.41303 1.80031 1.80082 1.79772 0.20728 0.20792 0.20879 0.75784 0.76194 0.71941 0.25065 0.45422 0.40535 1.13227 0.85934 0.94266 0.89454 1.05592 1.20305 1.20902 0.18440 0.41623 0.36337 1.13256 0.85901 0.95972 1.02166 1.09388 1.24279 1.06769 0.35470 0.46957 0.33945 1.13255 0.85903 0.95919 1.01673 1.04847 1.13934 1.21804 0.33148 0.39242 0.45400 1.13247 0.85920 0.97443 0.83901 1.30490 1.02944 1.06878 0.43579 0.36373 0.20475 1.15924 0.83120 0.82078 0.80817 0.97215 1.20007 0.94138 0.26499 0.56354 0.25794 1.17437 0.81409 0.74801 0.50389 0.77731 0.84347 0.95470 0.01771 0.01821 0.10855 1.17425 0.81420 0.72692 0.60256 0.90218 0.88829 0.89125 0.15243 0.08833 0.15013 1.17418 0.81427 0.72551 0.69166 0.93073 0.86867 0.94103 0.23186 0.13160 0.23428 1.17421 0.81370 0.74385 0.57496 0.93330 0.86442 0.87731 0.11516 -0.01916 0.21152 1.17429 0.81378 0.75911 0.37211 0.90995 0.92915 0.79445 -0.08492 -0.20535 0.13179 1.17420 0.81436 0.72569 0.67459 0.92817 0.87469 0.92445 0.22625 0.13393 0.21892 1.17435 0.81397 0.75558 0.52233 0.90071 0.95231 0.77686 0.06963 0.06628 0.19382 1.17441 0.81385 0.76101 0.53370 0.91890 0.71509 0.96844 0.00607 0.18920 0.14643 1.17434 0.81398 0.75459 0.53344 0.91215 0.93121 0.79581 0.10847 0.11984 0.21870 1.17451 0.81392 0.80480 0.20378 0.88678 0.75250 0.85558 0.07221 0.13645 0.06353 1.17437 0.81400 0.75833 0.50779 0.89874 0.79325 0.94115 0.03664 0.25588 0.17190 1.17437 0.81412 0.75592 0.52418 0.92445 0.91418 0.78944 0.15598 -0.03915 0.21408 1.17440 0.81409 0.75998 0.51489 0.90062 0.94967 0.76743 0.01789 0.13553 0.18867 0.51890 0.25850 0.51678 0.28017 0.51669 0.27903 0.51221 0.27886 0.51273 0.26308 0.51211 0.21642 0.51516 0.27425 0.51301 0.24883 0.51556 0.26787 0.51351 0.20367 0.51013 0.19402 0.51644 0.21555 0.51472 0.20798 0.51832 0.23548 0.51899 0.23524 0.48063 0.15969 0.48043 0.16596 0.0461 2.4129 -4.8933 5.4561 -106.2708 -119.7866 -123.7075 -17.1997 1.6700 10.0170 10.3175 -3.1983 -7.1192 -17.1997 1.6700 10.0170 27.1156 88.6008 -3.6097 9.3725 52.2617 -30.6295 -13.8651 2.2868 -16.7146 -10.0770 -6600.2587 -1743.5062 -655.7407 -362.1746 154.2383 -255.6907 62.2394 -5.3620 31.4639 -1523.3923 -1317.3935 -370.0512 2.1178 56.3588 2.2850 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 0 266.2083999999998 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676342 0.000000 1.627771 6.311155 0.000000 1.630276 8.279698 2.841433 0.000000 5.199664 2.345493 4.504888 6.812832 0.000000 1.834035 6.164534 2.746746 2.831188 4.709791 0.000000 7.772263 1.508624 7.234168 9.389852 2.798206 7.134309 0.000000 9.037362 2.426346 8.506756 10.655819 4.203031 8.508676 1.535781 0.000000 8.052502 2.470809 7.666501 9.613598 3.305232 7.079699 1.535254 2.576927 0.000000 1.904769 6.134106 2.910141 2.836964 5.296579 2.912109 7.463572 8.516352 7.913251 0.000000 2.912183 4.873172 3.425650 4.167785 4.405859 3.453999 6.272383 7.218667 6.838392 1.420734 0.000000 9.179182 2.983751 8.523456 10.789648 4.599408 8.955159 2.573352 1.542397 3.953498 8.538380 7.208181 0.000000 2.785541 7.354213 3.977126 2.949849 6.679939 3.897372 8.740148 9.712976 9.195771 1.402335 2.498608 9.678590 0.000000 3.240858 3.637542 3.223762 4.791100 2.932494 3.347814 4.938249 6.008097 5.514753 2.542145 1.473704 6.091971 3.849478 0.000000 4.201068 5.195779 4.775101 5.230351 5.318094 4.748177 6.686331 7.379481 7.355427 2.404622 1.427785 7.249014 2.825875 2.537460 0.000000 5.352268 1.400529 4.922475 6.971866 1.257727 4.918107 2.479763 3.687944 3.190560 5.001772 3.867615 4.045892 6.307426 2.474390 4.508729 0.000000 4.564390 2.355882 4.456658 6.120690 2.449262 4.364978 3.764528 4.729489 4.432788 3.793985 2.519406 4.891760 5.002779 1.365721 3.035647 1.481469 0.000000 4.123576 7.542318 5.183177 4.347672 7.286383 5.076990 9.009025 9.799733 9.553040 2.418262 2.880997 9.677456 1.412376 4.354681 2.451879 6.692689 5.260434 0.000000 4.676782 6.574778 5.500820 5.307250 6.692502 5.418856 8.073485 8.715234 8.711015 2.775694 2.478136 8.541674 2.441277 3.832957 1.408138 5.911941 4.436009 1.414438 0.000000 7.613218 2.114619 6.860547 9.235921 2.442857 7.091389 1.107163 2.193889 2.179749 7.495512 6.388844 2.778472 8.824886 4.975836 6.952744 2.567533 3.988003 9.208529 8.359200 0.000000 9.891948 3.385098 9.294944 11.514414 4.866977 9.278158 2.146939 1.108151 2.752088 9.493201 8.231482 2.185711 10.724061 6.965840 8.455526 4.559136 5.722914 10.861915 9.801627 2.573467 0.000000 9.273487 2.622708 8.925980 10.860883 4.750077 8.673069 2.161404 1.107368 2.823598 8.592833 7.256969 2.187724 9.711728 6.171769 7.262662 4.014846 4.823562 9.683520 8.535905 3.092385 1.778483 0.000000 8.367190 2.723369 8.177660 9.889912 4.015244 7.314611 2.184782 2.826412 1.104580 8.058331 6.946351 4.285631 9.259832 5.755813 7.312274 3.618910 4.599877 9.504719 8.606146 3.099959 3.076343 2.623368 0.000000 8.970973 3.437565 8.487230 10.526774 4.085439 7.970043 2.175886 2.850821 1.105477 8.939211 7.889565 4.255625 10.244361 6.530163 8.434619 4.159348 5.478679 10.634721 9.799389 2.541062 2.573354 3.223440 1.792113 0.000000 7.286905 2.732941 6.922878 8.810404 2.792578 6.200872 2.185238 3.526975 1.102792 7.346106 6.409832 4.754597 8.657828 5.063696 7.106348 2.951523 4.183170 9.153261 8.450039 2.501605 3.772200 3.816605 1.797092 1.787109 0.000000 9.182903 3.432705 8.346345 10.794694 4.501797 9.042159 2.848294 2.198392 4.260228 8.712318 7.456323 1.106164 9.903121 6.264864 7.642034 4.221964 5.202006 10.011783 8.958621 2.604662 2.543897 3.112577 4.829012 4.432752 4.941674 0.000000 8.478698 2.650485 7.899102 10.060809 4.341972 8.386633 2.837437 2.190349 4.290110 7.687529 6.330021 1.103964 8.764258 5.332179 6.265381 3.591446 4.155957 8.688696 7.523492 3.095676 3.105243 2.550218 4.539571 4.828426 4.954575 1.787071 0.000000 10.196474 3.961066 9.567562 11.795030 5.699627 9.995423 3.529655 2.196467 4.766779 9.456719 8.095270 1.104907 10.538236 7.062835 7.998027 5.096543 5.840596 10.432161 9.228187 3.808304 2.537840 2.528610 4.962662 4.952041 5.668674 1.787029 1.788456 0.000000 2.825908 8.278950 4.131893 2.361505 7.403155 4.042450 9.618652 10.662104 10.008558 2.163151 3.472135 10.655148 1.095153 4.705276 3.920427 7.160355 5.934473 2.198931 3.448940 9.649551 11.647874 10.694785 10.105456 11.035048 9.392649 10.830313 9.765321 11.543094 0.000000 2.786206 3.995622 2.380969 4.413086 2.585387 2.900147 5.071729 6.294817 5.577062 2.786043 2.211140 6.411012 4.181750 1.097813 3.488917 2.638013 2.106399 4.962084 4.676327 4.900956 7.156383 6.613378 5.988899 6.505357 4.979373 6.415136 5.767438 7.447489 4.851957 0.000000 5.084398 4.577640 5.463501 6.240193 5.138767 5.465792 6.076908 6.593624 6.847655 3.403756 2.177024 6.402669 3.920010 2.750092 1.094444 4.150663 2.735726 3.437784 2.166785 6.432006 7.690737 6.413272 6.751063 7.916335 6.754821 6.884200 5.389522 7.077457 5.014596 3.807401 0.000000 5.308592 2.453025 5.386654 6.775217 3.363475 5.113626 3.961059 4.638332 4.654203 4.212676 2.830763 4.770131 5.227630 2.170854 2.817255 2.192548 1.094614 5.200247 4.156070 4.417979 5.698358 4.506033 4.595282 5.726054 4.603536 5.286994 3.939103 5.586443 6.243193 3.110064 2.193603 0.000000 4.959549 8.592223 6.079580 4.882829 8.380727 5.949879 10.069764 10.819801 10.607767 3.414011 3.975408 10.669089 2.175744 5.449095 3.445229 7.776646 6.334345 1.094414 2.185494 10.288399 11.891502 10.664751 10.521063 11.695123 10.215921 11.023906 9.658506 11.384719 2.539086 6.038948 4.342146 6.214720 0.000000 5.771477 7.042552 6.561713 6.353717 7.453508 6.470323 8.547553 9.023670 9.234838 3.870720 3.462214 8.779103 3.434042 4.705103 2.168866 6.560460 5.094266 2.177228 1.095083 8.910786 10.125557 8.752973 9.047324 10.321906 9.081088 9.276054 7.727907 9.356825 4.360441 5.623783 2.486289 4.613006 2.516833 0.000000 2.364817 6.037752 2.670916 3.419687 4.296327 1.033494 6.825678 8.273589 6.711272 3.687192 4.064824 8.765078 4.786374 3.610095 5.431062 4.756627 4.512218 5.981217 6.241797 6.667832 8.956811 8.542509 7.070581 7.511721 5.761131 8.756521 8.299170 9.838294 4.926632 2.905793 6.045658 5.392675 6.888646 7.294891 0.000000 2.388113 7.018992 3.559570 2.796020 5.662287 1.032783 7.986010 9.358940 7.811181 3.422618 4.152178 9.873115 4.107942 4.252806 5.322479 5.834176 5.235845 5.290482 5.799414 8.001173 10.116720 9.458686 7.964907 8.692102 6.906521 10.003397 9.304519 10.900227 4.057433 3.908619 6.105420 5.885458 6.036830 6.824156 1.730752 0.000000 0.5950832 0.1448903 0.1246938 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9713 LenP2D= 30148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.16541949225 -1257.08882612098 0.076593371269 -1257.60036188910 -0.511535768114 -1257.72659479760 -0.126232908508 -1257.84626681804 -0.119672020432 -1257.85959321576 -0.013326397727 -1257.86281944074 -0.003226224975 -1257.86310033128 -0.000280890540 -1257.86311597204 -0.000015640765 -1257.86311880363 -0.000002831587 -1257.86305136769 0.000067435939 -1257.86305141767 -0.000000049981 -1257.86305165177 -0.000000234097 -1257.86305177320 -0.000000121433 -1257.86305180908 -0.000000035882 -1257.86305180968 -0.000000000598 -1257.86305180990 -0.000000000216 -1257.86305180990 0.000000000000 -1257.86305180992 -0.000000000025 -1257.86305181 19 1.254986816047e+03 -6.174815090561e+03 2.051303864385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 4160749568 MDV= 3795296321 LenX= 3795296321 LenY= 3795242056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81229928e-02 9.49322231e-01 -1.92518010e+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 16 8 8 8 8 7 6 6 6 6 6 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 0.012900917 0.074164412 -0.081971461 -0.003420099 0.010693194 -0.025434010 0.123652317 -0.014848176 0.119873768 -0.137276923 -0.105081495 -0.001019258 0.013066067 -0.010292700 0.046332317 0.024846544 -0.014981171 -0.043541641 0.036994433 -0.021016098 0.003107463 -0.006178406 0.007870530 -0.002517565 -0.001472971 -0.009621418 0.004500000 -0.031622828 0.038573831 -0.006402083 0.028854358 -0.005279865 0.005985370 0.003466040 0.004038974 -0.002165511 -0.010483198 -0.007428714 -0.006499913 -0.009299727 -0.000547318 0.011577583 -0.008841544 0.016895503 -0.001252104 -0.036960201 0.017790755 -0.032004025 0.007445542 0.007328663 0.001482253 -0.008911056 0.001542416 -0.003350939 -0.003984325 0.010778824 -0.000395812 0.002902250 0.001686466 0.007186314 0.002871667 -0.005618753 0.003625467 -0.003775934 -0.005751248 -0.004571396 -0.001105361 -0.000893059 -0.007410568 0.005107250 -0.002947674 -0.000471671 -0.002328801 0.000133896 0.005837872 0.003052277 0.004003214 0.005737043 -0.005005112 0.003156499 -0.000059653 0.005187910 0.002412817 -0.004805827 -0.001447004 -0.007351465 0.000414213 0.007528081 -0.002901787 0.006802126 0.005548474 0.000838551 0.002311328 0.001915316 0.000650915 -0.006464113 -0.005493742 0.000191403 -0.002138133 -0.002165860 0.005968659 -0.000310715 -0.002709443 0.003112820 0.004268387 -0.002856907 0.002728601 0.003744893 0.137276923 0.028590291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.95369286056 -1257.95371271969 -0.000019859130 -1257.95370458778 0.000008131906 -1257.95371337331 -0.000008785525 -1257.95371369628 -0.000000322972 -1257.95371373816 -0.000000041873 -1257.95371375084 -0.000000012689 -1257.95371375146 -0.000000000611 -1257.95371375155 -0.000000000095 -1257.95371375154 0.000000000012 -1257.95371375 10 1.252777227941e+03 -5.997714583227e+03 1.964463038261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 4160749568 MDV= 3795296321 LenX= 3795296321 LenY= 3795242056 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316235 -18.801791 -18.773732 -18.772254 -18.756031 -14.037887 -10.027540 -9.973604 -9.962439 -9.959960 -9.943384 -9.941245 -9.941120 -9.940515 -9.936717 -9.930075 -9.901472 -9.890893 -9.884508 -7.906871 -5.926440 -5.925569 -5.923886 -1.000424 -0.987464 -0.924871 -0.889872 -0.827696 -0.821085 -0.755024 -0.732549 -0.725861 -0.699178 -0.663140 -0.645349 -0.617352 -0.586217 -0.568984 -0.557447 -0.526593 -0.500051 -0.493219 -0.483466 -0.471232 -0.463770 -0.442080 -0.438282 -0.421676 -0.415721 -0.411408 -0.401495 -0.398356 -0.386895 -0.383113 -0.375377 -0.368998 -0.363620 -0.355480 -0.343891 -0.339888 -0.332007 -0.310259 -0.308638 -0.301510 -0.294641 -0.285247 -0.279622 -0.269892 -0.257022 -0.252591 -0.248817 -0.246564 -0.238866 -0.233294 -0.227471 -0.117799 -0.091521 -0.081325 -0.047760 -0.029018 -0.012779 0.002685 0.022612 0.053276 0.058600 0.083245 0.086909 0.087301 0.091619 0.102806 0.109849 0.117768 0.124422 0.126686 0.129370 0.139291 0.150299 0.155476 0.163150 0.167462 0.170233 0.180747 0.187489 0.192625 0.195936 0.202442 0.206048 0.211434 0.212806 0.231537 0.240089 0.245487 0.253021 0.258790 0.260820 0.278238 0.286061 0.290192 0.298559 0.306912 0.310292 0.315520 0.327173 0.335041 0.337195 0.342751 0.347579 0.350193 0.352251 0.361481 0.367392 0.376797 0.385746 0.386636 0.397286 0.398037 0.408908 0.418604 0.424742 0.430601 0.433660 0.439229 0.455035 0.473479 0.481287 0.485625 0.489123 0.508008 0.526576 0.530902 0.538783 0.553348 0.569632 0.577787 0.590223 0.599046 0.612666 0.619863 0.635192 0.665419 0.695088 0.710658 0.721502 0.727479 0.749869 0.761334 0.779411 0.791021 0.816377 0.821733 0.833024 0.840623 0.853453 0.869466 0.873606 0.885732 0.910211 0.916845 0.931037 0.944535 0.967079 0.972361 0.987206 0.989066 1.006491 1.014131 1.024923 1.049433 1.087250 1.090630 1.096140 1.104648 1.113600 1.129742 1.135386 1.140498 1.174824 1.208653 1.230491 1.259291 1.263530 1.335348 1.366208 1.393740 1.419907 1.447039 1.557412 1.671593 1.776708 5.037269 5.054926 5.110382 7.371224 22.251205 22.419970 22.474909 22.501809 22.543129 22.576374 22.599104 22.630281 22.638175 22.656828 22.670304 22.728291 22.757786 31.370609 41.418074 41.441323 41.521139 41.562017 191.613875 121.098333 29.115547 29.118685 29.118956 29.117200 22.047526 15.956767 15.952664 15.954446 15.960188 15.954030 15.955568 15.954289 15.955579 15.953618 15.953482 15.957644 15.956013 15.957563 18.407935 17.470402 17.475903 17.477700 2.475149 2.553546 2.795385 2.840467 2.045640 1.577863 1.582692 1.523335 1.753506 1.662589 1.416789 2.378542 1.664747 1.527285 1.584908 1.657287 1.471263 1.379265 1.469952 1.418270 1.391023 1.827269 1.924507 1.501432 1.406845 1.412113 1.380205 2.150922 2.153334 1.217585 1.248026 1.206039 1.199422 1.363944 1.336414 1.425470 1.434310 1.218904 1.450876 1.459233 1.208194 1.255048 1.590608 1.911111 1.246162 2.130205 2.310871 2.283520 2.249344 2.012767 1.411900 2.422490 1.626971 3.256027 1.755086 1.921982 2.605247 2.867785 2.654890 1.979916 1.295984 2.276372 1.679906 1.284713 1.373168 1.208644 1.314163 1.229539 1.364338 1.112942 1.133789 1.338535 1.282905 1.442824 1.282738 1.427244 1.124384 1.456472 1.312083 1.134093 1.196402 1.238670 1.491555 1.199246 1.192214 1.242063 1.408456 1.387945 1.328704 1.440756 1.494682 1.494650 1.516780 1.806339 1.752183 1.444596 1.622466 1.697001 2.074088 1.619634 1.470780 1.671174 1.600545 1.890740 1.500493 1.906914 1.816997 1.962366 1.629522 1.844216 1.690838 1.917503 2.110421 1.864907 1.951504 2.129377 2.260762 1.942606 2.136537 2.053400 2.719898 1.897755 2.377271 1.969305 2.087533 2.227148 2.187755 2.335478 2.090435 2.665094 2.204875 2.968088 2.516625 2.408913 2.325784 2.365371 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-0.23258 -0.21486 -0.38304 0.17649 0.03204 -0.48852 0.32817 -0.01112 0.03127 0.52675 -0.30778 0.42909 0.12870 0.62625 -0.09027 0.48473 -0.21369 -0.52413 -0.05187 -0.76408 0.30313 -0.36758 0.90439 -0.09373 0.81467 0.86379 -0.71256 -0.19597 0.62316 0.17357 -0.01299 -0.11167 -0.18395 -0.52409 0.19096 0.02016 0.02529 -0.05643 0.07743 -0.13197 0.06832 0.04225 -0.09101 0.04439 0.03484 -0.07242 -0.05414 -0.09325 -0.04272 -0.07332 -0.06884 -0.10093 0.13446 0.17745 0.03496 -0.16324 0.00611 0.07027 0.08584 0.00461 -0.06590 -0.13759 -0.00485 -0.00918 0.00481 -0.00296 -0.00094 0.00068 -0.00285 -0.00054 0.00584 -0.00002 -0.00592 0.01239 -0.01020 -0.10440 0.02330 -0.02097 0.00495 0.00730 -0.02729 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74105 1.22735 0.97806 1.00486 1.14184 0.60852 1.79645 1.79748 1.79647 0.20814 0.20984 0.20907 0.70285 0.69837 0.69367 0.31534 0.52102 0.42826 1.13242 0.85924 0.94904 0.92051 0.98343 1.21439 1.20929 0.17540 0.43059 0.42337 1.13288 0.85889 0.98000 1.02006 1.07069 1.24106 0.94655 0.42126 0.51126 0.34305 1.13287 0.85889 0.98020 1.01184 0.83397 1.20820 1.21963 0.29048 0.50001 0.50258 1.13253 0.85916 0.97595 0.85566 1.30026 1.03629 1.03868 0.45291 0.29674 0.30129 1.15963 0.83080 0.85588 0.85856 0.99458 0.98763 1.00299 0.31666 0.34493 0.35891 1.17452 0.81403 0.75066 0.53930 0.69205 0.87967 0.95015 0.00287 0.01701 0.11981 1.17429 0.81424 0.72595 0.61852 0.89146 0.86362 0.90821 0.14716 0.07055 0.16184 1.17423 0.81431 0.72593 0.69424 0.92821 0.88352 0.90754 0.22717 0.16226 0.19046 1.17446 0.81373 0.74456 0.65884 0.95248 0.78675 0.81865 0.04725 0.05733 0.17409 1.17437 0.81384 0.75872 0.43762 0.91134 0.87729 0.80937 -0.19404 -0.17110 0.05926 1.17425 0.81438 0.72462 0.68648 0.92763 0.88128 0.89690 0.23313 0.16132 0.18903 1.17438 0.81403 0.75585 0.55484 0.94434 0.88034 0.79219 0.13141 0.05090 0.15563 1.17442 0.81389 0.76101 0.55173 0.90570 0.83844 0.85251 -0.01862 0.17316 0.16385 1.17439 0.81399 0.75511 0.56008 0.94609 0.87262 0.79031 0.14147 0.10858 0.19135 1.17461 0.81393 0.80256 0.24169 0.86166 0.80386 0.78632 0.06407 0.11004 0.11200 1.17437 0.81397 0.75336 0.56555 0.90444 0.84446 0.86568 0.05355 0.19582 0.19085 1.17442 0.81413 0.75743 0.53890 0.94172 0.86602 0.79290 0.10178 0.06089 0.17578 1.17442 0.81410 0.75760 0.53473 0.91291 0.89435 0.79540 -0.03340 0.17123 0.21305 0.51216 0.26013 0.51161 0.29349 0.51154 0.27901 0.50833 0.27253 0.50799 0.27817 0.50851 0.24023 0.51030 0.27886 0.50926 0.25711 0.51096 0.27340 0.50370 0.19173 0.50314 0.20440 0.51533 0.23952 0.51230 0.23809 0.51344 0.23868 0.51419 0.24632 0.48364 0.17050 0.48634 0.18164 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 S O O O O N C C C C C 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 0.921367 -0.297699 -0.525704 -0.538667 -0.249481 -0.710562 0.059940 -0.375831 -0.707863 -0.228137 0.523327 -0.689000 -0.253906 -0.216114 -0.353988 0.229280 -0.362055 -0.223966 -0.234392 0.227713 0.194902 0.209447 0.219131 0.213842 0.251266 0.210842 0.233627 0.215636 0.304571 0.292458 0.245151 0.249608 0.247878 0.239491 0.345863 0.332023 0.00000 5.80354838e-01 9.17540181e-01 -2.12841680e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4751 2.3322 -5.4099 6.0730 -109.8298 -108.3504 -131.9657 -8.6127 12.2683 2.8630 6.8855 8.3649 -15.2504 -8.6127 12.2683 2.8630 178.0171 30.6507 -23.1641 -1.5711 75.0759 -67.4574 44.6067 44.4267 -27.9069 -4.6190 -8373.2281 -1543.6520 -843.3947 -660.0122 518.2583 -228.5239 251.9913 302.4973 320.9206 -1740.6832 -1673.9154 -431.8081 155.4589 170.8777 -144.3866 0 -1257.9537138 5.523E-9 3.462E-5 5.1191949,6.2190885,-11.3382834,-6.403299,9.1211775,2.128606 C01 [X(C13H17N1O4S1)] 0.5803548 0.9175402 -2.1284168 @ -0.000097204 0.000031913 0.000197481 -0.000013775 0.000031998 0.000058546 -0.000025733 -0.000006174 -0.000075039 0.000058876 0.000006033 -0.000022189 -0.000001127 -0.000008541 0.000029730 0.000111480 -0.000013869 -0.000138623 -0.000002691 -0.000034671 -0.000031869 0.000000636 0.000005768 -0.000003317 0.000000168 -0.000004138 0.000009572 0.000018167 0.000074300 -0.000047084 -0.000024675 -0.000032470 0.000017074 -0.000004791 0.000007084 0.000007732 -0.000001812 -0.000009629 0.000004283 0.000050947 -0.000009238 0.000002880 -0.000011686 0.000030100 -0.000002816 0.000030610 0.000010643 -0.000081057 -0.000011925 -0.000011074 0.000016344 -0.000002677 0.000004913 -0.000012361 -0.000000312 0.000010313 0.000000304 0.000004372 0.000004396 0.000017824 0.000000014 -0.000005697 0.000004188 -0.000002347 -0.000000005 0.000000121 0.000000982 0.000000648 -0.000005032 0.000003110 0.000001438 0.000002354 -0.000000754 -0.000001648 0.000001593 -0.000000564 -0.000001587 0.000008029 -0.000006282 -0.000003042 0.000007455 0.000004773 0.000001551 0.000005465 -0.000004256 -0.000000401 -0.000005348 -0.000024904 -0.000009824 0.000006908 -0.000000894 0.000001056 -0.000000400 -0.000001398 0.000000186 -0.000008648 -0.000004119 0.000002333 0.000004922 0.000004329 0.000001846 -0.000006150 -0.000005267 -0.000040726 0.000036476 -0.000039268 -0.000033786 0.000000650 266.2083999999998 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032289 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32415.inp" -scrdir="/scratch/" chk=000032289-Freq.chk nprocshared=8 mem=31GB #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 000032289 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 32 16 16 16 16 14 12 12 12 12 12 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 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 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 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| 0.000182 0.000049 0.101117 0.028489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.5206454514 232 536 232 75 75 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 36 36 36 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 0 266.2083999999998 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676342 0.000000 1.627771 6.311154 0.000000 1.630276 8.279697 2.841433 0.000000 5.199664 2.345493 4.504887 6.812832 0.000000 1.834035 6.164534 2.746746 2.831187 4.709791 0.000000 7.772263 1.508624 7.234167 9.389852 2.798205 7.134309 0.000000 9.037362 2.426346 8.506755 10.655818 4.203031 8.508676 1.535781 0.000000 8.052502 2.470808 7.666500 9.613597 3.305232 7.079698 1.535254 2.576928 0.000000 1.904769 6.134106 2.910141 2.836963 5.296579 2.912110 7.463572 8.516351 7.913251 0.000000 2.912183 4.873173 3.425650 4.167784 4.405859 3.454000 6.272383 7.218667 6.838392 1.420733 0.000000 9.179183 2.983751 8.523456 10.789647 4.599408 8.955159 2.573353 1.542397 3.953499 8.538380 7.208181 0.000000 2.785542 7.354214 3.977127 2.949848 6.679939 3.897372 8.740148 9.712976 9.195771 1.402335 2.498608 9.678590 0.000000 3.240859 3.637542 3.223762 4.791100 2.932494 3.347814 4.938249 6.008097 5.514752 2.542145 1.473704 6.091971 3.849478 0.000000 4.201068 5.195780 4.775101 5.230350 5.318094 4.748177 6.686332 7.379480 7.355427 2.404622 1.427785 7.249014 2.825875 2.537460 0.000000 5.352268 1.400529 4.922474 6.971865 1.257726 4.918107 2.479763 3.687943 3.190560 5.001772 3.867616 4.045892 6.307426 2.474389 4.508729 0.000000 4.564390 2.355882 4.456658 6.120690 2.449261 4.364978 3.764528 4.729488 4.432787 3.793985 2.519407 4.891760 5.002779 1.365721 3.035647 1.481469 0.000000 4.123577 7.542318 5.183177 4.347672 7.286382 5.076991 9.009025 9.799733 9.553040 2.418262 2.880997 9.677456 1.412377 4.354681 2.451879 6.692689 5.260434 0.000000 4.676782 6.574778 5.500820 5.307249 6.692502 5.418856 8.073485 8.715233 8.711015 2.775694 2.478136 8.541674 2.441277 3.832956 1.408137 5.911941 4.436008 1.414438 0.000000 7.613218 2.114618 6.860546 9.235921 2.442857 7.091389 1.107163 2.193889 2.179749 7.495512 6.388844 2.778472 8.824886 4.975836 6.952744 2.567533 3.988003 9.208529 8.359200 0.000000 9.891948 3.385099 9.294944 11.514414 4.866977 9.278158 2.146939 1.108152 2.752088 9.493201 8.231483 2.185712 10.724061 6.965840 8.455527 4.559137 5.722914 10.861915 9.801627 2.573468 0.000000 9.273486 2.622708 8.925979 10.860882 4.750076 8.673069 2.161404 1.107369 2.823599 8.592833 7.256969 2.187724 9.711727 6.171768 7.262661 4.014846 4.823562 9.683519 8.535905 3.092385 1.778484 0.000000 8.367189 2.723369 8.177660 9.889911 4.015244 7.314610 2.184782 2.826412 1.104581 8.058331 6.946351 4.285631 9.259831 5.755812 7.312274 3.618910 4.599876 9.504718 8.606145 3.099959 3.076343 2.623368 0.000000 8.970973 3.437565 8.487230 10.526774 4.085439 7.970044 2.175886 2.850821 1.105477 8.939211 7.889566 4.255625 10.244361 6.530163 8.434619 4.159348 5.478679 10.634721 9.799389 2.541062 2.573354 3.223440 1.792113 0.000000 7.286905 2.732941 6.922878 8.810404 2.792578 6.200872 2.185238 3.526975 1.102791 7.346107 6.409832 4.754597 8.657829 5.063697 7.106349 2.951523 4.183171 9.153262 8.450039 2.501605 3.772200 3.816605 1.797091 1.787109 0.000000 9.182903 3.432705 8.346345 10.794694 4.501797 9.042159 2.848294 2.198391 4.260228 8.712318 7.456323 1.106164 9.903121 6.264864 7.642035 4.221964 5.202006 10.011784 8.958621 2.604662 2.543897 3.112577 4.829012 4.432752 4.941674 0.000000 8.478698 2.650485 7.899101 10.060808 4.341972 8.386633 2.837437 2.190349 4.290110 7.687528 6.330021 1.103964 8.764259 5.332179 6.265381 3.591446 4.155957 8.688696 7.523492 3.095676 3.105244 2.550218 4.539571 4.828427 4.954575 1.787071 0.000000 10.196474 3.961066 9.567562 11.795029 5.699626 9.995423 3.529655 2.196466 4.766779 9.456719 8.095270 1.104907 10.538236 7.062835 7.998027 5.096543 5.840596 10.432161 9.228187 3.808304 2.537839 2.528609 4.962661 4.952040 5.668673 1.787029 1.788456 0.000000 2.825908 8.278950 4.131893 2.361504 7.403154 4.042449 9.618652 10.662103 10.008558 2.163151 3.472134 10.655148 1.095153 4.705276 3.920427 7.160354 5.934473 2.198932 3.448941 9.649550 11.647874 10.694785 10.105455 11.035048 9.392649 10.830313 9.765321 11.543094 0.000000 2.786206 3.995622 2.380969 4.413086 2.585386 2.900148 5.071729 6.294817 5.577061 2.786044 2.211140 6.411012 4.181751 1.097813 3.488918 2.638012 2.106399 4.962085 4.676327 4.900955 7.156383 6.613378 5.988899 6.505357 4.979373 6.415136 5.767438 7.447489 4.851957 0.000000 5.084398 4.577641 5.463500 6.240192 5.138767 5.465791 6.076908 6.593623 6.847655 3.403755 2.177023 6.402670 3.920010 2.750091 1.094443 4.150663 2.735726 3.437783 2.166785 6.432006 7.690738 6.413272 6.751063 7.916335 6.754822 6.884200 5.389523 7.077457 5.014596 3.807401 0.000000 5.308592 2.453024 5.386654 6.775217 3.363475 5.113626 3.961059 4.638331 4.654203 4.212676 2.830763 4.770131 5.227631 2.170853 2.817256 2.192548 1.094613 5.200248 4.156070 4.417978 5.698358 4.506032 4.595281 5.726054 4.603536 5.286994 3.939103 5.586443 6.243193 3.110064 2.193604 0.000000 4.959549 8.592223 6.079580 4.882828 8.380726 5.949879 10.069764 10.819801 10.607767 3.414011 3.975408 10.669089 2.175744 5.449095 3.445229 7.776646 6.334345 1.094414 2.185494 10.288399 11.891503 10.664750 10.521063 11.695123 10.215921 11.023906 9.658506 11.384719 2.539087 6.038949 4.342146 6.214721 0.000000 5.771477 7.042552 6.561713 6.353716 7.453508 6.470323 8.547554 9.023670 9.234838 3.870720 3.462213 8.779103 3.434042 4.705103 2.168866 6.560460 5.094266 2.177227 1.095083 8.910786 10.125557 8.752973 9.047324 10.321906 9.081088 9.276054 7.727906 9.356825 4.360441 5.623784 2.486289 4.613006 2.516833 0.000000 2.364816 6.037752 2.670916 3.419686 4.296328 1.033494 6.825678 8.273589 6.711272 3.687192 4.064824 8.765079 4.786374 3.610095 5.431063 4.756627 4.512219 5.981218 6.241797 6.667833 8.956811 8.542509 7.070581 7.511721 5.761132 8.756522 8.299170 9.838294 4.926631 2.905793 6.045658 5.392675 6.888646 7.294891 0.000000 2.388113 7.018992 3.559570 2.796020 5.662287 1.032784 7.986010 9.358940 7.811181 3.422618 4.152179 9.873116 4.107942 4.252807 5.322479 5.834176 5.235846 5.290483 5.799414 8.001173 10.116720 9.458686 7.964907 8.692102 6.906522 10.003398 9.304519 10.900227 4.057433 3.908620 6.105420 5.885459 6.036830 6.824157 1.730752 0.000000 C13H17NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:12,9,8,19,18,15,13,14,17,7,11,10,16,6,5,3,4,2,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:36SOO1O1O1NCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s7;s7;s1;s10;s8;s10;s11;s11;s2s5;s14s16;s13;s15s18;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5950832 0.1448903 0.1246938 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= 11628 NPrTT= 58419 LenC2= 9713 LenP2D= 30148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.21759666625 -1256.34135829875 0.876238367504 -1257.21365601474 -0.872297715989 -1257.76555073375 -0.551894719015 -1257.81475240888 -0.049201675130 -1257.92256532390 -0.107812915021 -1257.94706074999 -0.024495426088 -1257.95252375326 -0.005463003273 -1257.95334431436 -0.000820561095 -1257.95352653822 -0.000182223866 -1257.95354955357 -0.000023015348 -1257.95355154027 -0.000001986701 -1257.95375143801 -0.000199897734 -1257.95375117955 0.000000258452 -1257.95375169177 -0.000000512211 -1257.95375182374 -0.000000131970 -1257.95375189289 -0.000000069159 -1257.95375189563 -0.000000002735 -1257.95375189633 -0.000000000703 -1257.95375189634 -0.000000000004 -1257.95375189640 -0.000000000062 -1257.95375190 21 1.252777091839e+03 -5.997714372344e+03 1.964462883157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 4160749568 MDV= 3795295937 LenX= 3795295937 LenY= 3795241672 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605183. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.41D+02 2.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.43D+02 4.33D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.81D-01 1.15D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.19D-04 2.17D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.17D-08 2.18D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.08D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.81D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.099 -20.730 198.651 0.531 -5.585 119.876 559.194 -41.706 381.707 8.347 -43.293 230.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.200S 2017-04-30T23:53:50.000+02:00 -88.31623 -18.80179 -18.77374 -18.77225 -18.75604 -14.03789 -10.02754 -9.97361 -9.96244 -9.95995 -9.94339 -9.94125 -9.94112 -9.94052 -9.93672 -9.93008 -9.90147 -9.89089 -9.88451 -7.90687 -5.92644 -5.92557 -5.92389 -1.00043 -0.98746 -0.92487 -0.88987 -0.82770 -0.82109 -0.75503 -0.73255 -0.72586 -0.69918 -0.66314 -0.64535 -0.61735 -0.58622 -0.56899 -0.55745 -0.52660 -0.50005 -0.49322 -0.48347 -0.47123 -0.46377 -0.44208 -0.43828 -0.42168 -0.41572 -0.41141 -0.40150 -0.39836 -0.38690 -0.38311 -0.37538 -0.36900 -0.36362 -0.35548 -0.34389 -0.33989 -0.33201 -0.31026 -0.30864 -0.30151 -0.29464 -0.28525 -0.27962 -0.26989 -0.25702 -0.25259 -0.24882 -0.24656 -0.23887 -0.23330 -0.22747 -0.11780 -0.09152 -0.08133 -0.04777 -0.02902 -0.01278 0.00269 0.02261 0.05327 0.05861 0.08324 0.08691 0.08730 0.09163 0.10280 0.10985 0.11776 0.12444 0.12671 0.12937 0.13929 0.15031 0.15549 0.16315 0.16747 0.17023 0.18074 0.18749 0.19263 0.19593 0.20244 0.20605 0.21144 0.21281 0.23153 0.24009 0.24549 0.25300 0.25879 0.26083 0.27824 0.28607 0.29020 0.29857 0.30689 0.31028 0.31553 0.32718 0.33503 0.33720 0.34275 0.34759 0.35019 0.35224 0.36146 0.36741 0.37678 0.38571 0.38661 0.39727 0.39804 0.40891 0.41860 0.42474 0.43060 0.43364 0.43923 0.45504 0.47348 0.48131 0.48561 0.48911 0.50801 0.52658 0.53092 0.53880 0.55336 0.56966 0.57778 0.59022 0.59904 0.61268 0.61987 0.63522 0.66540 0.69509 0.71066 0.72151 0.72745 0.74986 0.76133 0.77939 0.79098 0.81638 0.82173 0.83300 0.84062 0.85345 0.86944 0.87359 0.88573 0.91020 0.91683 0.93104 0.94454 0.96704 0.97235 0.98721 0.98905 1.00648 1.01413 1.02491 1.04943 1.08726 1.09063 1.09612 1.10465 1.11359 1.12975 1.13543 1.14050 1.17483 1.20865 1.23050 1.25929 1.26355 1.33535 1.36621 1.39373 1.41990 1.44703 1.55740 1.67159 1.77670 5.03727 5.05491 5.11038 7.37123 22.25120 22.41997 22.47491 22.50180 22.54313 22.57637 22.59910 22.63028 22.63818 22.65683 22.67030 22.72829 22.75778 31.37061 41.41808 41.44132 41.52114 41.56202 191.61388 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 S O O O O N C C C C C 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 0.921356 -0.297772 -0.525706 -0.538629 -0.249480 -0.710597 0.060252 -0.375797 -0.707889 -0.228266 0.523372 -0.689007 -0.253818 -0.216071 -0.354031 0.229225 -0.362026 -0.223910 -0.234396 0.227588 0.194894 0.209434 0.219126 0.213825 0.251261 0.210833 0.233615 0.215635 0.304560 0.292439 0.245153 0.249589 0.247859 0.239483 0.345869 0.332029 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 S O O O O N C C C C C C C C C C C C C 0.921356 -0.297772 -0.525706 -0.538629 -0.249480 -0.032699 0.287839 0.028531 -0.023677 -0.228266 0.523372 -0.028925 0.050742 0.076368 -0.108878 0.229225 -0.112437 0.023949 0.005087 0.00000 8.16810234e-01 1.62378196e+00 -1.55069037e+00 2.92099446e+02 -2.07296231e+01 1.98651247e+02 5.30624084e-01 -5.58531079e+00 1.19875550e+02 -7.1916 -0.0007 0.0010 0.0017 3.0162 5.5845 15.5729 29.2025 46.5475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9440 29.1194 46.5216 47.3662 61.4212 85.0807 96.0381 106.4442 121.7502 131.2496 155.0074 173.8126 191.6626 207.8191 209.6466 227.7050 235.0714 259.5502 262.5685 284.1664 292.4522 328.5843 344.6295 387.8991 415.6683 422.3194 445.6886 478.9075 481.9256 513.6903 530.3433 570.1027 640.8711 667.4538 709.3883 742.4934 743.4839 774.1937 787.2829 802.3687 812.0802 837.0828 866.3150 884.5383 897.9856 905.2696 957.3732 966.8932 974.1522 993.7169 994.6643 1001.3732 1012.1702 1036.9233 1038.5120 1068.4316 1105.6848 1115.6228 1125.0202 1132.3659 1173.5628 1180.9881 1215.5669 1261.8594 1279.6228 1288.7616 1298.6278 1320.0463 1335.3521 1359.1938 1379.5253 1382.8215 1388.7877 1428.5752 1452.4672 1458.7802 1465.1806 1474.2221 1479.2746 1486.4352 1533.3589 1561.6734 1601.1898 1609.1341 1647.7159 2982.5654 2985.5061 2990.7445 3014.9158 3041.2192 3077.2196 3086.3893 3091.0749 3102.1026 3123.0476 3139.8864 3148.4810 3155.0668 3160.5983 3174.0406 3369.9548 3538.4310 4.1089 4.3338 5.4477 4.8148 5.8293 4.0232 2.9843 2.1662 2.1573 3.5964 2.7717 4.1272 3.2469 1.6929 1.1334 4.3773 3.1155 4.2404 2.8098 3.8329 5.1087 5.2749 4.2244 3.3099 4.2246 6.1304 3.2209 3.1443 3.4962 3.9392 3.5341 6.6726 6.4655 4.9552 5.5601 3.0804 2.1755 1.3455 1.6415 13.3349 1.7413 2.9718 2.6585 1.4817 1.9228 4.4108 3.8154 1.2945 1.4241 1.5165 5.6778 1.3597 1.1688 3.1761 2.0220 1.4870 2.0043 1.8188 2.5942 2.3561 1.0821 1.9541 1.5385 1.2299 1.6994 1.5808 1.4743 1.2995 1.3407 1.7126 4.4136 1.2220 1.2155 2.4257 1.0749 2.5584 1.0597 1.0441 1.0457 1.0546 1.0933 5.3974 7.4636 10.2517 5.6706 1.0395 1.0525 1.0403 1.0867 1.0994 1.0997 1.0988 1.0999 1.1006 1.0922 1.0861 1.0898 1.0916 1.0934 1.1007 1.0413 1.1008 0.0005 0.0022 0.0069 0.0064 0.0130 0.0172 0.0162 0.0145 0.0188 0.0365 0.0392 0.0735 0.0703 0.0431 0.0294 0.1337 0.1014 0.1683 0.1141 0.1824 0.2574 0.3356 0.2956 0.2934 0.4301 0.6442 0.3770 0.4249 0.4784 0.6124 0.5857 1.2778 1.5646 1.3006 1.6485 1.0005 0.7085 0.4751 0.5994 5.0581 0.6766 1.2269 1.1755 0.6830 0.9135 2.1297 2.0604 0.7130 0.7962 0.8823 3.3096 0.8033 0.7055 2.0120 1.2849 1.0001 1.4437 1.3337 1.9345 1.7800 0.8781 1.6058 1.3394 1.1538 1.6395 1.5469 1.4649 1.3342 1.4086 1.8641 4.9488 1.3767 1.3812 2.9167 1.3361 3.2077 1.3404 1.3370 1.3482 1.3729 1.5145 7.7555 11.2741 15.6398 9.0708 5.4483 5.5272 5.4826 5.8196 5.9908 6.1351 6.1671 6.1920 6.2402 6.2765 6.3087 6.3651 6.4024 6.4355 6.5332 6.9675 8.1203 0.1382 0.6818 1.4395 2.0671 1.4091 1.5781 11.5575 0.7584 14.2085 12.1316 0.5470 0.5220 2.1871 0.2345 0.1912 9.6926 5.1201 4.8480 2.7118 12.7784 2.2365 1.6839 2.1115 8.5334 20.5290 53.5785 30.1572 30.3063 81.8295 15.8830 1.0486 17.5984 4.2798 0.7854 5.4116 1.1290 0.8025 92.5529 113.0664 85.6749 18.0160 8.7551 41.9764 3.2257 14.9775 82.4143 34.8940 12.1380 1.5827 102.6725 1.5319 5.1290 35.6943 12.7871 10.3693 31.8147 204.5247 6.2575 204.1311 174.4981 4.5260 1.1090 10.5768 2.9067 8.8495 159.8866 54.7404 2.1459 4.2441 3.6285 3.1190 19.2799 18.3936 17.2605 3.2326 55.0634 12.5403 8.8000 15.4758 11.7588 33.7353 6.6660 44.5955 125.5933 57.9870 34.6317 12.3465 42.2894 6.0860 15.2335 42.4162 21.5621 74.2969 22.2430 6.0055 3.3026 10.3117 4.2644 1.5035 23.8588 27.4360 26.3330 16 8 8 8 8 7 6 6 6 6 6 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 0.00 0.01 0.06 0.01 0.03 0.00 0.05 0.04 0.05 0.00 0.01 0.13 -0.01 -0.03 -0.17 -0.06 -0.04 0.05 0.01 0.02 -0.03 0.00 -0.01 0.13 0.06 0.15 -0.11 0.00 0.00 -0.01 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