Gaussian 09 GINC-KIMIK2031 CBGUSER 000282254 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:12,13,9,10,18,16,17,14,15,8,6,11,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:38SO1O1NNCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24429.inp" -scrdir="/scratch/" chk=000282254.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282254 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 32 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 2 3 4 6 9 10 7 12 13 7 19 20 8 11 21 22 23 24 25 26 27 14 15 28 29 30 31 32 33 16 34 17 35 18 36 18 37 38 1.443 1.4494 1.7188 1.7751 1.4781 1.4778 1.441 1.4968 1.4914 1.51 1.1083 1.111 1.3519 1.4679 1.0939 1.101 1.1087 1.1056 1.1083 1.1009 1.1059 1.4072 1.4055 1.1052 1.1027 1.101 1.1039 1.0992 1.1062 1.3962 1.0885 1.3965 1.0903 1.3988 1.0884 1.3986 1.0883 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 9 7 7 12 1 1 1 7 7 19 5 5 6 7 7 11 4 4 4 22 22 23 4 4 4 25 25 26 8 8 14 5 5 5 28 28 29 5 5 5 31 31 32 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 6 4 6 6 9 10 10 12 13 13 7 19 20 19 20 20 6 8 8 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 121.2895 106.7838 108.5264 106.5608 108.1626 104.2375 117.0006 117.1902 115.0109 112.4732 116.3609 110.1949 110.2476 112.3984 110.9486 110.3013 109.5859 103.1443 119.795 121.6559 118.4673 127.0711 119.5847 113.3397 114.1752 109.4978 109.6093 109.1797 107.8103 106.2598 109.5191 114.2079 109.5298 109.2519 106.2797 107.7418 119.061 121.527 119.3844 113.1164 110.3265 108.7561 108.5154 108.7244 107.2234 107.8983 110.2276 114.0373 106.9655 107.6347 109.787 120.137 119.8516 120.0097 120.1341 119.4586 120.4037 120.2631 119.8011 119.9358 120.3005 119.7715 119.9279 119.7799 120.0957 120.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 9 9 9 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 1 1 19 19 20 20 5 5 6 6 7 7 21 21 8 8 15 15 8 8 14 14 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 9 10 9 10 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 25 26 27 25 26 27 6 8 6 8 28 29 30 28 29 30 31 32 33 31 32 33 5 8 5 8 5 8 11 21 11 21 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 43.8823 -173.4417 174.8503 -42.4737 -70.8844 71.7916 73.4925 -163.0024 -48.0953 -59.8538 63.6513 178.5584 -172.978 -49.4728 65.4343 79.8468 -42.9027 -159.0996 -63.6315 173.619 57.422 42.444 -80.4393 158.6318 -174.1496 62.967 -57.9618 -115.0264 68.3144 13.4312 -163.2279 72.9853 -48.7733 -166.1127 -58.6317 179.6097 62.2702 168.5409 52.0668 -71.9458 -61.9028 -178.3769 57.6105 83.3051 -99.9297 -41.4103 135.3548 -154.3015 22.4636 -1.0541 179.776 -177.7561 3.0739 -134.2513 47.6754 44.9625 -133.1107 -178.2382 2.2299 -0.123 -179.655 177.8918 -2.8039 -0.1753 179.129 0.3486 -179.7026 179.8798 -0.1713 0.2501 -179.8621 -179.0476 0.8403 -0.2745 179.7656 179.7768 -0.1831 -0.0253 179.9346 -179.9129 0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10384 LenP2D= 32794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.00D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00353 0.00500 0.00647 0.00664 0.00878 0.00967 0.01018 0.01044 0.01303 0.01680 0.01802 0.02025 0.02050 0.02067 0.02106 0.02111 0.02117 0.02126 0.02145 0.02170 0.02541 0.03994 0.04929 0.05960 0.06622 0.06836 0.06888 0.06929 0.07016 0.07138 0.07267 0.07507 0.07698 0.07710 0.08683 0.09853 0.11924 0.14433 0.15233 0.15605 0.15878 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16018 0.16060 0.16084 0.16147 0.16178 0.16441 0.17416 0.19118 0.20163 0.21663 0.21998 0.22146 0.22713 0.22806 0.23406 0.23551 0.23641 0.25120 0.29160 0.29991 0.30666 0.32449 0.32740 0.32791 0.32828 0.33002 0.33056 0.33089 0.33099 0.33247 0.33309 0.33426 0.33577 0.33605 0.33664 0.33803 0.34064 0.34524 0.34608 0.34829 0.34991 0.35003 0.35036 0.35089 0.35208 0.37028 0.41102 0.41524 0.43683 0.44602 0.45666 0.45795 0.47024 0.47273 0.55050 0.59294 0.97466 RFO step: Lambda=-4.35766002D-08. 1 2 0.00122187 0.00000068 0.00000035 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A62 A63 A64 A65 A66 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 D81 3.07877 3.09063 3.62169 4.12023 2.78793 2.78760 2.66176 2.80181 2.78931 2.77627 2.07332 2.07370 2.65224 2.75566 2.07367 2.10579 2.08506 2.09070 2.08518 2.10662 2.09069 2.70597 2.70674 2.09535 2.07644 2.09094 2.08682 2.08684 2.09883 2.65938 2.07334 2.66078 2.06697 2.67634 2.07060 2.67690 2.07128 2.07034 2.10769 1.82216 1.85417 1.81653 1.84799 2.02656 1.95667 1.95454 2.03997 2.07789 2.09412 1.97668 1.87410 1.71123 1.74403 2.06061 2.01853 1.98867 2.08259 2.17039 2.02952 2.27906 2.00162 2.00219 1.99498 1.89687 1.87977 1.91864 1.88781 1.88235 1.89745 1.99513 1.88056 1.92072 1.88050 1.88588 2.06016 2.16711 2.05358 1.91587 1.92954 1.93341 1.88931 1.90451 1.89036 1.89118 1.93380 1.95680 1.87344 1.88814 1.91779 2.11837 2.07437 2.09042 2.10726 2.07788 2.09750 2.09672 2.09125 2.09521 2.10692 2.08605 2.09021 2.08327 2.09984 2.10008 0.83410 -3.11635 3.05947 -0.89097 -1.20051 1.13224 1.18320 -2.95625 -0.92894 -1.07782 1.06592 3.09322 -3.08331 -0.93958 1.08773 1.45149 -0.69872 -2.73361 -0.83880 -2.98901 1.25929 0.71265 -1.44081 2.74609 3.00391 0.85045 -1.24584 -2.21861 0.88173 0.35315 -2.82968 1.67735 -0.40574 -2.50142 -0.93068 -3.01377 1.17374 2.89392 0.84294 -1.30668 -0.78669 -2.83768 1.29589 1.41680 -1.68682 -0.49355 2.68602 -2.93730 0.24227 0.28225 -2.88788 -2.89945 0.21361 -2.99005 0.22684 0.18009 -2.88621 -3.08467 0.06478 -0.01341 3.13604 3.06103 -0.04517 -0.00552 -3.11173 0.01699 -3.12889 -3.13253 0.00477 0.02098 -3.12417 3.12679 -0.01836 -0.00144 3.13865 -3.13874 0.00135 -0.01743 3.12567 3.12772 -0.01236 0.00000 0.00006 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00034 -0.00060 -0.00031 -0.00057 -0.00044 -0.00070 -0.00041 -0.00060 -0.00049 -0.00046 -0.00065 -0.00054 -0.00035 -0.00054 -0.00043 -0.00020 -0.00014 -0.00016 0.00009 0.00015 0.00013 0.00050 0.00050 0.00049 0.00025 0.00025 0.00024 0.00120 0.00091 0.00048 0.00019 -0.00143 -0.00150 -0.00141 -0.00077 -0.00085 -0.00075 -0.00001 -0.00004 -0.00001 -0.00075 -0.00078 -0.00074 0.00005 0.00032 0.00046 0.00073 -0.00002 0.00025 -0.00034 -0.00029 -0.00062 -0.00057 -0.00053 -0.00056 -0.00059 -0.00061 0.00004 0.00003 0.00006 0.00005 -0.00010 -0.00019 -0.00011 -0.00020 0.00003 0.00003 0.00004 0.00005 0.00008 0.00003 0.00017 0.00012 -0.00006 -0.00003 -0.00007 -0.00003 0.00001 -0.00003 0.00006 0.00002 3.07870 3.09066 3.62181 4.12064 2.78811 2.78779 2.66188 2.80192 2.78921 2.77611 2.07329 2.07371 2.65222 2.75565 2.07365 2.10573 2.08505 2.09069 2.08518 2.10655 2.09067 2.70597 2.70669 2.09533 2.07643 2.09090 2.08686 2.08681 2.09887 2.65934 2.07332 2.66079 2.06697 2.67633 2.07058 2.67685 2.07127 2.07033 2.10782 1.82207 1.85416 1.81639 1.84783 2.02687 1.95664 1.95442 2.03989 2.07763 2.09408 1.97661 1.87383 1.71105 1.74404 2.06060 2.01869 1.98882 2.08262 2.17036 2.02951 2.27908 2.00165 2.00215 1.99496 1.89673 1.87969 1.91869 1.88789 1.88247 1.89732 1.99511 1.88048 1.92081 1.88059 1.88593 2.06011 2.16713 2.05361 1.91590 1.92952 1.93322 1.88937 1.90461 1.89039 1.89127 1.93377 1.95694 1.87344 1.88803 1.91771 2.11836 2.07437 2.09043 2.10723 2.07787 2.09755 2.09671 2.09127 2.09520 2.10692 2.08601 2.09024 2.08328 2.09981 2.10009 0.83375 -3.11694 3.05916 -0.89154 -1.20095 1.13154 1.18280 -2.95685 -0.92943 -1.07828 1.06526 3.09268 -3.08366 -0.94012 1.08730 1.45129 -0.69887 -2.73378 -0.83871 -2.98886 1.25942 0.71315 -1.44031 2.74657 3.00416 0.85070 -1.24560 -2.21742 0.88264 0.35364 -2.82949 1.67593 -0.40725 -2.50282 -0.93145 -3.01462 1.17299 2.89391 0.84289 -1.30668 -0.78744 -2.83846 1.29515 1.41685 -1.68650 -0.49309 2.68675 -2.93732 0.24252 0.28191 -2.88817 -2.90007 0.21304 -2.99058 0.22628 0.17950 -2.88681 -3.08462 0.06481 -0.01334 3.13609 3.06094 -0.04536 -0.00564 -3.11193 0.01702 -3.12886 -3.13249 0.00482 0.02106 -3.12414 3.12695 -0.01824 -0.00150 3.13862 -3.13881 0.00132 -0.01742 3.12564 3.12778 -0.01234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.005054 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.448524e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 2 3 4 6 9 10 7 12 13 7 19 20 8 11 21 22 23 24 25 26 27 14 15 28 29 30 31 32 33 16 34 17 35 18 36 18 37 38 1.6292 1.6355 1.9165 2.1803 1.4753 1.4751 1.4085 1.4827 1.476 1.4691 1.0972 1.0974 1.4035 1.4582 1.0973 1.1143 1.1034 1.1064 1.1034 1.1148 1.1063 1.4319 1.4323 1.1088 1.0988 1.1065 1.1043 1.1043 1.1107 1.4073 1.0972 1.408 1.0938 1.4163 1.0957 1.4166 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 9 7 7 12 1 1 1 7 7 19 5 5 6 7 7 11 4 4 4 22 22 23 4 4 4 25 25 26 8 8 14 5 5 5 28 28 29 5 5 5 31 31 32 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 6 4 6 6 9 10 10 12 13 13 7 19 20 19 20 20 6 8 8 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 120.7618 104.4018 106.2361 104.0793 105.882 116.1131 112.1087 111.9872 116.8814 119.0543 119.9841 113.2552 107.3783 98.0461 99.9256 118.0642 115.6535 113.9424 119.3238 124.3541 116.2829 130.5807 114.6843 114.7173 114.3039 108.6827 107.7031 109.9302 108.1633 107.8508 108.7159 114.3124 107.7479 110.0494 107.7449 108.0527 118.0385 124.1662 117.6614 109.7714 110.5545 110.7761 108.2496 109.1203 108.3096 108.3567 110.7986 112.1166 107.3401 108.1825 109.8813 121.3737 118.8526 119.7722 120.737 119.0537 120.1781 120.1331 119.8197 120.0467 120.7174 119.5219 119.7603 119.3623 120.3119 120.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 9 9 9 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 1 1 19 19 20 20 5 5 6 6 7 7 21 21 8 8 15 15 8 8 14 14 11 11 34 34 11 11 35 35 14 14 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 9 10 9 10 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 25 26 27 25 26 27 6 8 6 8 28 29 30 28 29 30 31 32 33 31 32 33 5 8 5 8 5 8 11 21 11 21 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 47.7901 -178.5534 175.2945 -51.0491 -68.784 64.8725 67.7926 -169.3804 -53.2244 -61.7545 61.0724 177.2285 -176.6608 -53.8338 62.3222 83.164 -40.034 -156.6245 -48.0595 -171.2575 72.152 40.8319 -82.5525 157.3391 172.1116 48.7272 -71.3812 -127.1171 50.5197 20.2343 -162.1289 96.1053 -23.2475 -143.3205 -53.3238 -172.6766 67.2504 165.8096 48.2967 -74.8672 -45.0742 -162.5872 74.249 81.1767 -96.6475 -28.2781 153.8977 -168.295 13.8808 16.1719 -165.4632 -166.1261 12.2389 -171.3171 12.997 10.3184 -165.3674 -176.7384 3.7118 -0.7681 179.6821 175.3843 -2.5882 -0.3166 -178.289 0.9735 -179.2721 -179.4808 0.2736 1.2019 -179.0015 179.1517 -1.0518 -0.0825 179.8311 -179.8363 0.0774 -0.9987 179.0876 179.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:12,13,9,10,18,16,17,14,15,8,6,11,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:38SO1O1NNCC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442982 0.000000 1.449443 2.521032 0.000000 1.718756 2.543354 2.544637 0.000000 3.452467 4.219717 3.206218 4.845350 0.000000 1.775123 2.619357 2.618395 2.757885 2.553242 0.000000 2.699320 3.220868 3.082820 4.107043 1.441039 1.509973 0.000000 3.540419 3.537896 4.144575 4.970795 2.439107 2.460460 1.351945 0.000000 2.728636 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74091 1.22757 0.97466 1.00739 1.15490 0.37137 1.79821 1.80060 1.80046 0.20904 0.20694 0.20849 0.72726 0.76179 0.75080 0.46674 0.15350 0.40757 1.13253 0.85904 0.95762 1.02172 1.21090 1.01410 1.18904 0.44108 0.30704 0.41908 1.13251 0.85908 0.95242 1.03063 1.22529 1.02402 1.16926 0.46383 0.31225 0.41610 1.15935 0.83094 0.81852 0.78390 0.94641 0.92440 1.16791 0.21480 0.10525 0.39832 1.15937 0.83086 0.82700 0.79721 1.11115 0.90649 0.99430 0.27591 0.09403 0.19151 1.17413 0.81394 0.71079 0.85432 0.89630 0.96765 0.87499 0.13210 0.28452 0.15854 1.17439 0.81399 0.75480 0.31519 0.87835 0.84907 0.83701 -0.10256 -0.18138 0.16674 1.17430 0.81396 0.74753 0.52150 0.90345 0.93452 0.80226 0.05861 0.18285 0.29040 1.17425 0.81442 0.73171 0.68870 0.94689 0.82529 0.91323 0.22294 0.11343 0.16544 1.17426 0.81442 0.73174 0.68958 0.91474 0.83928 0.93094 0.20092 0.12726 0.17796 1.17434 0.81390 0.75808 0.39755 0.91036 0.87864 0.82730 -0.10375 -0.06204 0.03554 1.17427 0.81425 0.73152 0.72739 0.94642 0.95495 0.77853 0.21207 0.22060 0.10323 1.17427 0.81427 0.73252 0.71361 0.89055 0.85945 0.93555 0.18579 0.15969 0.19525 1.17436 0.81401 0.75193 0.54414 0.92631 0.87584 0.82620 0.09105 0.21381 0.19498 1.17436 0.81398 0.75400 0.53662 0.92269 0.87632 0.82544 0.03987 0.18841 0.23951 1.17438 0.81412 0.75508 0.51272 0.92143 0.87331 0.82783 0.01385 0.13972 0.20010 1.17438 0.81411 0.75556 0.50589 0.92628 0.87411 0.82253 0.03870 0.15975 0.16503 1.17438 0.81414 0.75497 0.52171 0.93821 0.86224 0.82159 0.14969 0.07010 0.14074 0.50106 0.22964 0.49965 0.19805 0.51584 0.25054 0.51594 0.27296 0.50399 0.21835 0.50806 0.25164 0.50427 0.22094 0.51583 0.27708 0.50792 0.24892 0.50928 0.23385 0.51184 0.22572 0.51550 0.26988 0.51293 0.25450 0.51785 0.27263 0.50740 0.23567 0.51919 0.22902 0.51595 0.21743 0.51996 0.25142 0.52007 0.25193 0.52024 0.24940 -1.8854 1.0478 4.2850 4.7973 -100.3846 -112.5721 -120.8747 0.3425 -17.6204 0.7550 10.8925 -1.2949 -9.5976 0.3425 -17.6204 0.7550 41.0261 -15.8020 10.2904 28.4475 -9.9961 36.5273 33.2220 -6.2110 6.4669 15.9243 -5820.1852 -1201.0644 -584.7317 130.2122 -163.3856 87.7208 -35.2205 22.1402 -33.2602 -1262.9630 -1246.9351 -304.7478 39.4267 -29.3985 26.9403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:6,12,13,18,16,17,14,15,8,7,11,5;9,10,4,2,3,1/E:(2,3)(5,6)(7,8);(1,2)(4,5)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;4.1,5.1,6.3/rA:38S3O1O1NNC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629213 0.000000 1.635489 2.838106 0.000000 1.916517 2.807239 2.805863 0.000000 3.598762 4.362053 3.388076 5.302513 0.000000 2.180330 3.065053 3.062733 3.479266 2.483798 0.000000 2.970803 3.494034 3.428905 4.662068 1.408540 1.469139 0.000000 3.746632 3.666796 4.461559 5.443633 2.486958 2.440139 1.403506 0.000000 2.824517 3.120457 4.116007 1.475312 6.139382 3.941964 5.216001 5.724262 0.000000 2.822410 4.115426 3.142780 1.475134 5.540795 3.896663 5.144983 6.175257 2.514072 0.000000 5.096482 4.856368 5.620519 6.859574 3.163597 3.848418 2.599812 1.458232 7.141877 7.596154 0.000000 4.142288 4.614741 3.589825 5.966813 1.482653 3.665466 2.492115 3.105238 6.908057 6.334984 3.362936 0.000000 3.916300 5.101199 3.379228 5.272624 1.476039 2.900761 2.498147 3.798680 6.274853 5.108095 4.568602 2.470845 0.000000 5.927259 5.320423 6.631239 7.610171 4.546317 4.885705 3.829518 2.477895 7.688756 8.521422 1.431937 4.601785 5.970463 0.000000 5.958025 5.964499 6.166190 7.768295 3.159216 4.590221 3.188041 2.554223 8.218364 8.321263 1.432346 3.183075 4.419530 2.450800 0.000000 7.280586 6.654477 7.871165 8.999328 5.563290 6.214182 5.059140 3.782983 9.092310 9.894365 2.475705 5.437929 6.971850 1.407281 2.830396 0.000000 7.307933 7.182542 7.489813 9.134410 4.503735 5.981229 4.590744 3.828547 9.542658 9.723197 2.468946 4.313781 5.702359 2.817361 1.408026 2.445367 0.000000 7.893532 7.488584 8.257026 9.693133 5.554197 6.685912 5.375969 4.318902 9.942740 10.444183 2.863824 5.325940 6.866581 2.446897 2.454957 1.416256 1.416556 0.000000 2.574343 3.840348 3.120577 3.468615 2.740011 1.097153 2.208791 3.391811 4.089047 3.447986 4.713184 4.046325 2.557720 5.852420 5.240022 7.132822 6.636165 7.477635 0.000000 2.604391 3.093758 3.869808 3.567257 3.435670 1.097356 2.181391 2.593832 3.595112 4.161113 4.006735 4.576253 3.950324 4.796965 4.963736 6.162612 6.287013 6.809779 1.839869 0.000000 3.635303 3.250571 4.700864 5.136232 3.413005 2.544396 2.111951 1.097336 5.153769 6.036133 2.160736 4.049612 4.608939 2.611722 3.477161 4.011605 4.615618 4.840482 3.602277 2.256725 0.000000 3.287137 3.738112 4.644030 2.184389 6.148254 3.759728 5.146265 5.648949 1.114338 2.782300 7.077693 7.114995 6.223532 7.647707 8.130898 9.047397 9.455090 9.875329 3.801521 3.235422 5.056356 0.000000 2.811772 2.503532 4.265954 2.106378 6.112662 3.982816 5.071899 5.331924 1.103368 3.430866 6.674569 6.757088 6.501137 7.052009 7.861016 8.435589 9.121237 9.385849 4.410492 3.524228 4.635209 1.815874 0.000000 3.757066 3.979645 4.859888 2.096002 7.172475 5.024016 6.301583 6.816895 1.106353 2.852360 8.225025 7.891434 7.228398 8.731370 9.310538 10.129295 10.631390 11.010799 5.089763 4.690186 6.225558 1.798441 1.786010 0.000000 2.815272 4.280785 2.535258 2.106695 5.081193 3.921111 4.962193 6.126750 3.432124 1.103431 7.477088 5.753388 4.495241 8.512090 8.052255 9.838947 9.446573 10.266703 3.389193 4.456643 6.173226 3.766150 4.199459 3.835364 0.000000 3.279241 4.619847 3.773906 2.184677 5.521932 3.702195 5.062763 6.109790 2.786752 1.114775 7.539910 6.533121 4.995834 8.499551 8.228142 9.867307 9.632756 10.385219 3.069344 3.864485 5.970120 2.589987 3.764269 3.223448 1.817608 0.000000 3.758312 4.871796 3.994321 2.096422 6.620926 4.983997 6.238142 7.234535 2.846767 1.106345 8.659198 7.351999 6.145288 9.539255 9.411260 10.920725 10.810201 11.508201 4.539453 5.173086 7.038233 3.206737 3.834465 2.742995 1.784852 1.797531 0.000000 3.818812 4.384097 2.902945 5.544082 2.130713 3.907630 3.055935 3.829476 6.640145 5.876058 4.290853 1.108812 2.682079 5.443010 4.262332 6.337331 5.368736 6.313247 4.190327 4.878122 4.622396 6.988064 6.541462 7.538412 5.186925 6.234743 6.816470 0.000000 4.284874 4.356242 4.012464 6.191458 2.132980 3.889461 2.600356 2.698491 6.981102 6.788579 2.709000 1.098802 3.416694 3.755985 2.740167 4.563328 3.782165 4.581678 4.521656 4.617079 3.575495 7.228801 6.657202 7.977728 6.325438 7.028032 7.798718 1.788829 0.000000 5.203860 5.720575 4.528117 6.985119 2.141589 4.570747 3.343485 3.878706 7.960034 7.235326 3.820718 1.106479 2.804573 5.059922 3.205595 5.665700 4.106881 5.271750 4.830815 5.490676 4.909197 8.123798 7.845197 8.942632 6.579809 7.383064 8.247286 1.804853 1.787612 0.000000 4.897561 6.032040 4.128055 6.261187 2.103530 3.983770 3.384658 4.547114 7.331740 6.022370 5.051914 2.596518 1.104299 6.472770 4.600090 7.314957 5.728983 7.004599 3.646752 5.022898 5.467679 7.309501 7.557943 8.260306 5.296629 5.942070 7.012107 2.811185 3.651723 2.484151 0.000000 4.292916 5.541279 4.052113 5.430512 2.134422 2.852224 2.737526 4.001177 6.282689 5.130513 4.825664 3.409523 1.104306 6.214626 4.696276 7.228533 5.971750 7.133223 2.263804 3.758515 4.723801 6.038845 6.598262 7.241393 4.660096 4.778593 6.169900 3.749819 4.246629 3.694699 1.779294 0.000000 3.366133 4.730588 2.546275 4.534036 2.155610 2.950979 2.939725 4.312186 5.696680 4.259830 5.262424 2.881258 1.110652 6.600727 5.295954 7.691823 6.610022 7.704314 2.480350 4.031183 4.970095 5.767294 6.016894 6.564134 3.521420 4.295493 5.243261 2.654739 3.814336 3.388852 1.794007 1.813075 0.000000 5.686347 4.854449 6.602007 7.231154 5.012551 4.850187 4.057866 2.667833 7.139867 8.269471 2.184142 5.148185 6.416262 1.097163 3.445108 2.171999 3.914504 3.439769 5.892776 4.567229 2.339158 7.122737 6.403441 8.137245 8.380807 8.278371 9.232434 5.854863 4.284929 5.773496 7.052612 6.637806 6.916247 0.000000 5.752731 6.049224 5.760192 7.531371 2.490469 4.309474 2.915523 2.794126 8.124745 7.905975 2.183955 2.646378 3.551403 3.443100 1.093793 3.924024 2.174234 3.445289 4.761959 4.872217 3.850514 8.018382 7.906120 9.212117 7.539650 7.779828 9.003270 3.753420 2.598823 2.495319 3.604064 3.828032 4.512795 4.350392 0.000000 8.001857 7.203567 8.686691 9.654680 6.583830 7.048557 5.987293 4.648522 9.631409 10.640927 3.464088 6.431595 8.008831 2.171311 3.926094 1.095712 3.440705 2.181826 8.013680 6.886089 4.682091 9.602115 8.889321 10.629722 10.649713 10.634726 11.634888 7.275426 5.499656 6.695147 8.385325 8.260229 8.687725 2.496953 5.019732 0.000000 8.051912 8.060997 8.072148 9.883045 4.943154 6.684125 5.277667 4.717479 10.381522 10.361725 3.457871 4.684925 5.965896 3.913372 2.169069 3.439030 1.096074 2.179311 7.218541 7.085609 5.587016 10.280059 10.025599 11.472998 10.003900 10.249309 11.455231 5.733298 4.327440 4.220007 5.795864 6.226764 6.931631 5.010485 2.498037 4.347709 0.000000 8.973946 8.534418 9.299616 10.780964 6.568259 7.776589 6.457872 5.414262 11.023057 11.535336 3.959391 6.260736 7.843449 3.440548 3.446615 2.184559 2.184978 1.095578 8.552518 7.894408 5.912197 10.955382 10.444928 12.086405 11.342755 11.476131 12.599413 7.235940 5.524827 6.094244 7.898087 8.109712 8.705237 4.345374 4.348951 2.517833 2.513827 0.000000 0.7811861 0.1791863 0.1587890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 57728 LenC2= 10211 LenP2D= 31799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.63D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 220 220 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.40793924922 -1163.41300968463 -0.005070435418 -1163.84779421498 -0.434784530343 -1163.95208893987 -0.104294724897 -1164.01400108898 -0.061912149109 -1164.01965100655 -0.005649917568 -1164.02040448841 -0.000753481858 -1164.02066365772 -0.000259169310 -1164.02066655640 -0.000002898681 -1164.02064675756 0.000019798839 -1164.02064680988 -0.000000052315 -1164.02064707408 -0.000000264203 -1164.02064724063 -0.000000166549 -1164.02064726246 -0.000000021832 -1164.02064726508 -0.000000002618 -1164.02064726520 -0.000000000119 -1164.02064726520 -0.000000000001 -1164.02064726523 -0.000000000027 -1164.02064727 18 1.160882142449e+03 -5.818330101356e+03 1.949195247364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41790265e-01 4.12235385e-01 1.68586222e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 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 1 1 1 -0.050630574 0.004912665 0.118701249 0.046176220 -0.163293339 -0.080885057 0.005997879 0.152771605 -0.095161792 -0.050480491 -0.004161578 0.024240057 -0.019220037 -0.001450726 -0.014579249 0.038731206 0.006375337 0.062816795 -0.001133302 0.015750350 0.013488855 0.009138216 -0.017926437 0.000825088 -0.000747395 -0.007632616 -0.012408475 -0.002344544 0.004826065 -0.013220014 -0.007946299 0.000142758 0.001320620 0.011021838 0.002515187 -0.000103965 0.008887471 0.003155966 0.002050229 -0.001590872 -0.005307884 -0.000515755 -0.000539154 0.007884845 0.005131018 0.005192192 -0.007216712 -0.006399483 0.003853777 0.007513039 0.005018169 0.010138553 -0.000494787 -0.002770308 -0.006299150 0.000525960 -0.010847360 -0.002391828 -0.000816636 -0.011767326 -0.006432050 -0.001333829 -0.003678586 0.002665790 0.001108645 0.007266561 0.000373601 0.003386605 0.001939429 0.000523267 0.003122234 -0.001137176 0.001115647 -0.002778088 0.002282732 0.002839014 0.000569856 0.007523153 0.001362657 -0.002901246 -0.000743669 -0.004130646 -0.000323540 0.001274548 -0.001026208 0.001105179 0.001452879 0.001279447 0.002711818 -0.000409648 0.001197708 0.000278004 0.000130858 -0.000258338 0.000792795 0.003342508 -0.001307087 -0.002072715 -0.001525545 -0.003581262 -0.003510145 -0.001789617 -0.001861529 0.001434853 0.001023916 0.002355652 -0.003512154 -0.003184393 0.003085617 0.003654383 0.002509176 0.005985012 0.000194283 -0.001210423 0.163293339 0.029076165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.10904795325 -1164.10906998720 -0.000022033952 -1164.10906660259 0.000003384612 -1164.10907030325 -0.000003700661 -1164.10907035416 -0.000000050904 -1164.10907039818 -0.000000044022 -1164.10907040274 -0.000000004562 -1164.10907040327 -0.000000000535 -1164.10907040331 -0.000000000033 -1164.10907040330 0.000000000007 -1164.10907040333 -0.000000000027 -1164.10907040 11 1.159186866553e+03 -5.674364518592e+03 1.878925591971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.259386 -18.750826 -18.749809 -14.032848 -14.022727 -9.959764 -9.948314 -9.931159 -9.929373 -9.924183 -9.922221 -9.916959 -9.912842 -9.909345 -9.908601 -9.908531 -9.907889 -9.905329 -7.851218 -5.871615 -5.869635 -5.867237 -0.948649 -0.867236 -0.860900 -0.837257 -0.780394 -0.736053 -0.695958 -0.676878 -0.659624 -0.654228 -0.636546 -0.608149 -0.603485 -0.549688 -0.545484 -0.535407 -0.491866 -0.474069 -0.455952 -0.443143 -0.437871 -0.423193 -0.421570 -0.414428 -0.410968 -0.397697 -0.391263 -0.387745 -0.374607 -0.371831 -0.368696 -0.364382 -0.362191 -0.353880 -0.350036 -0.345086 -0.343101 -0.338647 -0.326093 -0.308606 -0.298263 -0.285291 -0.245444 -0.236826 -0.228773 -0.227699 -0.224299 -0.212823 -0.200925 -0.166049 -0.116859 -0.053744 -0.038719 -0.031019 -0.016042 0.016575 0.028697 0.055322 0.073250 0.082420 0.094991 0.097440 0.100557 0.103298 0.110663 0.112739 0.123594 0.123969 0.131854 0.134661 0.138192 0.143873 0.159248 0.165586 0.167785 0.171827 0.172164 0.178488 0.179999 0.188505 0.199599 0.203268 0.212343 0.214426 0.215923 0.230227 0.244285 0.245494 0.253334 0.259978 0.266383 0.270775 0.277538 0.282782 0.286292 0.292524 0.306146 0.309361 0.318195 0.325510 0.338459 0.340384 0.344798 0.351281 0.358954 0.361840 0.368522 0.374374 0.377339 0.382366 0.391584 0.397826 0.413019 0.423307 0.432694 0.440720 0.453837 0.454536 0.472362 0.481537 0.487639 0.505454 0.534012 0.539560 0.549301 0.561282 0.566011 0.573862 0.586145 0.611747 0.617232 0.623505 0.635583 0.646927 0.667554 0.690022 0.694429 0.700898 0.733580 0.745384 0.753574 0.761064 0.798568 0.810976 0.835213 0.844812 0.879072 0.884837 0.905417 0.916213 0.923396 0.924721 0.932799 0.947046 0.964878 0.975854 0.979571 1.007967 1.030380 1.050145 1.054994 1.073853 1.077862 1.096335 1.099856 1.109559 1.125213 1.130842 1.140008 1.152767 1.176330 1.185692 1.195821 1.206880 1.228090 1.267691 1.303625 1.325933 1.367392 1.374671 1.414415 1.491793 1.539506 1.556764 5.108009 5.141328 5.193657 7.278061 22.301823 22.476608 22.497813 22.548197 22.552720 22.561711 22.569780 22.582511 22.616073 22.654553 22.686856 22.751400 22.775739 31.448063 31.540795 41.437264 41.454260 191.495430 121.097951 29.119259 29.119449 22.049093 22.048322 15.956953 15.954754 15.957601 15.957595 15.957286 15.955080 15.957342 15.953852 15.956019 15.955126 15.956128 15.954932 15.954339 18.405767 17.467161 17.474015 17.477364 2.576569 1.833464 2.828652 1.912381 1.495834 1.571343 1.564288 1.600141 1.462276 1.494913 1.937789 1.980210 1.548453 1.509058 1.664054 1.843261 1.402449 1.092619 1.534494 1.275091 1.237429 1.411742 1.259103 1.056260 1.280981 1.303728 1.461744 1.479009 1.400494 1.517976 1.357138 1.180286 1.675862 1.417156 1.244682 1.220670 1.223705 1.193686 1.104139 1.446043 1.369602 1.285810 1.969168 1.541762 1.222032 2.200792 2.336493 2.041350 1.685035 1.656829 2.212429 2.209591 1.380302 2.710534 2.572388 1.875874 2.497507 1.147695 1.440225 1.239454 1.270911 1.485937 1.237237 1.349363 1.266591 1.246730 1.195958 1.122876 1.217697 1.269991 1.133196 1.089228 1.285140 1.225342 1.272199 1.305703 1.043081 1.376250 1.463251 1.382383 1.291473 1.322089 1.382006 1.245293 1.365442 1.124097 1.415828 1.351549 1.469693 1.306832 1.421292 1.420814 1.395697 1.354725 1.414363 1.389036 1.510717 1.330786 1.416301 1.685855 2.254900 1.779983 1.489409 2.133095 2.313205 2.318517 1.704222 2.104357 1.670303 1.627320 1.770463 1.717288 2.030601 1.888950 2.242667 2.099789 1.832010 1.926409 2.244000 2.104156 2.014729 1.914368 2.300936 2.342629 2.284094 2.347606 2.796254 2.261704 2.054330 2.381004 2.872990 2.035626 2.276132 2.551535 2.359013 2.292326 2.467539 2.520139 2.459551 2.584420 2.544804 2.715074 2.541124 2.708315 2.413735 2.748649 2.777384 2.945101 2.884747 2.955694 2.970574 2.911253 3.010786 2.927731 2.937289 2.992230 2.942948 2.830921 2.859745 2.947570 2.847027 2.709508 2.681297 2.672689 2.632550 2.599543 2.585638 2.759617 2.725719 2.729853 2.613804 2.716019 2.602974 2.703961 2.645077 2.764847 3.374585 3.567165 2.966033 3.470340 3.839499 3.072709 4.314337 4.555055 13.865363 13.885960 13.800228 29.669124 57.409257 57.406674 57.389805 57.400697 57.395888 57.409960 57.396277 57.396443 57.396618 57.390964 57.398097 57.393981 57.378418 80.072890 80.070541 105.855396 105.854209 495.207014 1.159186866553D+03 PT5563.800S 2018-04-25T03:24:34.000+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 32 33 34 35 36 37 38 S O O N 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 H H H 1.231790 -0.552151 -0.585384 -0.349805 -0.187832 -0.867287 0.494412 -0.429371 -0.596318 -0.601086 0.370090 -0.663240 -0.660938 -0.412619 -0.371211 -0.232549 -0.236347 -0.247774 0.269294 0.302302 0.233615 0.211099 0.277658 0.240291 0.274794 0.207090 0.243155 0.256865 0.262434 0.214626 0.232573 0.209519 0.256938 0.251783 0.266613 0.228615 0.227995 0.230358 0.00000 -9.95976 -9.94831 -9.93116 -9.92937 -9.92418 -9.92222 -9.91696 -9.91284 -9.90934 -9.90860 -9.90853 -9.90789 -9.90533 -7.85122 -5.87162 -5.86964 -5.86724 -0.94865 -0.86724 -0.86090 -0.83726 -0.78039 -0.73605 -0.69596 -0.67688 -0.65962 -0.65423 -0.63655 -0.60815 -0.60348 -0.54969 -0.54548 -0.53541 -0.49187 -0.47407 -0.45595 -0.44314 -0.43787 -0.42319 -0.42157 -0.41443 -0.41097 -0.39770 -0.39126 -0.38774 -0.37461 -0.37183 -0.36870 -0.36438 -0.36219 -0.35388 -0.35004 -0.34509 -0.34310 -0.33865 -0.32609 -0.30861 -0.29826 -0.28529 -0.24544 -0.23683 -0.22877 -0.22770 -0.22430 -0.21282 -0.20092 -0.16605 -0.11686 -0.05374 -0.03872 -0.03102 -0.01604 0.01658 0.02870 0.05532 0.07325 0.08242 0.09499 0.09744 0.10056 0.10330 0.11066 0.11274 0.12359 0.12397 0.13185 0.13466 0.13819 0.14387 0.15925 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74116 1.22718 0.97973 1.00454 1.16417 0.59818 1.79468 1.79484 1.79868 0.21110 0.20847 0.20974 0.65151 0.68185 0.71031 0.52334 0.22994 0.48879 1.13286 0.85893 0.97782 1.02007 1.17750 0.94904 1.13392 0.48515 0.36712 0.46033 1.13284 0.85896 0.97430 1.02212 1.21166 0.89242 1.16054 0.51190 0.33676 0.48034 1.15978 0.83052 0.85642 0.82375 0.83663 0.90661 1.14798 0.24656 0.06135 0.38554 1.15916 0.83116 0.81163 0.73394 1.14390 0.93058 0.99611 0.32680 0.07769 0.17083 1.17452 0.81385 0.73841 0.81157 0.83327 0.95590 0.78948 0.14916 0.26120 0.21519 1.17440 0.81405 0.75948 0.31468 0.88241 0.84182 0.83811 -0.07875 -0.18335 0.14900 1.17436 0.81392 0.75028 0.57084 0.90045 0.92779 0.77941 0.02554 0.16456 0.27702 1.17427 0.81441 0.73442 0.69042 0.95522 0.80660 0.92345 0.23206 0.09081 0.18341 1.17427 0.81441 0.73449 0.68992 0.91200 0.86823 0.90472 0.19641 0.14323 0.16888 1.17438 0.81392 0.75780 0.41293 0.90584 0.91460 0.77731 -0.11217 -0.25438 0.18146 1.17427 0.81432 0.73242 0.72613 0.93998 0.95673 0.78417 0.20868 0.22178 0.10309 1.17426 0.81434 0.73256 0.71509 0.91264 0.85061 0.92352 0.19078 0.14929 0.19140 1.17440 0.81402 0.75352 0.55750 0.92659 0.91689 0.76117 0.10026 0.16123 0.23554 1.17438 0.81399 0.75281 0.56240 0.92022 0.93092 0.75924 0.02959 0.16787 0.23991 1.17441 0.81414 0.75404 0.53428 0.91718 0.92576 0.76387 0.01433 0.09973 0.23977 1.17441 0.81412 0.75495 0.52545 0.92295 0.92128 0.76154 0.03439 0.09537 0.23699 1.17442 0.81416 0.75590 0.53503 0.93551 0.90218 0.76049 0.14898 -0.01445 0.23314 0.50986 0.23097 0.50846 0.22661 0.51419 0.26596 0.50964 0.29361 0.50463 0.21764 0.50638 0.24640 0.50526 0.22164 0.50955 0.29473 0.50636 0.24500 0.50804 0.22785 0.51154 0.22247 0.51283 0.27449 0.51250 0.26088 0.51343 0.26498 0.50553 0.23653 0.51573 0.25119 0.51459 0.22025 0.51605 0.25598 0.51626 0.25746 0.51574 0.25429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N 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 H H H 0.981765 -0.562738 -0.581840 -0.255153 -0.181806 -0.742546 0.488160 -0.384170 -0.605071 -0.606573 0.428310 -0.661581 -0.654490 -0.401126 -0.351325 -0.237504 -0.241447 -0.245367 0.259167 0.264930 0.219856 0.196746 0.277735 0.247220 0.273100 0.195711 0.248645 0.264114 0.265988 0.212674 0.226620 0.221592 0.257934 0.233082 0.265165 0.227966 0.226279 0.229977 0.00000 9.89414125e-02 3.74641562e-01 2.02237301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2515 0.9522 5.1404 5.2339 -100.0932 -108.0062 -124.8633 2.5162 -20.1201 -0.0512 10.8943 2.9814 -13.8757 2.5162 -20.1201 -0.0512 64.4117 -27.5876 15.8417 46.2763 -30.9209 47.8420 29.5468 -4.1317 10.9784 5.4746 -6315.0684 -1404.5152 -528.9741 152.6152 -209.9272 98.4074 -18.3304 20.7843 -33.7699 -1365.4812 -1421.1437 -351.8257 26.2942 -29.6231 39.2643 0 -1164.1090704 5.447E-9 1.898E-5 8.0996822,2.2165693,-10.3162514,1.8707018,-14.9587705,-0.0380542 C01 [X(C13H20N2O2S1)] 0.0989414 0.3746416 2.022373 @ -0.000017184 -0.000062099 0.000012638 -0.000003763 -0.000009591 0.000021899 -0.000009519 0.000057174 -0.000014562 0.000048975 0.000012870 -0.000054603 -0.000020509 0.000057114 0.000042808 0.000028208 -0.000003493 0.000005477 -0.000004110 -0.000026997 -0.000005235 -0.000025288 0.000017047 0.000014787 -0.000022782 -0.000055058 0.000033451 -0.000022210 0.000041078 0.000050307 0.000027622 -0.000002735 -0.000013058 -0.000005891 0.000000276 -0.000031506 0.000042482 -0.000046227 -0.000017757 -0.000002861 -0.000002001 0.000000431 -0.000014741 -0.000006037 0.000000516 -0.000002559 0.000001291 0.000000979 0.000016868 -0.000013908 -0.000006285 -0.000008666 0.000011393 0.000004404 0.000000836 0.000003656 -0.000007514 -0.000001291 0.000001899 -0.000002147 0.000008235 0.000002316 0.000004198 0.000001779 0.000004715 -0.000014143 0.000006135 0.000009968 -0.000001008 0.000002150 0.000008977 0.000000415 0.000003455 -0.000008343 -0.000009324 0.000000504 -0.000001660 -0.000015580 0.000004434 -0.000008521 0.000001133 0.000001434 -0.000007517 0.000005186 0.000001733 -0.000004470 0.000001744 -0.000005194 -0.000008147 0.000008014 -0.000002995 0.000016694 -0.000001616 -0.000005947 0.000003086 -0.000010219 -0.000009200 0.000006993 0.000001487 0.000002077 0.000004764 0.000002422 -0.000005844 0.000003563 -0.000007650 0.000000783 0.000004077 0.000000536 -0.000004402 -0.000000543 -0.000000636 -0.000002753 -0.000001602 0.000000011 248.21629999999988 AuxInfo=1/0/N:6,12,13,18,16,17,14,15,8,7,11,5;9,10,4,2,3,1/E:(2,3)(5,6)(7,8);(1,2)(4,5)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;4.1,5.1,6.3/rA:38S3O1O1NNC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000282254 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:6,12,13,18,16,17,14,15,8,7,11,5;9,10,4,2,3,1/E:(2,3)(5,6)(7,8);(1,2)(4,5)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;4.1,5.1,6.3/rA:38S3O1O1NNC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3705.inp" -scrdir="/scratch/" chk=000282254-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 000282254 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 32 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000043 0.086338 0.027687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.1429952448 228 524 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:6,12,13,18,16,17,14,15,8,7,11,5;9,10,4,2,3,1/E:(2,3)(5,6)(7,8);(1,2)(4,5)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;4.1,5.1,6.3/rA:38S3O1O1NNC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629213 0.000000 1.635489 2.838106 0.000000 1.916517 2.807239 2.805862 0.000000 3.598761 4.362053 3.388076 5.302513 0.000000 2.180329 3.065052 3.062733 3.479265 2.483799 0.000000 2.970803 3.494034 3.428906 4.662068 1.408540 1.469140 0.000000 3.746632 3.666795 4.461560 5.443634 2.486959 2.440139 1.403506 0.000000 2.824517 3.120457 4.116007 1.475312 6.139382 3.941964 5.216001 5.724262 0.000000 2.822410 4.115426 3.142780 1.475134 5.540795 3.896663 5.144984 6.175257 2.514071 0.000000 5.096482 4.856368 5.620519 6.859574 3.163597 3.848418 2.599811 1.458232 7.141877 7.596154 0.000000 4.142288 4.614741 3.589826 5.966813 1.482653 3.665467 2.492115 3.105238 6.908058 6.334984 3.362936 0.000000 3.916300 5.101199 3.379229 5.272625 1.476039 2.900762 2.498147 3.798681 6.274854 5.108095 4.568602 2.470845 0.000000 5.927259 5.320423 6.631240 7.610171 4.546317 4.885705 3.829518 2.477895 7.688757 8.521422 1.431938 4.601786 5.970464 0.000000 5.958024 5.964499 6.166190 7.768294 3.159216 4.590221 3.188040 2.554223 8.218364 8.321263 1.432346 3.183075 4.419530 2.450800 0.000000 7.280585 6.654476 7.871164 8.999328 5.563290 6.214182 5.059139 3.782982 9.092310 9.894365 2.475705 5.437929 6.971850 1.407281 2.830396 0.000000 7.307932 7.182541 7.489813 9.134410 4.503735 5.981230 4.590743 3.828547 9.542658 9.723197 2.468946 4.313781 5.702358 2.817362 1.408026 2.445367 0.000000 7.893532 7.488583 8.257026 9.693133 5.554197 6.685912 5.375969 4.318902 9.942740 10.444183 2.863824 5.325940 6.866581 2.446897 2.454957 1.416256 1.416556 0.000000 2.574343 3.840347 3.120577 3.468615 2.740010 1.097153 2.208791 3.391811 4.089047 3.447987 4.713183 4.046325 2.557721 5.852420 5.240021 7.132822 6.636164 7.477635 0.000000 2.604390 3.093758 3.869808 3.567257 3.435670 1.097356 2.181391 2.593832 3.595112 4.161114 4.006735 4.576253 3.950325 4.796965 4.963735 6.162612 6.287013 6.809778 1.839870 0.000000 3.635302 3.250570 4.700864 5.136233 3.413005 2.544396 2.111952 1.097336 5.153769 6.036133 2.160736 4.049613 4.608939 2.611721 3.477160 4.011604 4.615618 4.840482 3.602277 2.256725 0.000000 3.287137 3.738113 4.644029 2.184389 6.148254 3.759728 5.146265 5.648949 1.114337 2.782299 7.077694 7.114995 6.223533 7.647707 8.130898 9.047397 9.455090 9.875329 3.801521 3.235422 5.056357 0.000000 2.811772 2.503532 4.265954 2.106379 6.112662 3.982816 5.071899 5.331924 1.103369 3.430867 6.674569 6.757089 6.501138 7.052009 7.861016 8.435589 9.121237 9.385849 4.410492 3.524228 4.635209 1.815874 0.000000 3.757066 3.979646 4.859888 2.096003 7.172475 5.024016 6.301585 6.816895 1.106354 2.852361 8.225026 7.891435 7.228399 8.731370 9.310538 10.129295 10.631390 11.010799 5.089764 4.690187 6.225559 1.798441 1.786011 0.000000 2.815272 4.280785 2.535258 2.106694 5.081193 3.921112 4.962194 6.126751 3.432123 1.103432 7.477088 5.753389 4.495242 8.512090 8.052255 9.838947 9.446573 10.266703 3.389193 4.456644 6.173227 3.766150 4.199459 3.835364 0.000000 3.279241 4.619847 3.773906 2.184677 5.521932 3.702194 5.062764 6.109791 2.786752 1.114775 7.539910 6.533122 4.995835 8.499552 8.228142 9.867307 9.632756 10.385219 3.069345 3.864485 5.970120 2.589986 3.764269 3.223448 1.817609 0.000000 3.758312 4.871796 3.994321 2.096422 6.620926 4.983996 6.238143 7.234535 2.846766 1.106345 8.659198 7.351999 6.145289 9.539255 9.411260 10.920724 10.810201 11.508201 4.539453 5.173086 7.038233 3.206737 3.834465 2.742995 1.784852 1.797531 0.000000 3.818812 4.384097 2.902945 5.544082 2.130713 3.907630 3.055935 3.829476 6.640146 5.876059 4.290852 1.108811 2.682078 5.443010 4.262331 6.337331 5.368735 6.313246 4.190326 4.878122 4.622395 6.988064 6.541463 7.538413 5.186925 6.234744 6.816470 0.000000 4.284874 4.356242 4.012464 6.191458 2.132979 3.889462 2.600355 2.698491 6.981102 6.788579 2.709000 1.098802 3.416694 3.755985 2.740166 4.563328 3.782165 4.581678 4.521655 4.617079 3.575495 7.228801 6.657202 7.977728 6.325438 7.028032 7.798718 1.788828 0.000000 5.203859 5.720574 4.528117 6.985118 2.141588 4.570747 3.343484 3.878706 7.960034 7.235326 3.820718 1.106479 2.804573 5.059922 3.205595 5.665700 4.106880 5.271750 4.830814 5.490676 4.909197 8.123798 7.845196 8.942632 6.579809 7.383064 8.247286 1.804852 1.787611 0.000000 4.897560 6.032039 4.128055 6.261186 2.103530 3.983770 3.384657 4.547114 7.331740 6.022370 5.051913 2.596518 1.104298 6.472770 4.600090 7.314956 5.728983 7.004598 3.646752 5.022898 5.467679 7.309501 7.557943 8.260307 5.296629 5.942071 7.012107 2.811185 3.651723 2.484151 0.000000 4.292915 5.541279 4.052114 5.430512 2.134423 2.852224 2.737527 4.001177 6.282689 5.130513 4.825664 3.409524 1.104307 6.214626 4.696276 7.228533 5.971749 7.133223 2.263803 3.758515 4.723802 6.038845 6.598263 7.241394 4.660097 4.778594 6.169901 3.749820 4.246629 3.694699 1.779294 0.000000 3.366133 4.730588 2.546276 4.534035 2.155610 2.950979 2.939724 4.312186 5.696679 4.259830 5.262423 2.881259 1.110652 6.600727 5.295954 7.691823 6.610022 7.704313 2.480348 4.031183 4.970095 5.767293 6.016894 6.564135 3.521420 4.295493 5.243261 2.654740 3.814336 3.388852 1.794007 1.813075 0.000000 5.686346 4.854448 6.602007 7.231154 5.012550 4.850187 4.057865 2.667832 7.139867 8.269471 2.184142 5.148185 6.416262 1.097163 3.445108 2.171998 3.914504 3.439769 5.892775 4.567228 2.339158 7.122737 6.403441 8.137245 8.380807 8.278371 9.232434 5.854862 4.284929 5.773495 7.052611 6.637805 6.916246 0.000000 5.752730 6.049224 5.760192 7.531371 2.490469 4.309475 2.915522 2.794126 8.124745 7.905975 2.183955 2.646378 3.551403 3.443101 1.093793 3.924024 2.174234 3.445290 4.761958 4.872217 3.850514 8.018383 7.906120 9.212117 7.539650 7.779828 9.003270 3.753419 2.598823 2.495318 3.604063 3.828032 4.512794 4.350392 0.000000 8.001857 7.203566 8.686691 9.654679 6.583830 7.048557 5.987292 4.648521 9.631408 10.640926 3.464088 6.431594 8.008830 2.171310 3.926093 1.095712 3.440705 2.181826 8.013680 6.886088 4.682090 9.602115 8.889320 10.629722 10.649713 10.634726 11.634888 7.275425 5.499656 6.695147 8.385324 8.260228 8.687724 2.496953 5.019731 0.000000 8.051912 8.060996 8.072149 9.883046 4.943154 6.684126 5.277667 4.717480 10.381522 10.361725 3.457871 4.684925 5.965896 3.913372 2.169069 3.439030 1.096074 2.179311 7.218541 7.085609 5.587016 10.280059 10.025599 11.472999 10.003900 10.249310 11.455232 5.733298 4.327440 4.220008 5.795864 6.226764 6.931631 5.010485 2.498037 4.347709 0.000000 8.973945 8.534417 9.299616 10.780964 6.568259 7.776589 6.457872 5.414261 11.023057 11.535337 3.959391 6.260736 7.843449 3.440548 3.446615 2.184558 2.184978 1.095578 8.552518 7.894407 5.912197 10.955382 10.444928 12.086405 11.342756 11.476131 12.599413 7.235939 5.524827 6.094244 7.898087 8.109712 8.705237 4.345373 4.348952 2.517832 2.513827 0.000000 C13H20N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:6,12,13,18,16,17,14,15,8,7,11,5;9,10,4,2,3,1/E:(2,3)(5,6)(7,8);(1,2)(4,5)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;4.1,5.1,6.3/rA:38S3O1O1NNC3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s4;s4;s8;s5;s5;s11;s11;s14;s15;s16s17;s6;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7811861 0.1791863 0.1587890 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= 57728 LenC2= 10211 LenP2D= 31799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.63D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.42537861330 -1163.62926802720 -0.203889413901 -1163.27482070304 0.354447324157 -1163.25699574316 0.017824959878 -1163.25704076250 -0.000045019340 -1163.17018881365 0.086851948854 -1161.39600487468 1.774183938969 -1161.63783039802 -0.241825523339 -1163.90527675660 -2.267446358585 -1162.94654280476 0.958733951840 -1164.01718142153 -1.070638616766 -1164.04906874759 -0.031887326059 -1164.10620921590 -0.057140468315 -1164.10792432265 -0.001715106750 -1164.10885142765 -0.000927104998 -1164.10904016694 -0.000188739288 -1164.10905262654 -0.000012459600 -1164.10905476910 -0.000002142563 -1164.10905492059 -0.000000151485 -1164.10905493664 -0.000000016051 -1164.10905494360 -0.000000006959 -1164.10905494521 -0.000000001615 -1164.10905494553 -0.000000000319 -1164.10905494555 -0.000000000017 -1164.10905494557 -0.000000000020 -1164.10905495 25 1.159186979896e+03 -5.674364665072e+03 1.878925634986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.11D+03 5.67D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.04D+03 5.36D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.53D+00 3.65D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.62D-03 5.41D-03. 70 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.56D-07 2.96D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.94D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.25D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.400 13.402 198.048 -6.233 -1.829 122.524 1170.965 97.020 461.996 34.841 -6.138 250.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2984.900S 2018-04-25T03:37:09.000+02:00 -88.25938 -18.75083 -18.74980 -14.03284 -14.02273 -9.95977 -9.94831 -9.93116 -9.92938 -9.92418 -9.92222 -9.91696 -9.91284 -9.90934 -9.90860 -9.90853 -9.90789 -9.90533 -7.85121 -5.87161 -5.86963 -5.86723 -0.94865 -0.86723 -0.86090 -0.83726 -0.78039 -0.73605 -0.69596 -0.67688 -0.65963 -0.65423 -0.63655 -0.60815 -0.60348 -0.54969 -0.54549 -0.53541 -0.49187 -0.47407 -0.45595 -0.44314 -0.43787 -0.42319 -0.42157 -0.41443 -0.41097 -0.39770 -0.39126 -0.38775 -0.37461 -0.37183 -0.36870 -0.36438 -0.36219 -0.35388 -0.35003 -0.34509 -0.34310 -0.33865 -0.32609 -0.30861 -0.29826 -0.28529 -0.24544 -0.23683 -0.22877 -0.22770 -0.22430 -0.21282 -0.20093 -0.16605 -0.11686 -0.05375 -0.03872 -0.03101 -0.01604 0.01657 0.02871 0.05533 0.07324 0.08242 0.09499 0.09744 0.10055 0.10330 0.11066 0.11273 0.12359 0.12398 0.13186 0.13466 0.13819 0.14386 0.15924 0.16559 0.16778 0.17183 0.17216 0.17849 0.18000 0.18850 0.19959 0.20326 0.21235 0.21442 0.21592 0.23022 0.24429 0.24549 0.25333 0.25997 0.26638 0.27076 0.27753 0.28277 0.28629 0.29252 0.30614 0.30936 0.31820 0.32551 0.33847 0.34038 0.34478 0.35128 0.35895 0.36184 0.36851 0.37438 0.37732 0.38237 0.39158 0.39784 0.41302 0.42331 0.43270 0.44071 0.45382 0.45453 0.47237 0.48152 0.48763 0.50548 0.53400 0.53956 0.54931 0.56131 0.56603 0.57386 0.58616 0.61175 0.61724 0.62349 0.63560 0.64693 0.66756 0.69003 0.69444 0.70091 0.73357 0.74540 0.75358 0.76106 0.79857 0.81097 0.83521 0.84480 0.87909 0.88483 0.90542 0.91622 0.92340 0.92473 0.93279 0.94705 0.96487 0.97585 0.97956 1.00796 1.03037 1.05015 1.05500 1.07385 1.07787 1.09633 1.09986 1.10955 1.12521 1.13084 1.14000 1.15277 1.17632 1.18570 1.19582 1.20687 1.22808 1.26768 1.30362 1.32593 1.36738 1.37467 1.41440 1.49181 1.53950 1.55677 5.10801 5.14134 5.19367 7.27807 22.30182 22.47661 22.49781 22.54820 22.55272 22.56171 22.56978 22.58251 22.61607 22.65455 22.68685 22.75140 22.77574 31.44807 31.54079 41.43727 41.45426 191.49544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N 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 H H H 0.981828 -0.562806 -0.581819 -0.255194 -0.181673 -0.742595 0.488144 -0.384171 -0.605008 -0.606549 0.428286 -0.661641 -0.654559 -0.401220 -0.351274 -0.237490 -0.241454 -0.245348 0.259175 0.264903 0.219854 0.196739 0.277718 0.247219 0.273104 0.195693 0.248629 0.264113 0.266010 0.212682 0.226630 0.221604 0.257933 0.233116 0.265191 0.227966 0.226294 0.229971 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 S O O N N C C C C C C C C C C C C C 0.981828 -0.562806 -0.581819 -0.255194 -0.181673 -0.218517 0.488144 -0.164317 0.116668 0.110877 0.428286 0.081164 0.051608 -0.168105 -0.086083 -0.009524 -0.015160 -0.015377 0.00000 -6.18959066e-02 4.99853753e-01 -1.99665597e+00 4.57400062e+02 1.34022766e+01 1.98048225e+02 -6.23333085e+00 -1.82882632e+00 1.22523757e+02 -7.7543 -5.7976 -0.0021 -0.0017 -0.0009 6.0014 10.1218 27.6656 39.5274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8506 27.4499 39.4943 47.8735 54.1417 71.9618 94.7819 110.1132 126.3643 150.0163 162.2338 172.6180 196.6397 205.5217 218.0875 226.6352 234.9042 253.5652 280.1018 283.5058 304.0486 328.0355 357.6994 363.3441 376.6326 408.2007 416.0954 424.1100 466.6073 504.7602 534.0508 612.7627 631.3809 671.0861 696.2034 726.0147 759.1557 802.8625 809.5698 833.1150 857.4075 859.2804 865.1371 927.7990 941.5587 980.8223 982.9443 990.4241 997.2447 1020.8759 1025.2545 1051.5027 1061.3647 1074.9637 1085.3913 1090.4340 1095.5066 1102.9297 1133.4610 1171.4107 1179.7309 1182.5873 1190.4693 1208.3952 1209.0336 1258.5783 1283.0557 1332.3946 1379.1994 1405.1636 1410.5169 1416.1400 1423.4541 1433.1783 1441.3279 1457.6546 1458.9863 1461.2299 1472.0959 1473.8413 1474.3859 1477.4403 1477.6775 1486.7146 1509.3918 1565.4093 1579.9305 1603.2353 2901.9481 2906.0933 2941.6307 2961.1719 3024.1983 3025.3749 3038.3549 3042.7512 3080.1564 3086.3411 3087.6336 3089.6115 3119.7628 3122.2130 3127.8189 3130.4962 3142.1899 3158.7627 3169.4874 3186.5028 4.7574 4.2679 3.3230 3.4367 4.1116 4.4491 3.7522 4.7176 1.5221 4.7820 2.6053 2.5782 5.1401 4.9980 1.0497 1.3714 1.4831 1.9251 3.2672 3.4580 3.4503 3.3051 3.5815 3.9753 2.7232 2.8791 2.6879 8.1036 5.3105 2.9269 3.9862 6.2807 4.1911 5.7532 1.7994 3.8985 1.6476 10.3908 2.1568 1.5246 1.3353 4.1624 2.7354 1.4736 6.0525 2.1691 1.9329 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