Gaussian 09 GINC-KIMIK2029 CBGUSER 000210813 EM64L-G09RevD.01 20-Nov-2017 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 258.23429999999985 0 1 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9748.inp" -scrdir="/scratch/" chk=000210813.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 000210813 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 14 14 14 12 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 14.0030740 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 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 2 2 2 0 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 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 15 15 16 17 18 18 18 16 19 14 6 14 22 17 19 19 35 36 7 8 10 12 11 13 10 11 15 20 21 23 24 25 26 27 28 16 29 30 31 17 18 32 33 34 1.7345 1.7915 1.2227 1.4437 1.4042 1.0186 1.409 1.3383 1.3688 1.0083 1.0144 1.414 1.415 1.4021 1.4908 1.3987 1.4955 1.3999 1.4026 1.495 1.0878 1.0871 1.0984 1.1093 1.0954 1.1005 1.0983 1.0986 1.4646 1.0977 1.0979 1.1006 1.3838 1.4766 1.1099 1.1019 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 14 17 19 19 35 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 7 7 7 23 23 24 8 8 8 26 26 27 2 2 3 9 9 9 29 29 30 1 1 14 4 4 16 17 17 17 32 32 33 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 14 22 22 19 35 36 36 7 8 8 10 12 12 11 13 13 11 15 15 9 20 20 9 21 21 23 24 25 24 25 25 26 27 28 27 28 28 3 16 16 29 30 31 30 31 31 14 17 17 16 18 18 32 33 34 33 34 34 4 5 5 89.712 122.9216 114.6835 120.9181 111.5417 119.7666 118.2932 115.7379 120.6286 118.9494 120.3963 118.9409 121.3825 119.6744 119.3607 120.957 119.6817 119.6979 120.2116 120.0851 120.9724 119.2956 119.7312 120.6206 119.6713 119.7046 112.0087 109.7226 113.1406 106.5836 107.696 107.3758 111.4547 111.515 112.2742 107.8362 106.5774 106.8944 122.0262 123.1664 114.7996 112.3808 112.3207 110.4259 107.0786 107.2115 107.1327 122.5763 110.7813 126.5865 115.0953 118.3772 126.527 111.3424 111.9867 111.3223 107.8365 107.4549 106.649 112.8576 120.9843 126.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 14 14 22 22 6 6 22 22 19 19 17 17 35 35 36 36 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 10 10 10 6 6 13 13 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 2 2 3 3 1 1 14 14 4 4 4 16 16 16 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 17 17 16 16 19 19 6 6 6 6 14 14 14 14 17 17 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 17 4 5 7 8 7 8 2 16 2 16 16 18 1 5 1 4 1 4 10 12 10 12 11 13 11 13 9 20 9 20 23 24 25 23 24 25 9 21 9 21 26 27 28 26 27 28 7 20 7 20 8 21 8 21 29 30 31 29 30 31 1 17 1 17 4 18 4 18 32 33 34 32 33 34 -178.4412 -0.9972 0.9651 -175.3319 -63.5698 118.268 130.206 -47.9562 2.9769 -178.0164 168.369 -12.6243 -0.1348 -179.8967 -0.6497 175.4239 -21.7464 162.4745 -172.9101 11.3107 -177.4276 3.1041 0.7079 -178.7604 176.8909 -2.8194 -1.2757 179.0141 0.1137 -179.5615 179.5912 -0.084 -48.8593 69.3008 -170.8169 131.6762 -110.1636 9.7187 1.0289 -179.6486 -179.2571 0.0654 -49.3033 71.2723 -168.7915 130.9874 -108.437 11.4992 -0.361 179.3128 -179.5112 0.1626 -0.2198 -179.5421 178.9315 -0.3908 -150.6824 -29.8593 89.6593 30.1708 150.9939 -89.4875 152.6483 -24.3751 -26.3456 156.6309 0.8689 -179.3917 178.1864 -2.0742 -161.4983 -40.6739 78.6194 18.77 139.5944 -101.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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= 10093 LenP2D= 31811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00369 0.00597 0.00833 0.00915 0.01233 0.01312 0.01486 0.01510 0.01559 0.01580 0.01618 0.01693 0.01708 0.01850 0.01910 0.02015 0.02035 0.02073 0.02076 0.02084 0.02113 0.02999 0.03460 0.05347 0.07093 0.07145 0.07202 0.07223 0.07254 0.07270 0.07393 0.07729 0.13702 0.15794 0.15861 0.15971 0.15990 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16045 0.16108 0.16187 0.20703 0.22910 0.23491 0.23686 0.24486 0.24929 0.24980 0.24996 0.24999 0.25010 0.25151 0.25240 0.25333 0.25362 0.27393 0.29244 0.32691 0.32703 0.32883 0.33181 0.33418 0.33456 0.33579 0.33626 0.33730 0.33847 0.33870 0.33901 0.33928 0.34149 0.34412 0.34968 0.35072 0.35175 0.36044 0.37028 0.39155 0.40997 0.42886 0.43288 0.44487 0.44584 0.45037 0.45272 0.45411 0.46144 0.47117 0.49354 0.50757 0.51866 0.55805 0.88268 RFO step: Lambda=-9.81507402D-08. 1 2 3 0.00186567 0.00000151 0.00000000 0.00000139 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.48911 3.48258 2.40660 2.71591 2.65149 1.93564 2.65235 2.50465 2.59244 1.91882 1.92410 2.69258 2.69577 2.67630 2.86084 2.66978 2.87093 2.67349 2.67628 2.87066 2.07405 2.07363 2.09008 2.08889 2.08508 2.08970 2.09668 2.08397 2.79780 2.08698 2.08726 2.09316 2.64269 2.84313 2.07569 2.08968 2.08805 1.51038 2.19129 2.03011 2.04140 1.96885 2.13353 2.05698 2.09260 2.11487 2.05701 2.11027 2.06045 2.12825 2.09429 2.07438 2.10623 2.10254 2.06006 2.11183 2.11124 2.13675 2.06523 2.08112 2.12406 2.07519 2.08385 1.94494 1.92788 1.93561 1.85943 1.89294 1.90082 1.94317 1.96066 1.93366 1.86980 1.88635 1.86641 2.13305 2.13669 2.01339 1.94727 1.94653 1.93797 1.88556 1.87241 1.87052 2.12270 1.91876 2.24171 2.02306 2.05249 2.20756 1.93649 1.91297 1.91403 1.90030 1.92955 1.86919 2.00352 2.10405 2.17552 3.11866 -0.01704 0.01526 -3.14044 -1.00951 2.18069 2.35518 -0.73779 -0.03390 3.11782 2.88330 -0.24817 -0.00538 -3.13489 -0.00911 -3.13593 0.01521 3.14124 -3.11262 0.01340 -3.11748 0.00271 -0.02598 3.09420 3.10637 -0.04453 0.01326 -3.13764 0.01413 -3.14153 -3.10648 0.02104 -0.73430 1.32904 -2.84499 2.38548 -1.83437 0.27479 0.01229 3.13909 -3.12001 0.00679 -0.89563 1.20153 -2.99544 2.23650 -1.94952 0.13669 0.01024 -3.11716 -3.11912 0.03666 -0.02376 3.13270 3.10561 -0.02112 -2.67191 -0.56148 1.52346 0.48227 2.59270 -1.60555 2.88719 -0.26147 -0.26454 2.86998 0.01679 -3.13813 -3.11840 0.00987 3.08635 -1.09759 0.94974 -0.04172 2.05753 -2.17833 -0.00004 -0.00007 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00009 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00022 -0.00004 -0.00006 0.00017 0.00001 -0.00007 0.00008 0.00004 0.00008 0.00003 0.00004 0.00007 0.00004 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00001 0.00002 0.00001 0.00005 0.00003 0.00001 0.00002 0.00005 0.00003 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0.00026 0.00002 -0.00003 0.00005 0.00000 -0.00008 -0.00007 -0.00010 -0.00009 -0.00071 -0.00072 -0.00074 -0.00068 -0.00069 -0.00071 0.00166 0.00215 0.00159 0.00208 -0.00009 0.00003 -0.00053 -0.00041 -0.00074 -0.00066 -0.00056 -0.00086 -0.00078 -0.00068 -0.00009 -0.00023 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00011 0.00004 -0.00006 0.00001 0.00001 0.00009 -0.00003 0.00006 -0.00009 -0.00001 0.00009 -0.00019 0.00008 -0.00009 0.00010 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00008 -0.00003 0.00003 0.00004 0.00009 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00001 -0.00012 0.00013 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00009 -0.00007 -0.00003 -0.00001 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-0.00011 0.00002 -0.00004 0.00003 0.00002 0.00009 -0.00220 -0.00220 -0.00223 -0.00226 -0.00226 -0.00230 0.00227 0.00245 0.00247 0.00265 -0.00063 -0.00028 -0.00079 -0.00044 -0.00066 -0.00049 -0.00058 -0.00102 -0.00085 -0.00094 3.48900 3.48213 2.40658 2.71584 2.65169 1.93564 2.65230 2.50474 2.59245 1.91886 1.92411 2.69258 2.69587 2.67633 2.86085 2.66979 2.87096 2.67353 2.67630 2.87066 2.07408 2.07366 2.09012 2.08888 2.08511 2.08972 2.09673 2.08400 2.79785 2.08699 2.08730 2.09318 2.64294 2.84310 2.07564 2.08969 2.08809 1.51051 2.19135 2.02993 2.04138 1.96881 2.13363 2.05696 2.09252 2.11488 2.05704 2.11023 2.06044 2.12827 2.09427 2.07440 2.10625 2.10249 2.06000 2.11184 2.11129 2.13682 2.06516 2.08112 2.12408 2.07518 2.08384 1.94490 1.92798 1.93557 1.85936 1.89294 1.90087 1.94323 1.96072 1.93362 1.86983 1.88631 1.86633 2.13286 2.13695 2.01332 1.94727 1.94653 1.93800 1.88556 1.87242 1.87048 2.12280 1.91864 2.24173 2.02304 2.05241 2.20767 1.93652 1.91303 1.91398 1.90039 1.92950 1.86911 2.00357 2.10419 2.17533 3.11916 -0.01668 0.01524 -3.14055 -1.00934 2.18096 2.35610 -0.73679 -0.03370 3.11781 2.88274 -0.24893 -0.00476 -3.13458 -0.00942 -3.13616 0.01361 3.13955 -3.11396 0.01198 -3.11754 0.00246 -0.02614 3.09387 3.10636 -0.04466 0.01333 -3.13768 0.01428 -3.14151 -3.10616 0.02124 -0.73467 1.32862 -2.84530 2.38492 -1.83497 0.27429 0.01232 3.13905 -3.11987 0.00686 -0.89507 1.20221 -2.99485 2.23695 -1.94896 0.13717 0.01020 -3.11707 -3.11923 0.03668 -0.02380 3.13273 3.10563 -0.02103 -2.67411 -0.56368 1.52122 0.48001 2.59044 -1.60785 2.88946 -0.25902 -0.26207 2.87263 0.01616 -3.13840 -3.11918 0.00943 3.08569 -1.09808 0.94916 -0.04274 2.05668 -2.17927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.008852 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.544623e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 15 15 16 17 18 18 18 16 19 14 6 14 22 17 19 19 35 36 7 8 10 12 11 13 10 11 15 20 21 23 24 25 26 27 28 16 29 30 31 17 18 32 33 34 1.8464 1.8429 1.2735 1.4372 1.4031 1.0243 1.4036 1.3254 1.3719 1.0154 1.0182 1.4248 1.4265 1.4162 1.5139 1.4128 1.5192 1.4148 1.4162 1.5191 1.0975 1.0973 1.106 1.1054 1.1034 1.1058 1.1095 1.1028 1.4805 1.1044 1.1045 1.1077 1.3984 1.5045 1.0984 1.1058 1.105 -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 = 0.0001|-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 16 6 6 14 17 19 19 35 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 7 7 7 23 23 24 8 8 8 26 26 27 2 2 3 9 9 9 29 29 30 1 1 14 4 4 16 17 17 17 32 32 33 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 14 22 22 19 35 36 36 7 8 8 10 12 12 11 13 13 11 15 15 9 20 20 9 21 21 23 24 25 24 25 25 26 27 28 27 28 28 3 16 16 29 30 31 30 31 31 14 17 17 16 18 18 32 33 34 33 34 34 4 5 5 86.5386 125.5514 116.3167 116.9638 112.8069 122.2422 117.8561 119.897 121.173 117.8578 120.9095 118.055 121.9398 119.9938 118.8531 120.6781 120.4666 118.0325 120.9988 120.9649 122.427 118.3288 119.2394 121.6996 118.8994 119.3957 111.4369 110.4592 110.9025 106.5373 108.4574 108.909 111.3354 112.3374 110.7903 107.1319 108.0797 106.9375 122.215 122.4234 115.359 111.5706 111.528 111.0374 108.0348 107.2809 107.1729 121.622 109.9367 128.4403 115.9131 117.599 126.4838 110.9529 109.6053 109.6657 108.8791 110.555 107.0965 114.793 120.5533 124.6482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 14 14 22 22 6 6 22 22 19 19 17 17 35 35 36 36 3 3 8 8 3 3 7 7 6 6 12 12 6 6 6 10 10 10 6 6 13 13 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 2 2 3 3 1 1 14 14 4 4 4 16 16 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 17 16 16 19 19 6 6 6 6 14 14 14 14 17 17 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 14 17 4 5 7 8 7 8 2 16 2 16 16 18 1 5 1 4 1 4 10 12 10 12 11 13 11 13 9 20 9 20 23 24 25 23 24 25 9 21 9 21 26 27 28 26 27 28 7 20 7 20 8 21 8 21 29 30 31 29 30 31 1 17 1 17 4 18 4 18 32 33 34 32 33 178.6861 -0.9763 0.8745 -179.9337 -57.8409 124.9445 134.942 -42.2725 -1.9421 178.6377 165.2011 -14.2191 -0.3084 -179.6158 -0.5219 -179.6758 0.8715 179.9796 -178.3401 0.768 -178.6182 0.155 -1.4886 177.2846 177.9821 -2.5513 0.7598 -179.7735 0.8098 -179.9963 -177.9881 1.2058 -42.0721 76.1483 -163.0057 136.6778 -105.1018 15.7442 0.7044 179.8566 -178.7634 0.3888 -51.3161 68.8424 -171.626 128.1419 -111.6995 7.832 0.587 -178.5999 -178.7125 2.1007 -1.3614 179.4904 177.9383 -1.2099 -153.0892 -32.1703 87.2877 27.6319 148.5508 -91.9911 165.424 -14.9812 -15.1572 164.4376 0.962 -179.8014 -178.671 0.5656 176.8347 -62.8871 54.416 -2.3904 117.8877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.23429999999985 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.905142 0.000000 3.057296 2.299491 0.000000 2.619745 4.356484 4.736833 0.000000 2.758233 6.154671 5.745766 2.412531 0.000000 4.472911 2.843231 1.443690 6.124007 7.183113 0.000000 5.259845 3.150537 2.482715 6.882402 7.991811 1.414044 0.000000 5.358574 3.898679 2.462548 6.961597 7.962308 1.415017 2.454916 0.000000 7.247054 5.098146 4.249894 8.891083 9.974587 2.807078 2.438434 2.433509 0.000000 6.622959 4.342199 3.753996 8.250668 9.366854 2.425783 1.402148 2.808570 1.399886 0.000000 6.697799 4.909903 3.740997 8.316046 9.338943 2.428853 2.816399 1.398672 1.402583 2.423306 0.000000 5.025662 2.983618 2.926863 6.522403 7.637600 2.533314 1.490831 3.829168 3.796199 2.501670 4.307052 0.000000 5.224352 4.444574 2.883825 6.682845 7.560820 2.532937 3.829984 1.495476 3.797916 4.303931 2.502849 5.065829 0.000000 2.808760 1.222675 1.404201 3.762710 5.245530 2.501917 3.187799 3.559119 5.176871 4.515219 4.783315 3.158071 3.884578 0.000000 8.734274 6.473934 5.744875 10.372074 11.465307 4.302059 3.805158 3.800085 1.495014 2.510173 2.510891 5.009931 5.011970 6.644333 0.000000 1.734492 2.366297 2.417053 2.356674 3.824925 3.783451 4.541922 4.729158 6.552499 5.906315 6.050036 4.334748 4.720221 1.464614 8.036861 0.000000 2.574176 2.993625 3.707387 1.408999 3.593818 4.995323 5.713197 5.862960 7.688594 7.047070 7.168962 5.417351 5.728859 2.544763 9.148615 1.383759 0.000000 4.021022 3.024827 4.456482 2.478531 4.873010 5.506138 6.116923 6.301936 7.959378 7.339996 7.496765 5.835789 6.222036 3.135884 9.343348 2.554854 1.476564 0.000000 1.791482 4.799387 4.580244 1.338299 1.368809 6.022316 6.813329 6.859181 8.828711 8.197056 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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 0.74102 1.22737 0.97754 1.00689 1.08324 0.83863 1.79212 1.80374 1.80198 0.21101 0.20958 0.20973 0.62938 0.77353 0.75241 0.36498 0.70111 0.62774 1.13242 0.85925 0.96788 0.84833 1.29603 1.04601 1.07613 0.40484 0.36644 0.22674 1.15915 0.83107 0.81765 0.77573 0.95891 1.17309 0.98389 0.15338 0.50136 0.15771 1.15974 0.83038 0.88288 0.73751 1.06919 0.93734 0.92488 0.24223 0.17718 0.09515 1.15906 0.83134 0.82452 0.71890 0.97222 1.08745 1.09727 0.17669 0.32194 0.34914 1.17431 0.81387 0.75098 0.39628 0.79497 0.89295 0.90462 -0.04077 0.07384 0.10300 1.17438 0.81383 0.76176 0.35426 0.92737 0.82785 0.83692 -0.12007 0.00348 0.00926 1.17435 0.81388 0.75792 0.35096 0.93035 0.83055 0.84096 -0.13660 -0.01023 0.05528 1.17438 0.81399 0.76059 0.34664 0.90878 0.84408 0.84299 -0.13117 -0.03883 -0.04302 1.17433 0.81395 0.74834 0.56208 0.91972 0.86184 0.85985 0.20028 0.25061 0.24922 1.17433 0.81395 0.74768 0.56244 0.91961 0.86239 0.86117 0.19555 0.25816 0.24156 1.17414 0.81425 0.72116 0.73741 0.93111 0.91036 0.91520 0.22795 0.20373 0.22452 1.17415 0.81428 0.72249 0.72417 0.93385 0.90843 0.90829 0.26082 0.20959 0.19858 1.17443 0.81391 0.78883 0.19817 0.90209 0.77151 0.85585 0.08206 0.13728 0.03303 1.17416 0.81429 0.72459 0.72232 0.88551 0.93274 0.93233 0.15555 0.24627 0.24442 1.17421 0.81385 0.73389 0.69753 0.93546 0.87656 0.85937 0.10988 0.17217 0.13282 1.17445 0.81398 0.77420 0.28359 0.83833 0.84847 0.86662 0.05735 0.03371 -0.04457 1.17412 0.81431 0.72281 0.71681 0.96525 0.90122 0.89394 0.23915 0.18320 0.18042 1.17445 0.81418 0.77825 0.40529 0.84808 0.85056 0.85394 0.14031 0.20219 0.13342 0.52071 0.23307 0.52126 0.23405 0.49647 0.19915 0.51099 0.26580 0.50036 0.21090 0.51616 0.25976 0.50938 0.24419 0.51307 0.25992 0.51348 0.24905 0.51360 0.26299 0.51329 0.26143 0.50981 0.25359 0.49849 0.21284 0.50694 0.25261 0.50764 0.25608 0.49729 0.18312 0.48939 0.17655 1.5836 1.7967 3.8717 4.5526 -94.5385 -114.9689 -116.9452 12.1063 10.4140 0.6981 14.2790 -6.1514 -8.1276 12.1063 10.4140 0.6981 42.4306 -23.5672 -30.0990 0.3519 59.0514 45.1293 -0.4633 0.7598 -7.6433 43.6170 -6558.4594 -829.0929 -1097.9285 362.9718 350.6749 -77.2436 31.8905 -90.5100 41.1579 -1337.5788 -1371.1857 -291.1539 119.5827 9.8235 19.0435 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 0 258.23429999999985 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.087146 0.000000 3.087226 2.344297 0.000000 2.683567 4.420281 4.776605 0.000000 2.801545 6.267250 5.814780 2.388767 0.000000 4.480182 2.919344 1.437198 6.176163 7.238483 0.000000 5.347341 3.198514 2.493131 6.918219 8.085109 1.424849 0.000000 5.274361 4.024428 2.452878 7.047478 7.971387 1.426543 2.480616 0.000000 7.277946 5.217126 4.282115 8.995588 10.059104 2.845751 2.481136 2.470704 0.000000 6.696492 4.410050 3.766096 8.308028 9.461079 2.435993 1.416238 2.824026 1.414751 0.000000 6.637949 5.037068 3.743799 8.415468 9.364040 2.444608 2.840313 1.412784 1.416226 2.427034 0.000000 5.214793 3.018898 2.970181 6.539774 7.777924 2.569897 1.513893 3.878488 3.856075 2.537959 4.353344 0.000000 5.035871 4.588153 2.874044 6.777343 7.503913 2.560196 3.873283 1.519230 3.858808 4.343211 2.545696 5.129192 0.000000 2.909901 1.273520 1.403107 3.803136 5.316813 2.525711 3.201758 3.614866 5.248619 4.547253 4.846077 3.176930 3.950161 0.000000 8.788253 6.608119 5.801006 10.502369 11.573066 4.364513 3.870143 3.862089 1.519087 2.553985 2.554827 5.088555 5.097871 6.737957 0.000000 1.846357 2.415724 2.437230 2.375114 3.878903 3.812898 4.564348 4.780801 6.628306 5.945366 6.112338 4.357210 4.774053 1.480533 8.136305 0.000000 2.669373 3.046009 3.767072 1.403561 3.589898 5.079504 5.752342 6.016462 7.831740 7.117301 7.331606 5.402574 5.922022 2.592689 9.317095 1.398450 0.000000 4.149319 3.054031 4.569952 2.488006 4.868700 5.667729 6.178451 6.603425 8.198821 7.451615 7.806573 5.768795 6.618928 3.213888 9.609636 2.592547 1.504522 0.000000 1.842899 4.902315 4.621327 1.325405 1.371861 6.057582 6.880975 6.863037 8.900717 8.269376 8.254208 6.579671 6.508310 3.989638 10.419732 2.528722 2.273516 3.655579 0.000000 7.462581 5.003040 4.651532 8.989367 10.188831 3.426583 2.164606 3.921508 2.173252 1.097539 3.423349 2.715972 5.440716 5.284627 2.755137 6.669033 7.782045 8.029857 8.993738 0.000000 7.368933 5.961143 4.617967 9.162725 10.027187 3.436476 3.937620 2.167599 2.176093 3.424044 1.097320 5.450551 2.735730 5.735480 2.758380 6.930320 8.125106 8.604370 8.967499 4.333441 0.000000 2.588728 3.221951 1.024299 4.668602 5.321609 2.102380 3.289582 2.694956 4.801635 4.464788 4.056705 3.815990 2.664406 2.078756 6.299847 2.552182 3.908133 4.950584 4.264785 5.396490 4.787301 0.000000 4.421377 3.153433 2.746144 5.918363 6.932704 2.795158 2.176939 4.166708 4.571622 3.361271 4.863636 1.106022 5.224029 2.951160 5.878112 3.841083 4.936496 5.535895 5.814781 3.632532 5.938910 3.408993 0.000000 5.287954 2.354483 3.172602 6.154703 7.684051 2.996501 2.164170 4.318284 4.436026 3.168915 4.875284 1.105391 5.468017 2.909886 5.650030 4.092114 4.920429 5.031248 6.413537 3.315929 5.955446 4.129901 1.772333 0.000000 6.179616 4.032318 4.027662 7.516718 8.697421 3.462807 2.168235 4.633283 4.046154 2.640886 4.838136 1.103379 5.992259 4.272026 5.033847 5.405446 6.408571 6.720242 7.541385 2.369432 5.912918 4.820792 1.792612 1.797175 0.000000 4.685915 4.086171 2.760785 6.061652 6.983212 2.829455 4.195281 2.180218 4.538431 4.854119 3.324392 5.290388 1.105821 3.493869 5.822665 4.203254 5.190490 5.788220 5.937613 5.932136 3.580110 2.615989 5.371931 5.417005 6.257517 0.000000 4.563758 5.030172 2.971471 6.593025 6.971721 2.961725 4.290416 2.195529 4.494183 4.879705 3.243625 5.414333 1.109514 4.150257 5.746268 4.718305 5.923697 6.840872 6.115411 5.955576 3.428892 2.396783 5.293022 5.866099 6.274841 1.782329 0.000000 6.074067 5.532243 3.958321 7.758664 8.447597 3.468826 4.648563 2.171075 4.050637 4.841910 2.638068 6.015077 1.102791 4.997097 5.038624 5.828155 6.918722 7.542879 7.497665 5.919514 2.366112 3.757564 6.204090 6.364051 6.803319 1.787708 1.777663 0.000000 9.190577 7.350151 6.291646 11.035036 11.961744 4.888243 4.635032 4.111550 2.181938 3.433506 2.713326 5.947795 5.119885 7.349894 1.104381 8.687903 9.909111 10.288112 10.866558 3.758567 2.499698 6.643480 6.635660 6.567301 5.953271 5.954366 5.699481 4.860399 0.000000 9.214770 7.067270 6.301836 10.982035 12.012506 4.885828 4.126235 4.616293 2.181519 2.730468 3.420255 5.115310 5.944318 7.217588 1.104529 8.608180 9.805061 10.113808 10.873982 2.527266 3.740330 6.827150 5.902212 5.758987 4.826946 6.692347 6.491535 5.981864 1.787440 0.000000 9.336568 6.747894 6.272624 10.833076 12.084142 4.857541 4.352066 4.364886 2.177742 3.068967 3.103028 5.513648 5.546363 7.053422 1.107650 8.497397 9.581077 9.708995 10.874279 3.167490 3.223216 6.861870 6.416532 5.887645 5.469359 6.126714 6.339718 5.423675 1.781378 1.780261 0.000000 4.519128 2.263424 4.162710 3.411357 5.728578 5.052946 5.461515 5.987168 7.394988 6.650281 7.087469 5.114615 6.159173 2.798625 8.752875 2.730973 2.156852 1.098408 4.429478 7.198474 7.900822 4.732382 5.074879 4.289396 6.050662 5.355530 6.534900 7.048731 9.473817 9.263134 8.779854 0.000000 4.696680 3.677052 5.321689 2.798387 5.106656 6.399649 6.732292 7.455241 8.889076 8.013135 8.622470 6.091540 7.587383 3.938218 10.281325 3.282280 2.145433 1.105810 4.013037 8.478006 9.479280 5.740968 5.813050 5.293944 6.941537 6.810670 7.780425 8.543298 11.022737 10.699775 10.379349 1.793142 0.000000 4.713030 3.879824 5.274613 2.739960 5.049432 6.370346 7.011638 7.144185 8.868907 8.242672 8.360423 6.743819 6.967809 4.001909 10.262860 3.318919 2.145557 1.104950 3.972770 8.879452 9.066415 5.557036 6.545949 6.009665 7.722813 6.028633 7.207934 7.808166 10.889065 10.847000 10.311074 1.810990 1.778242 0.000000 2.941996 6.798095 6.013662 3.303454 1.015398 7.391366 8.261668 8.054454 10.148456 9.601093 9.423507 8.014325 7.545881 5.737494 11.644247 4.391415 4.368930 5.738961 2.097462 10.343088 10.048384 5.391474 7.108977 8.056135 8.899381 7.145391 6.882913 8.463321 11.966854 12.059349 12.233337 6.525189 6.015766 5.968312 0.000000 3.733387 6.866502 6.661654 2.608128 1.018190 8.096529 8.920920 8.845531 10.934478 10.311201 10.245896 8.553820 8.359269 6.028172 12.452467 4.553343 3.976034 5.044179 2.055248 11.020120 10.909776 6.229703 7.733055 8.368400 9.469835 7.763060 7.876161 9.286861 12.866896 12.902745 12.919995 6.014461 5.156808 5.083789 1.760225 0.000000 0.8018886 0.1587209 0.1482340 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= 223 223 223 223 223 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 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= 10035 LenP2D= 31562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.74D-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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1179.66108681458 -1179.16560247669 0.495484337894 -1179.81218769536 -0.646585218667 -1180.00494128695 -0.192753591596 -1180.10867934761 -0.103738060664 -1180.13670220221 -0.028022854596 -1180.13886379652 -0.002161594310 -1180.13961328513 -0.000749488609 -1180.13968852595 -0.000075240822 -1180.13969455932 -0.000006033366 -1180.13959692939 0.000097629932 -1180.13959689818 0.000000031204 -1180.13959718907 -0.000000290887 -1180.13959732619 -0.000000137123 -1180.13959737949 -0.000000053296 -1180.13959738088 -0.000000001389 -1180.13959738105 -0.000000000169 -1180.13959738108 -0.000000000036 -1180.13959738107 0.000000000017 -1180.13959738 19 1.176153110630e+03 -5.794198782441e+03 1.924647849566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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. 6.23048856e-01 7.06884905e-01 1.52325873e+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 7 7 7 6 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 -0.006434982 0.033283890 0.040238466 -0.019948652 -0.020355480 -0.061152052 -0.012925216 -0.001816066 -0.001123534 0.002642751 0.002100425 0.005027011 0.006439529 0.004437198 -0.002396623 0.004369494 0.002450144 -0.000779147 0.002088795 0.002199124 -0.002615331 0.002240757 -0.001084596 0.002261437 -0.008416421 0.000405981 0.001519566 0.001478447 -0.001917514 0.000509503 -0.000122867 0.002024360 -0.001983257 0.009935714 0.003267127 -0.010592255 0.005639485 -0.008136005 0.003791201 0.010103590 0.018202614 0.055759182 -0.011027263 -0.000854337 -0.001651074 -0.004843347 -0.015304122 -0.019052305 0.016439144 0.003804083 0.001396165 -0.009034366 -0.010962955 -0.019591995 0.002945493 -0.016554747 -0.013987242 -0.002498393 0.003928464 -0.003413987 -0.003016432 -0.004053692 0.003665292 0.007082245 -0.001246623 0.002265473 0.004158786 0.002290024 0.002815791 -0.000453139 0.001753096 0.001530633 -0.005582556 0.002532884 -0.000607818 0.004180262 -0.000332365 -0.000721146 0.004041673 0.001980490 0.005864432 -0.003740020 -0.000497301 0.000864895 -0.001339581 -0.002121326 0.003949918 -0.000965561 0.003828397 -0.002045384 -0.002729323 -0.003069718 -0.003142773 0.004778843 0.000136169 0.004574403 0.002641137 0.002041325 0.001895328 0.001404809 -0.002921210 0.002087302 -0.002733600 0.006053070 0.007618208 0.003200767 -0.005490806 -0.002778284 0.061152052 0.011503545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.15535573496 -1180.15540735678 -0.000051621821 -1180.15540657505 0.000000781734 -1180.15545915783 -0.000052582786 -1180.15545845981 0.000000698019 -1180.15545955359 -0.000001093780 -1180.15545968430 -0.000000130707 -1180.15545968999 -0.000000005693 -1180.15545969155 -0.000000001557 -1180.15545969173 -0.000000000177 -1180.15545969179 -0.000000000061 -1180.15545969 11 1.175224424545e+03 -5.754655889231e+03 1.905476238140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.124754 -18.728339 -14.046164 -14.028861 -14.001785 -10.014439 -10.006884 -9.953936 -9.937988 -9.934947 -9.911099 -9.907881 -9.906004 -9.894580 -9.891855 -9.889321 -9.886286 -9.880929 -9.873004 -7.726239 -5.748351 -5.744282 -5.736850 -0.941469 -0.912048 -0.850140 -0.846771 -0.770887 -0.736099 -0.704688 -0.700815 -0.695828 -0.635772 -0.628071 -0.609277 -0.605237 -0.580176 -0.545252 -0.531956 -0.520610 -0.501285 -0.492569 -0.476793 -0.447521 -0.428430 -0.414500 -0.397576 -0.389717 -0.385534 -0.376836 -0.369497 -0.363771 -0.360065 -0.355429 -0.353794 -0.353123 -0.349570 -0.346575 -0.337780 -0.335385 -0.316183 -0.315445 -0.296188 -0.290773 -0.289369 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0.900598 0.909238 0.909833 0.920762 0.936565 0.952083 0.966481 0.997788 1.014171 1.033977 1.048640 1.061474 1.069029 1.078167 1.085571 1.089562 1.107394 1.117301 1.124497 1.137032 1.141789 1.170268 1.193024 1.209300 1.255597 1.267474 1.290785 1.302870 1.325009 1.329749 1.347129 1.416241 1.447647 1.518217 1.735659 5.088952 5.121241 5.223399 7.469987 22.315950 22.374978 22.423884 22.557518 22.573216 22.610643 22.635737 22.642844 22.647850 22.660762 22.699799 22.719467 22.730342 22.818729 31.433854 31.520317 31.541341 41.584222 191.736005 121.095867 29.117184 22.046483 22.044820 22.045875 15.956847 15.957360 15.956561 15.953234 15.955387 15.955039 15.955146 15.956120 15.955964 15.953985 15.953919 15.956087 15.955075 15.955321 18.392201 17.453864 17.459283 17.471412 2.425908 1.887580 2.075260 1.935699 1.557052 2.063980 1.507313 1.768102 1.582565 1.676977 1.380776 1.595844 1.493694 1.729352 1.711212 1.508575 1.458626 1.555641 1.528123 1.529889 1.512733 1.265807 1.703141 1.129022 1.427407 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2.424942 2.115854 2.421975 2.285883 2.378367 2.267598 2.339769 2.689779 2.321065 2.278877 2.673097 2.548296 2.602263 2.855226 2.940141 3.176015 2.935394 3.062371 2.880649 2.799073 2.901364 2.985702 2.994729 3.066048 2.737111 2.792578 2.552337 2.623710 2.656393 2.667810 2.628166 2.710991 2.729049 2.824471 2.986315 2.809904 2.912282 2.749996 2.915973 2.874008 2.663409 2.642029 2.800245 2.805683 3.353885 2.685387 2.982892 3.907164 3.985799 5.211730 13.843321 13.885266 13.872530 29.807402 57.411727 57.411856 57.399228 57.416242 57.402885 57.413099 57.394889 57.392145 57.394683 57.394783 57.391218 57.391610 57.395182 57.384934 80.072503 80.071511 80.070939 105.843785 495.329768 1.175224424545D+03 PT4617.500S 2017-11-20T15:42:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O N N N C 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 0.248006 -0.224075 -0.511940 -0.056493 -0.538530 0.135933 0.410975 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12475 -18.72834 -14.04616 -14.02886 -14.00179 -10.01444 -10.00688 -9.95394 -9.93799 -9.93495 -9.91110 -9.90788 -9.90600 -9.89458 -9.89185 -9.88932 -9.88629 -9.88093 -9.87300 -7.72624 -5.74835 -5.74428 -5.73685 -0.94147 -0.91205 -0.85014 -0.84677 -0.77089 -0.73610 -0.70469 -0.70082 -0.69583 -0.63577 -0.62807 -0.60928 -0.60524 -0.58018 -0.54525 -0.53196 -0.52061 -0.50129 -0.49257 -0.47679 -0.44752 -0.42843 -0.41450 -0.39758 -0.38972 -0.38553 -0.37684 -0.36950 -0.36377 -0.36006 -0.35543 -0.35379 -0.35312 -0.34957 -0.34658 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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 N 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 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 0.74106 1.22731 0.97837 1.00672 1.08487 0.85675 1.79135 1.80475 1.79913 0.21151 0.20995 0.21055 0.61302 0.77906 0.71052 0.40702 0.79305 0.61558 1.13251 0.85918 0.97117 0.86891 1.28918 1.04290 1.04623 0.42500 0.37736 0.24903 1.15915 0.83109 0.81802 0.77113 0.96251 1.16896 0.98317 0.15245 0.49637 0.16160 1.15970 0.83042 0.88113 0.72352 1.07573 0.93992 0.93212 0.24293 0.21817 0.03861 1.15903 0.83141 0.81858 0.71684 0.96941 1.14966 1.04101 0.18409 0.42889 0.26602 1.17433 0.81390 0.75230 0.40483 0.79207 0.88001 0.90893 -0.04753 0.09242 0.06161 1.17442 0.81387 0.75971 0.38100 0.91802 0.81168 0.84273 -0.10952 0.03305 -0.00140 1.17439 0.81391 0.75540 0.38279 0.92090 0.81205 0.84914 -0.12108 0.05142 0.00724 1.17442 0.81403 0.75854 0.37447 0.89844 0.82244 0.85298 -0.12878 0.01938 -0.07621 1.17437 0.81397 0.74789 0.57658 0.91239 0.84474 0.86431 0.17205 0.25267 0.23814 1.17436 0.81398 0.74766 0.57376 0.91254 0.84062 0.86966 0.18438 0.25547 0.24038 1.17417 0.81427 0.72152 0.74007 0.92467 0.90454 0.90949 0.21485 0.20606 0.22191 1.17419 0.81430 0.72120 0.73460 0.92831 0.90460 0.89795 0.26303 0.20994 0.19633 1.17451 0.81396 0.78679 0.24172 0.88764 0.76404 0.84126 0.10334 0.14495 0.02928 1.17420 0.81432 0.72341 0.73056 0.87286 0.92820 0.92971 0.15590 0.24311 0.24587 1.17438 0.81384 0.73303 0.72106 0.91998 0.86668 0.80218 0.08234 0.23255 0.08194 1.17449 0.81401 0.77427 0.31955 0.84088 0.81287 0.87998 0.04532 0.08101 -0.09101 1.17416 0.81429 0.72498 0.72116 0.97086 0.90323 0.87158 0.23855 0.18862 0.15941 1.17452 0.81416 0.77752 0.41637 0.83773 0.82540 0.86007 0.14182 0.19279 0.12108 0.51666 0.24800 0.51712 0.24762 0.49495 0.19652 0.50816 0.26976 0.50181 0.21299 0.51279 0.27007 0.50705 0.24569 0.50900 0.26892 0.51161 0.25239 0.51080 0.26764 0.51026 0.26602 0.50702 0.25707 0.50205 0.20632 0.50523 0.25659 0.50627 0.26228 0.48995 0.17741 0.48478 0.17407 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 N N N C 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 0.159438 -0.261471 -0.504440 -0.042250 -0.564923 0.167110 0.376449 0.353853 0.490286 -0.597089 -0.612826 -0.831550 -0.844453 0.212511 -0.818125 -0.427973 0.348620 -0.766834 -0.161456 0.235334 0.235260 0.308528 0.222081 0.285193 0.217143 0.247257 0.222078 0.235998 0.221563 0.223719 0.235916 0.291632 0.238183 0.231451 0.332638 0.341146 0.00000 8.05744355e-01 5.43913674e-01 1.78693279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0480 1.3825 4.5419 5.1706 -91.1440 -119.3653 -113.1082 7.3802 13.6336 -0.7554 16.7285 -11.4928 -5.2357 7.3802 13.6336 -0.7554 54.9677 -17.0694 -22.3262 -10.5975 35.0295 64.1199 20.2335 6.7691 -12.9923 40.2201 -6641.8333 -711.0130 -1252.8653 231.6503 463.7505 -79.3860 27.9114 -29.6723 51.1708 -1424.2029 -1310.5931 -308.5752 97.5465 -11.9393 43.6295 0 -1180.1554597 9.87E-9 2.772E-5 12.4372599,-8.5446308,-3.8926292,5.4870185,10.1362477,-0.5616444 C01 [X(C14H17N3O1S1)] 0.8057444 0.5439137 1.7869328 @ 0.000070695 -0.000067760 -0.000046669 -0.000043865 0.000001368 -0.000004280 -0.000048090 0.000051467 0.000015961 0.000033794 0.000013324 -0.000039863 0.000009307 0.000000409 -0.000000931 0.000017002 0.000000036 -0.000009479 0.000007732 0.000001805 0.000006315 -0.000016297 -0.000003674 0.000009507 -0.000015964 -0.000004985 0.000001439 0.000007738 -0.000021976 -0.000006381 0.000006871 0.000015736 0.000007430 0.000013368 0.000005405 -0.000010943 0.000003961 -0.000015306 -0.000006053 0.000069543 -0.000041141 -0.000056496 -0.000006312 -0.000004189 0.000003072 -0.000063704 0.000082675 0.000114056 0.000035940 -0.000031059 -0.000040452 -0.000026122 0.000005080 -0.000031688 -0.000105875 0.000017748 0.000063884 -0.000001666 0.000009853 -0.000002037 -0.000003992 -0.000011079 0.000001291 0.000005801 -0.000010970 -0.000001300 0.000003862 0.000000519 0.000009859 -0.000000629 0.000007314 0.000010105 -0.000010301 0.000009953 0.000007703 0.000004485 -0.000005696 -0.000006018 0.000001613 -0.000003792 0.000007407 -0.000004408 -0.000007813 -0.000005375 0.000002640 -0.000014753 0.000001325 -0.000001669 0.000010757 0.000009405 -0.000000171 0.000007600 -0.000014454 0.000017552 0.000008094 0.000013672 0.000018344 0.000005311 0.000005236 0.000014428 0.000000051 -0.000002682 0.000007835 0.000005999 0.000000138 -0.000003445 -0.000016311 -0.000002701 258.23429999999985 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210813 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.23429999999985 0 1 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26566.inp" -scrdir="/scratch/" chk=000210813-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 000210813 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 14 14 14 12 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 14.0030740 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 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 2 2 2 0 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| 0.000134 0.000038 0.078732 0.028753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.7997763111 232 536 232 73 73 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 0 258.23429999999985 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.087147 0.000000 3.087227 2.344298 0.000000 2.683567 4.420281 4.776605 0.000000 2.801544 6.267250 5.814780 2.388766 0.000000 4.480182 2.919345 1.437198 6.176163 7.238483 0.000000 5.347341 3.198514 2.493131 6.918219 8.085109 1.424849 0.000000 5.274362 4.024428 2.452878 7.047479 7.971387 1.426542 2.480616 0.000000 7.277946 5.217126 4.282114 8.995588 10.059103 2.845750 2.481135 2.470704 0.000000 6.696492 4.410050 3.766095 8.308027 9.461078 2.435993 1.416238 2.824025 1.414751 0.000000 6.637950 5.037068 3.743799 8.415468 9.364040 2.444608 2.840312 1.412784 1.416226 2.427034 0.000000 5.214794 3.018898 2.970182 6.539775 7.777924 2.569897 1.513894 3.878488 3.856074 2.537959 4.353344 0.000000 5.035872 4.588154 2.874043 6.777343 7.503912 2.560195 3.873283 1.519230 3.858809 4.343211 2.545696 5.129192 0.000000 2.909902 1.273521 1.403107 3.803136 5.316813 2.525711 3.201758 3.614866 5.248619 4.547253 4.846078 3.176931 3.950161 0.000000 8.788253 6.608119 5.801006 10.502369 11.573066 4.364513 3.870143 3.862089 1.519088 2.553985 2.554827 5.088555 5.097871 6.737957 0.000000 1.846357 2.415724 2.437230 2.375114 3.878902 3.812898 4.564348 4.780801 6.628306 5.945366 6.112338 4.357211 4.774052 1.480533 8.136305 0.000000 2.669373 3.046009 3.767072 1.403561 3.589897 5.079504 5.752342 6.016462 7.831740 7.117300 7.331606 5.402575 5.922021 2.592688 9.317095 1.398450 0.000000 4.149319 3.054031 4.569952 2.488007 4.868700 5.667729 6.178451 6.603425 8.198821 7.451615 7.806573 5.768796 6.618928 3.213887 9.609636 2.592547 1.504522 0.000000 1.842899 4.902315 4.621327 1.325404 1.371861 6.057582 6.880975 6.863037 8.900716 8.269375 8.254207 6.579671 6.508310 3.989637 10.419732 2.528721 2.273516 3.655578 0.000000 7.462581 5.003039 4.651532 8.989367 10.188830 3.426583 2.164606 3.921508 2.173252 1.097540 3.423350 2.715971 5.440717 5.284627 2.755137 6.669033 7.782045 8.029857 8.993738 0.000000 7.368933 5.961143 4.617967 9.162725 10.027187 3.436476 3.937619 2.167599 2.176093 3.424044 1.097320 5.450551 2.735731 5.735480 2.758380 6.930320 8.125106 8.604370 8.967499 4.333441 0.000000 2.588728 3.221951 1.024298 4.668601 5.321608 2.102380 3.289582 2.694956 4.801634 4.464787 4.056705 3.815990 2.664406 2.078756 6.299847 2.552181 3.908132 4.950584 4.264785 5.396490 4.787301 0.000000 4.421378 3.153433 2.746144 5.918363 6.932704 2.795158 2.176939 4.166708 4.571621 3.361271 4.863637 1.106022 5.224029 2.951161 5.878112 3.841084 4.936497 5.535896 5.814781 3.632531 5.938910 3.408993 0.000000 5.287955 2.354483 3.172603 6.154703 7.684052 2.996501 2.164171 4.318284 4.436025 3.168915 4.875283 1.105392 5.468017 2.909887 5.650030 4.092115 4.920430 5.031248 6.413537 3.315928 5.955446 4.129901 1.772334 0.000000 6.179616 4.032317 4.027661 7.516718 8.697421 3.462807 2.168235 4.633282 4.046154 2.640885 4.838136 1.103378 5.992259 4.272026 5.033847 5.405446 6.408571 6.720242 7.541385 2.369432 5.912918 4.820791 1.792612 1.797175 0.000000 4.685915 4.086172 2.760785 6.061652 6.983211 2.829455 4.195281 2.180219 4.538431 4.854119 3.324393 5.290388 1.105820 3.493869 5.822666 4.203254 5.190489 5.788220 5.937613 5.932136 3.580110 2.615988 5.371931 5.417006 6.257517 0.000000 4.563759 5.030173 2.971470 6.593025 6.971720 2.961725 4.290416 2.195529 4.494182 4.879704 3.243625 5.414333 1.109514 4.150258 5.746268 4.718305 5.923697 6.840872 6.115411 5.955576 3.428893 2.396783 5.293022 5.866099 6.274841 1.782329 0.000000 6.074067 5.532243 3.958320 7.758664 8.447596 3.468826 4.648562 2.171074 4.050637 4.841909 2.638068 6.015076 1.102791 4.997097 5.038624 5.828154 6.918722 7.542879 7.497665 5.919514 2.366113 3.757563 6.204090 6.364051 6.803318 1.787708 1.777663 0.000000 9.190577 7.350152 6.291646 11.035036 11.961744 4.888244 4.635032 4.111550 2.181939 3.433506 2.713326 5.947795 5.119886 7.349895 1.104381 8.687903 9.909111 10.288112 10.866559 3.758568 2.499698 6.643481 6.635661 6.567301 5.953271 5.954367 5.699482 4.860399 0.000000 9.214771 7.067271 6.301836 10.982035 12.012506 4.885828 4.126236 4.616293 2.181520 2.730469 3.420255 5.115310 5.944318 7.217589 1.104530 8.608180 9.805061 10.113808 10.873982 2.527266 3.740330 6.827151 5.902212 5.758988 4.826946 6.692348 6.491535 5.981864 1.787440 0.000000 9.336568 6.747894 6.272624 10.833076 12.084141 4.857541 4.352066 4.364886 2.177743 3.068967 3.103028 5.513648 5.546363 7.053422 1.107651 8.497397 9.581077 9.708995 10.874279 3.167491 3.223215 6.861869 6.416532 5.887645 5.469360 6.126714 6.339717 5.423674 1.781378 1.780261 0.000000 4.519129 2.263424 4.162711 3.411357 5.728578 5.052947 5.461515 5.987169 7.394988 6.650281 7.087469 5.114617 6.159173 2.798625 8.752876 2.730974 2.156853 1.098408 4.429478 7.198474 7.900822 4.732382 5.074880 4.289397 6.050662 5.355531 6.534901 7.048731 9.473818 9.263135 8.779855 0.000000 4.696680 3.677052 5.321689 2.798387 5.106656 6.399650 6.732293 7.455241 8.889075 8.013135 8.622470 6.091541 7.587383 3.938218 10.281326 3.282280 2.145433 1.105811 4.013037 8.478006 9.479280 5.740967 5.813050 5.293944 6.941537 6.810670 7.780425 8.543297 11.022737 10.699776 10.379349 1.793142 0.000000 4.713029 3.879824 5.274613 2.739960 5.049432 6.370346 7.011637 7.144185 8.868906 8.242671 8.360423 6.743819 6.967808 4.001908 10.262860 3.318918 2.145556 1.104950 3.972769 8.879451 9.066414 5.557035 6.545948 6.009665 7.722812 6.028633 7.207934 7.808165 10.889065 10.847000 10.311073 1.810989 1.778242 0.000000 2.941995 6.798095 6.013662 3.303453 1.015398 7.391365 8.261668 8.054453 10.148455 9.601092 9.423507 8.014325 7.545880 5.737494 11.644247 4.391414 4.368930 5.738961 2.097462 10.343088 10.048384 5.391474 7.108976 8.056135 8.899380 7.145390 6.882912 8.463320 11.966854 12.059348 12.233336 6.525189 6.015765 5.968312 0.000000 3.733387 6.866502 6.661654 2.608129 1.018190 8.096529 8.920921 8.845532 10.934478 10.311201 10.245896 8.553821 8.359269 6.028173 12.452467 4.553344 3.976035 5.044180 2.055248 11.020120 10.909777 6.229703 7.733055 8.368401 9.469835 7.763060 7.876162 9.286861 12.866896 12.902746 12.919996 6.014461 5.156809 5.083790 1.760225 0.000000 C14H17N3OS 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 0 258.23429999999985 AuxInfo=1/0/N:15,12,13,18,10,11,9,7,8,17,6,16,14,19,5,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:36SO1NN2NC3C3C3C3C3C3CCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s7s9;s8s9;s7;s8;s2s3;s9;s1s14;s4s16;s17;s1s4s5;s10;s11;s3;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8018885 0.1587209 0.1482340 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= 10035 LenP2D= 31562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.74D-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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1179.68909435154 -1178.92593236979 0.763161981755 -1179.69138227171 -0.765449901923 -1179.97221478092 -0.280832509209 -1180.10581540046 -0.133600619543 -1180.15011070840 -0.044295307932 -1180.15401663404 -0.003905925640 -1180.15511163764 -0.001095003607 -1180.15528170945 -0.000170071807 -1180.15529986178 -0.000018152330 -1180.15530769062 -0.000007828840 -1180.15540396807 -0.000096277445 -1180.15540373482 0.000000233246 -1180.15540425911 -0.000000524294 -1180.15540438481 -0.000000125692 -1180.15540445610 -0.000000071290 -1180.15540445777 -0.000000001675 -1180.15540445784 -0.000000000070 -1180.15540445788 -0.000000000041 -1180.15540445790 -0.000000000017 -1180.15540446 20 1.175224723026e+03 -5.754656512262e+03 1.905476608467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605176. 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= 1.16D-14 1.00D-09 XBig12= 7.43D+02 1.90D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.40D+02 4.09D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.32D-01 9.38D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.52D-04 1.58D-03. 73 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.73D-08 1.79D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.92D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.22D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.320 5.967 177.976 -0.339 2.692 133.726 557.227 12.027 367.914 -8.185 26.401 244.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2678.100S 2017-11-20T15:54:16.000+01:00 -88.12475 -18.72833 -14.04616 -14.02886 -14.00178 -10.01444 -10.00688 -9.95394 -9.93799 -9.93495 -9.91109 -9.90788 -9.90600 -9.89458 -9.89185 -9.88931 -9.88629 -9.88093 -9.87300 -7.72623 -5.74835 -5.74427 -5.73684 -0.94146 -0.91205 -0.85014 -0.84677 -0.77088 -0.73610 -0.70468 -0.70081 -0.69583 -0.63577 -0.62807 -0.60928 -0.60524 -0.58018 -0.54525 -0.53195 -0.52061 -0.50128 -0.49257 -0.47679 -0.44752 -0.42843 -0.41450 -0.39757 -0.38971 -0.38553 -0.37683 -0.36949 -0.36377 -0.36006 -0.35543 -0.35379 -0.35312 -0.34957 -0.34657 -0.33778 -0.33538 -0.31618 -0.31544 -0.29619 -0.29077 -0.28936 -0.27727 -0.24834 -0.23904 -0.23355 -0.20509 -0.20330 -0.19399 -0.18639 -0.07252 -0.04114 -0.02527 -0.02262 -0.00532 0.01349 0.04739 0.06164 0.07068 0.09566 0.09950 0.10269 0.10672 0.11633 0.12188 0.12915 0.14443 0.14936 0.15452 0.15879 0.16242 0.16678 0.16830 0.17384 0.17445 0.18195 0.18733 0.19372 0.19650 0.20250 0.21130 0.22564 0.23175 0.23321 0.23907 0.25186 0.25823 0.26189 0.26640 0.26782 0.27350 0.28482 0.28757 0.29020 0.29919 0.30026 0.31032 0.32734 0.32922 0.33605 0.34482 0.34611 0.35570 0.36625 0.37211 0.38372 0.38905 0.39907 0.40065 0.40623 0.41510 0.41683 0.42865 0.43687 0.44305 0.44492 0.45476 0.46041 0.46637 0.46968 0.47831 0.48160 0.49100 0.49560 0.50987 0.51287 0.52174 0.54077 0.55911 0.56930 0.57278 0.57615 0.60206 0.60996 0.61882 0.65228 0.65534 0.67187 0.67987 0.69614 0.71620 0.73861 0.76293 0.76932 0.78380 0.79747 0.81120 0.83067 0.85017 0.85225 0.87861 0.90060 0.90923 0.90984 0.92078 0.93656 0.95209 0.96647 0.99779 1.01417 1.03399 1.04865 1.06148 1.06903 1.07817 1.08556 1.08957 1.10741 1.11731 1.12451 1.13705 1.14179 1.17026 1.19303 1.20929 1.25561 1.26748 1.29079 1.30288 1.32502 1.32976 1.34714 1.41624 1.44764 1.51819 1.73566 5.08895 5.12126 5.22340 7.47000 22.31595 22.37498 22.42388 22.55752 22.57322 22.61065 22.63574 22.64284 22.64785 22.66077 22.69980 22.71947 22.73035 22.81873 31.43386 31.52032 31.54135 41.58423 191.73601 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 N N N C 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 0.159328 -0.261516 -0.504332 -0.042311 -0.564918 0.166723 0.376436 0.354215 0.490331 -0.597127 -0.612937 -0.831548 -0.844495 0.212663 -0.818108 -0.427845 0.348607 -0.766812 -0.161411 0.235345 0.235298 0.308498 0.222077 0.285201 0.217132 0.247239 0.222064 0.236000 0.221556 0.223707 0.235905 0.291622 0.238187 0.231445 0.332639 0.341143 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 N N N C C C C C C C C C C C C C C 0.159328 -0.261516 -0.195834 -0.042311 0.108864 0.166723 0.376436 0.354215 0.490331 -0.361782 -0.377640 -0.107138 -0.139192 0.212663 -0.136940 -0.427845 0.348607 -0.005558 -0.161411 0.00000 -8.76319055e-01 -1.71078909e+00 -6.65825093e-01 3.22320195e+02 5.96692408e+00 1.77975504e+02 -3.38726243e-01 2.69232747e+00 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