Gaussian 09 GINC-KIMIK2025 CBGUSER 000005327 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.2189999999998 0 1 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27082.inp" -scrdir="/scratch/" chk=000005327.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005327 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 20 11 15 11 16 12 32 33 9 10 13 21 14 22 13 14 23 24 17 18 17 19 25 26 27 28 29 30 31 1.4582 1.4579 1.7229 1.7458 1.4381 1.0284 1.3417 1.3492 1.3416 1.3492 1.4106 1.0113 1.0113 1.3951 1.395 1.3949 1.0863 1.3949 1.0863 1.3947 1.3949 1.087 1.087 1.3799 1.4918 1.3799 1.4918 1.0832 1.0946 1.095 1.0946 1.0951 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 11 11 11 12 12 32 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 26 26 27 16 16 16 29 29 30 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 20 20 15 16 32 33 33 9 10 10 13 21 21 14 22 22 5 6 6 13 14 14 12 23 23 12 24 24 17 18 18 17 19 19 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.7939 108.0824 107.7449 109.547 108.6745 102.8132 118.077 114.952 112.8603 114.5202 114.5163 120.0284 120.0317 119.9394 119.9925 120.0116 119.9959 120.0 121.2857 118.7127 119.993 121.2998 118.7072 116.0886 116.0925 127.819 120.0118 119.9812 120.007 120.0013 119.3098 120.6888 120.0028 119.2972 120.7 123.747 116.7122 119.5408 123.7569 116.7127 119.5304 115.6406 122.1806 122.1788 110.371 111.0498 110.3447 107.9594 109.0991 107.9378 111.0418 110.3702 110.3528 107.9563 107.9386 109.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 15 15 11 11 16 16 11 11 32 32 33 33 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 11 20 11 20 11 20 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 9 23 9 23 10 24 10 24 16 25 16 25 26 27 28 26 27 28 15 25 15 25 29 30 31 29 30 31 165.8083 28.5998 -63.3782 159.4133 52.0386 -85.1699 -24.0158 155.9827 -153.9556 26.0429 90.0002 -90.0012 -112.5017 67.475 25.5526 -154.4707 179.9895 0.016 0.0039 179.9939 -179.9887 -0.0152 -0.0056 179.9689 -0.1626 179.8821 -179.8779 0.1667 -179.9942 -0.4669 0.0072 179.5345 179.9954 0.0552 -0.006 -179.9463 -0.0068 179.8901 -179.5462 0.3507 0.0043 -179.9604 179.9461 -0.0186 -179.9502 0.1543 0.0051 -179.8904 179.9515 -0.0843 -0.0039 179.9603 -0.0214 -179.9806 179.9889 0.0296 -119.6763 0.0159 119.6639 60.3142 -179.9936 -60.3457 0.0223 179.9816 -179.9516 0.0077 -0.0076 119.675 -119.6566 179.9681 -60.3493 60.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9676 LenP2D= 30971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.29D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00245 0.00509 0.00963 0.01038 0.01544 0.01551 0.01575 0.01701 0.01902 0.01973 0.02063 0.02139 0.02147 0.02153 0.02159 0.02166 0.02189 0.02216 0.02304 0.02336 0.02430 0.02750 0.04531 0.06532 0.07303 0.07334 0.07421 0.09113 0.10271 0.11090 0.13305 0.13815 0.15074 0.15690 0.15952 0.15973 0.15999 0.16001 0.16003 0.16005 0.16020 0.16040 0.16114 0.16115 0.16464 0.18188 0.19882 0.21695 0.21973 0.22194 0.23377 0.23605 0.24616 0.24893 0.24917 0.25000 0.25199 0.25668 0.27658 0.29579 0.33353 0.33914 0.34148 0.34243 0.34267 0.34316 0.34357 0.34849 0.35162 0.35196 0.35273 0.35362 0.35809 0.42252 0.42296 0.42941 0.43710 0.45156 0.45729 0.45757 0.45893 0.46469 0.46489 0.46761 0.47208 0.47855 0.52646 0.54320 0.55661 0.60419 0.62905 0.68727 RFO step: Lambda=-1.30927639D-07. 1 2 3 0.00231290 0.00000225 0.00000000 0.00000113 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.07724 3.05941 3.51143 3.51262 2.62522 1.94182 2.59778 2.58107 2.58042 2.58957 2.62558 1.92008 1.91996 2.65830 2.65708 2.65468 2.06853 2.65378 2.06582 2.70079 2.70175 2.07098 2.07121 2.68666 2.85558 2.67376 2.85352 2.06541 2.08894 2.07968 2.09017 2.08799 2.08840 2.08293 2.11428 1.73916 1.89836 1.93199 1.91657 1.83926 2.17162 1.94520 2.06092 2.02929 2.02763 2.11075 2.11085 2.06147 2.05357 2.07903 2.14949 2.06509 2.09905 2.11880 2.06303 2.09365 2.12648 2.00663 2.06004 2.21611 2.10115 2.10146 2.08056 2.10284 2.08963 2.09070 2.10534 2.08883 2.08902 2.10992 2.04427 2.12897 2.11418 2.02922 2.13979 2.06892 2.10629 2.10795 1.93871 1.91655 1.93498 1.90299 1.87167 1.89783 1.92231 1.91964 1.95056 1.86880 1.90169 1.89881 -2.97327 -0.32142 -0.72744 1.92441 1.34365 -2.28768 -0.27991 2.81318 -2.63022 0.46287 1.57159 -1.61850 2.77063 -0.39947 0.14828 -3.02181 3.09485 -0.01525 0.02475 -3.12486 -3.11610 -0.00685 0.01922 -3.12098 0.00396 -3.13231 3.12893 -0.00734 3.09589 -0.02233 0.00491 -3.11331 -3.09074 0.05884 -0.00046 -3.13407 -0.00311 -3.13790 3.11483 -0.01996 -0.00578 3.13687 3.12768 -0.01286 -3.13920 -0.00442 -0.00288 3.13191 -3.13941 0.00112 0.00744 -3.13520 -0.01339 3.12207 3.13661 -0.01111 -2.16593 -0.05955 2.03799 0.96755 3.07393 -1.11171 -0.00986 3.13786 3.13025 -0.00521 -0.97591 1.07985 -3.09237 2.16710 -2.06033 0.05064 -0.00005 0.00017 0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00008 0.00007 -0.00054 0.00006 -0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00011 -0.00009 0.00004 0.00020 0.00006 0.00011 -0.00016 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00008 0.00005 0.00003 -0.00003 -0.00004 0.00007 -0.00001 -0.00005 0.00006 -0.00008 0.00006 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00010 0.00010 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00005 0.00007 -0.00003 -0.00011 0.00007 -0.00036 -0.00039 -0.00040 -0.00044 -0.00029 -0.00033 0.00059 0.00052 0.00062 0.00056 0.00059 0.00052 0.00040 0.00034 0.00036 0.00031 0.00028 0.00033 -0.00017 -0.00010 -0.00011 -0.00017 -0.00014 0.00003 0.00004 0.00005 -0.00009 -0.00008 -0.00009 -0.00007 -0.00002 0.00000 0.00010 0.00006 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00005 -0.00011 -0.00013 -0.00019 -0.00021 -0.00036 -0.00032 -0.00033 -0.00028 -0.00025 -0.00026 0.00028 0.00030 0.00010 0.00012 0.00024 0.00020 0.00037 0.00041 0.00037 0.00054 -0.00020 0.00049 0.00066 0.00031 0.00016 0.00008 0.00005 -0.00004 -0.00012 0.00013 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00005 0.00021 -0.00016 -0.00007 0.00010 -0.00004 -0.00011 -0.00011 -0.00043 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00020 0.00010 0.00010 -0.00006 -0.00003 0.00009 -0.00007 -0.00001 0.00007 -0.00019 0.00020 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00008 0.00019 -0.00010 0.00004 -0.00004 0.00000 0.00004 0.00003 -0.00005 0.00007 0.00000 -0.00009 -0.00007 0.00006 0.00001 0.00002 0.00010 -0.00013 0.00117 -0.00033 0.00121 -0.00029 0.00127 -0.00023 0.00167 0.00159 0.00178 0.00170 0.00183 0.00175 -0.00179 -0.00205 -0.00029 -0.00055 -0.00016 0.00012 0.00011 0.00030 -0.00002 -0.00031 0.00028 0.00022 -0.00004 -0.00006 -0.00006 -0.00009 0.00000 -0.00011 0.00009 -0.00003 -0.00006 -0.00005 -0.00015 -0.00014 0.00002 0.00000 0.00014 0.00011 0.00010 0.00006 0.00009 0.00005 -0.00009 -0.00006 -0.00006 -0.00004 0.00002 0.00007 0.00000 0.00004 -0.00012 -0.00002 -0.00031 -0.00022 -0.00204 -0.00191 -0.00204 -0.00185 -0.00172 -0.00185 -0.00009 -0.00018 -0.00002 -0.00012 0.00078 0.00080 0.00068 0.00071 0.00073 0.00062 -0.00028 0.00056 0.00012 0.00037 0.00015 0.00008 0.00008 -0.00007 -0.00018 0.00015 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00007 0.00001 -0.00012 0.00008 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00017 -0.00026 -0.00016 0.00013 0.00017 -0.00005 0.00000 -0.00059 -0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00027 0.00014 0.00013 -0.00009 -0.00007 0.00017 -0.00008 -0.00006 0.00014 -0.00028 0.00026 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00006 -0.00007 -0.00008 0.00008 0.00000 0.00003 -0.00005 0.00002 0.00002 0.00004 -0.00005 0.00010 -0.00001 -0.00010 -0.00013 0.00010 0.00009 0.00000 -0.00001 -0.00006 0.00081 -0.00073 0.00081 -0.00073 0.00098 -0.00055 0.00226 0.00211 0.00240 0.00226 0.00242 0.00228 -0.00139 -0.00170 0.00007 -0.00023 0.00011 0.00045 -0.00007 0.00020 -0.00013 -0.00049 0.00014 0.00025 0.00000 -0.00001 -0.00016 -0.00017 -0.00009 -0.00018 0.00006 -0.00003 0.00004 0.00002 -0.00013 -0.00015 0.00004 0.00003 0.00014 0.00012 0.00008 0.00001 0.00011 0.00004 -0.00010 -0.00009 -0.00009 -0.00007 0.00004 0.00011 0.00002 0.00009 -0.00023 -0.00016 -0.00050 -0.00043 -0.00239 -0.00223 -0.00237 -0.00213 -0.00197 -0.00210 0.00019 0.00012 0.00008 0.00001 0.00102 0.00100 0.00106 0.00112 0.00110 0.00116 3.07696 3.05997 3.51155 3.51300 2.62538 1.94190 2.59786 2.58100 2.58024 2.58972 2.62559 1.92008 1.91996 2.65831 2.65708 2.65469 2.06853 2.65381 2.06580 2.70080 2.70175 2.07099 2.07121 2.68673 2.85559 2.67365 2.85359 2.06541 2.08893 2.07967 2.09018 2.08799 2.08840 2.08294 2.11425 1.73933 1.89810 1.93184 1.91670 1.83943 2.17157 1.94520 2.06034 2.02925 2.02768 2.11078 2.11086 2.06143 2.05330 2.07918 2.14962 2.06500 2.09898 2.11897 2.06295 2.09359 2.12662 2.00636 2.06030 2.21612 2.10114 2.10144 2.08059 2.10285 2.08967 2.09064 2.10533 2.08886 2.08900 2.10993 2.04433 2.12890 2.11409 2.02930 2.13979 2.06896 2.10624 2.10797 1.93874 1.91658 1.93493 1.90308 1.87167 1.89773 1.92219 1.91974 1.95065 1.86880 1.90169 1.89875 -2.97246 -0.32215 -0.72664 1.92368 1.34463 -2.28823 -0.27765 2.81529 -2.62781 0.46513 1.57402 -1.61623 2.76923 -0.40117 0.14835 -3.02204 3.09497 -0.01480 0.02469 -3.12466 -3.11624 -0.00734 0.01937 -3.12073 0.00396 -3.13232 3.12877 -0.00751 3.09580 -0.02252 0.00497 -3.11334 -3.09070 0.05885 -0.00059 -3.13423 -0.00307 -3.13787 3.11497 -0.01983 -0.00570 3.13688 3.12778 -0.01282 -3.13931 -0.00451 -0.00296 3.13183 -3.13938 0.00123 0.00747 -3.13511 -0.01362 3.12192 3.13611 -0.01154 -2.16832 -0.06178 2.03562 0.96543 3.07197 -1.11381 -0.00968 3.13798 3.13033 -0.00520 -0.97489 1.08084 -3.09131 2.16822 -2.05923 0.05180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000019 0.007857 0.002313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059556e-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 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 20 11 15 11 16 12 32 33 9 10 13 21 14 22 13 14 23 24 17 18 17 19 25 26 27 28 29 30 31 1.6284 1.619 1.8582 1.8588 1.3892 1.0276 1.3747 1.3658 1.3655 1.3703 1.3894 1.0161 1.016 1.4067 1.4061 1.4048 1.0946 1.4043 1.0932 1.4292 1.4297 1.0959 1.096 1.4217 1.5111 1.4149 1.51 1.093 1.1054 1.1005 1.1061 1.1049 1.1051 1.1022 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 2 2 3 3 4 1 1 11 11 11 12 12 32 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 26 26 27 16 16 16 29 29 30 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 20 20 15 16 32 33 33 9 10 10 13 21 21 14 22 22 5 6 6 13 14 14 12 23 23 12 24 24 17 18 18 17 19 19 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.1392 99.6465 108.768 110.6949 109.8113 105.3817 124.4245 111.4519 118.0823 116.2695 116.1744 120.9373 120.9427 118.1134 117.661 119.1198 123.1568 118.3211 120.2665 121.3984 118.2027 119.9574 121.8383 114.9717 118.0315 126.9736 120.3872 120.4049 119.2072 120.4837 119.7271 119.788 120.6269 119.681 119.692 120.8893 117.1281 121.981 121.1333 116.2657 122.6009 118.5406 120.6816 120.7768 111.0801 109.81 110.8663 109.0332 107.2389 108.7377 110.1405 109.9872 111.7591 107.0742 108.9591 108.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 15 15 11 11 16 16 11 11 32 32 33 33 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 11 20 11 20 11 20 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 9 23 9 23 10 24 10 24 16 25 16 25 26 27 28 26 27 28 15 25 15 25 29 30 31 29 30 -170.3561 -18.416 -41.6794 110.2607 76.9855 -131.0744 -16.0377 161.1833 -150.7003 26.5207 90.0456 -92.7334 158.7451 -22.8877 8.4959 -173.137 177.3221 -0.8738 1.4182 -179.0412 -178.5397 -0.3925 1.1014 -178.819 0.2266 -179.4681 179.2742 -0.4206 177.3813 -1.2795 0.2814 -178.3795 -177.0863 3.3711 -0.0265 -179.5691 -0.1782 -179.7883 178.4667 -1.1434 -0.3309 179.7295 179.2026 -0.737 -179.8632 -0.2534 -0.1648 179.445 -179.8751 0.0644 0.4265 -179.6339 -0.7673 178.8816 179.7147 -0.6364 -124.0984 -3.4118 116.7683 55.4368 176.1234 -63.6964 -0.5651 179.7863 179.3502 -0.2983 -55.9153 61.8707 -177.1797 124.1655 -118.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458213 0.000000 1.457887 2.509932 0.000000 1.722884 2.579592 2.602796 0.000000 3.636647 4.649008 4.377010 2.359141 0.000000 3.227935 4.555340 3.091135 2.359070 2.409850 0.000000 5.946219 6.539629 6.560102 6.547720 5.943811 6.901597 0.000000 1.745848 2.593491 2.608324 2.711172 3.518507 3.743021 4.200371 0.000000 2.725668 2.943081 3.851539 3.502096 4.067808 4.907746 3.705310 1.395078 0.000000 2.725842 3.846218 2.973065 3.502279 3.723661 3.623974 3.705285 1.394976 2.416208 0.000000 2.714580 3.883058 3.205176 1.438146 1.341710 1.341565 6.325327 3.101238 4.012143 3.356141 0.000000 4.535638 5.169941 5.189781 5.196733 4.866487 5.692461 1.410582 2.789790 2.415858 2.416100 5.085808 0.000000 4.023850 4.320111 4.989921 4.700244 4.711467 5.769046 2.429604 2.416168 1.394873 2.789915 4.921440 1.394701 0.000000 4.023971 4.979399 4.347968 4.700400 4.417788 4.725518 2.429386 2.416061 2.789756 1.394950 4.403139 1.394883 2.415937 0.000000 4.750921 5.895949 5.249200 3.573215 1.349229 2.729427 6.171929 4.448890 5.051557 4.263295 2.263445 5.292190 5.442848 4.720474 0.000000 4.455448 5.824572 4.271447 3.573075 2.729263 1.349189 7.072280 4.622994 5.729283 4.179118 2.263240 6.038212 6.353520 5.000942 2.335813 0.000000 5.151951 6.459974 5.269743 4.111778 2.406882 2.406933 6.758393 4.982367 5.849201 4.515683 2.673632 5.893590 6.258350 5.034558 1.379895 1.379866 0.000000 5.942619 6.958701 6.599991 4.778713 2.419804 4.220976 6.247280 5.391563 5.687064 5.208938 3.627457 5.634041 5.803319 5.335667 1.491810 3.717375 2.481836 0.000000 5.434519 6.829790 4.876371 4.778629 4.220829 2.419790 8.022263 5.694017 6.918388 5.061444 3.627278 7.049529 7.516596 5.852863 3.717314 1.491824 2.481692 4.963212 0.000000 2.349680 2.707399 3.485538 1.028443 2.486644 3.210014 6.757120 3.157811 3.559231 4.142393 2.067641 5.453040 4.748699 5.200110 3.811400 4.303517 4.609778 4.786779 5.603655 0.000000 2.891466 2.592420 4.201387 3.573749 4.432611 5.398057 4.568059 2.167989 1.086272 3.409076 4.374426 3.391377 2.140450 3.875811 5.569850 6.342060 6.477467 6.166662 7.587530 3.373091 0.000000 2.892034 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74090 1.22757 0.97512 1.00612 1.14843 0.41538 1.79844 1.80052 1.79984 0.20837 0.20804 0.20750 0.73358 0.75566 0.75081 0.39984 0.41892 0.28111 1.13255 0.85904 0.95835 1.01816 1.12171 1.12916 1.15308 0.39120 0.38695 0.41000 1.13257 0.85900 0.96229 1.01849 1.20371 1.20311 0.98921 0.41717 0.43606 0.29144 1.15930 0.83085 0.82349 0.83434 1.01655 1.10551 0.95933 0.31019 0.35423 0.20134 1.15972 0.83026 0.89117 0.72411 0.96673 0.92269 1.06352 0.24826 -0.07885 0.26457 1.15975 0.83019 0.89443 0.74445 0.87542 1.10058 0.96870 0.10112 0.19114 0.07881 1.15903 0.83141 0.81064 0.76043 1.08317 1.01479 1.05448 0.37294 0.29260 0.31966 1.17417 0.81388 0.73988 0.53236 0.89100 0.86895 0.92895 0.14135 -0.00445 0.09299 1.17437 0.81401 0.75483 0.53148 0.83619 0.89283 0.89443 0.08173 0.05965 0.18561 1.17436 0.81400 0.75598 0.51920 0.86681 0.87627 0.88288 0.18455 -0.01503 0.13958 1.17433 0.81417 0.77549 0.34039 0.82960 0.85922 0.87020 0.16175 0.05956 0.27308 1.17444 0.81405 0.77446 0.29024 0.84168 0.82166 0.90611 -0.01391 -0.01869 -0.13173 1.17427 0.81412 0.74622 0.52563 0.88260 0.88907 0.88729 0.22307 0.13631 0.11989 1.17427 0.81411 0.74519 0.52954 0.86568 0.90087 0.89351 0.13204 0.18844 0.16513 1.17442 0.81400 0.77863 0.29610 0.79772 0.89166 0.88096 0.13242 -0.09421 0.08695 1.17442 0.81399 0.77862 0.29975 0.79973 0.89092 0.87985 0.07347 0.04906 0.01291 1.17423 0.81402 0.74916 0.49078 0.85983 0.93023 0.89355 0.20488 0.17311 0.10009 1.17415 0.81427 0.72687 0.70855 0.93974 0.89537 0.92511 0.22372 0.16510 0.21445 1.17414 0.81427 0.72678 0.70931 0.91463 0.95547 0.89099 0.18491 0.25539 0.16126 0.48125 0.17657 0.51391 0.21352 0.51360 0.20373 0.51778 0.24725 0.51819 0.24740 0.51566 0.22647 0.51069 0.25448 0.50966 0.23208 0.51089 0.25714 0.50825 0.21895 0.51061 0.25620 0.51091 0.26069 0.49674 0.19360 0.49698 0.19442 -0.2175 -10.5865 0.0050 10.5887 -97.6904 -127.3707 -113.5465 9.0499 -2.9612 7.2680 15.1788 -14.5015 -0.6773 9.0499 -2.9612 7.2680 -13.3768 -156.9126 -2.3101 -11.4076 -96.6082 1.5243 2.4115 -27.6508 -7.4750 -2.1935 -3362.8118 -2422.8340 -918.6381 219.1256 -92.4274 214.5239 24.6916 22.8867 40.3234 -846.4823 -736.1369 -532.5132 -6.2231 86.1155 37.6813 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628405 0.000000 1.618972 2.828317 0.000000 1.858171 2.668066 2.863584 0.000000 4.072238 4.919419 4.538802 2.330692 0.000000 3.145332 4.607345 3.261933 2.361667 2.452009 0.000000 6.044141 6.722296 6.758635 6.823962 8.350155 6.542890 0.000000 1.858800 2.838056 2.848875 2.956394 4.970865 3.451577 4.186593 0.000000 2.803884 3.074571 4.068089 3.714054 5.776549 4.598775 3.727744 1.406713 0.000000 2.824164 4.108240 3.168533 3.761040 5.368670 3.305343 3.728978 1.406064 2.473751 0.000000 2.881201 4.002869 3.369696 1.389208 1.374688 1.365500 7.165635 3.665816 4.606845 4.018077 0.000000 4.654916 5.383099 5.415670 5.488577 7.134145 5.354382 1.389399 2.797195 2.460303 2.462086 5.905719 0.000000 4.114380 4.460064 5.207336 4.944352 6.813123 5.427731 2.445805 2.413983 1.404798 2.842818 5.647340 1.429199 0.000000 4.126642 5.222533 4.539367 4.980253 6.474076 4.391171 2.446464 2.411526 2.839743 1.404320 5.181310 1.429706 2.465935 0.000000 5.188550 6.202995 5.428725 3.570746 1.365843 2.803729 8.929691 5.900577 6.785016 6.028771 2.327515 7.806499 7.684079 7.030052 0.000000 4.501678 5.960929 4.414058 3.593117 2.799869 1.370340 7.294589 4.707802 5.832718 4.313747 2.322329 6.246677 6.509431 5.199244 2.438319 0.000000 5.394887 6.678967 5.402457 4.092779 2.424998 2.425838 8.478345 5.822410 6.842154 5.613715 2.704353 7.442415 7.582142 6.501592 1.421718 1.414894 0.000000 6.508534 7.339862 6.782144 4.784996 2.455852 4.314271 10.295139 7.311079 8.100969 7.514713 3.706303 9.201246 9.010266 8.491624 1.511108 3.843557 2.565237 0.000000 5.308794 6.888561 4.977420 4.808794 4.308755 2.447325 7.084186 5.168663 6.343288 4.366901 3.691602 6.205815 6.785379 4.996101 3.848433 1.510017 2.565991 5.130615 0.000000 2.430083 2.619677 3.476464 1.027568 2.481668 3.281457 7.584668 3.716952 4.242050 4.688129 2.080808 6.255472 5.534073 5.882522 3.841284 4.399186 4.653261 4.806679 5.713693 0.000000 2.907258 2.589194 4.358604 3.706593 5.855346 5.105029 4.626484 2.174682 1.094621 3.455902 4.822041 3.461385 2.184929 3.933797 6.996799 6.396774 7.265470 8.207801 7.093949 3.971701 0.000000 2.936487 4.441610 2.755623 3.768408 5.100817 2.818007 4.630049 2.169602 3.452583 1.093183 3.759240 3.464325 3.935491 2.187887 5.621723 3.692721 5.061060 7.132107 3.602100 4.753152 4.339768 0.000000 4.971626 5.039418 6.166626 5.725379 7.588694 6.400013 2.687874 3.411380 2.168251 3.938720 6.506218 2.190863 1.095917 3.459988 8.496346 7.476269 8.478325 9.753202 7.796484 6.191220 2.518641 5.031389 0.000000 4.990903 6.203811 5.149550 5.780572 7.043139 4.788959 2.687101 3.409136 3.935763 2.167424 5.778677 2.190377 3.459374 1.096035 7.425351 5.359179 6.702296 8.890220 4.842077 6.736587 5.029775 2.523863 4.366795 0.000000 6.453996 7.765633 6.365291 5.185708 3.412655 3.414276 9.185245 6.806321 7.831124 6.471327 3.797310 8.237472 8.486018 7.257271 2.191270 2.186118 1.092969 2.800724 2.807565 5.727590 8.300208 5.864975 9.381569 7.330834 0.000000 7.122246 8.012769 7.169443 5.509118 3.218043 4.838675 11.069833 8.018501 8.918020 8.128952 4.377860 9.966012 9.848840 9.145469 2.169561 4.197244 2.862070 1.105418 5.331159 5.554888 9.062319 7.620854 10.645846 9.469054 2.811054 0.000000 6.490549 7.090267 6.891431 4.704434 2.514230 4.780606 10.631894 7.449413 8.135638 7.848044 3.885484 9.489360 9.134180 8.882469 2.149831 4.587311 3.460053 1.100517 5.981379 4.490590 8.094712 7.551071 9.811875 9.393093 3.855596 1.796259 0.000000 7.183818 8.032495 7.570866 5.430491 3.172958 4.824474 10.392180 7.770014 8.467809 7.916493 4.335769 9.396805 9.252575 8.755870 2.167372 4.225497 2.912596 1.106070 5.386340 5.496132 8.608991 7.600590 9.943484 9.110995 2.912290 1.780459 1.793482 0.000000 5.305283 6.876527 5.159646 4.963308 4.794690 2.718796 6.130491 4.779209 5.839816 3.829261 4.014349 5.367102 6.081227 4.197923 4.487225 2.156377 3.304992 5.808519 1.104918 5.928166 6.687099 3.227215 7.065699 3.953500 3.602562 6.154442 6.616751 5.949695 0.000000 5.198207 6.811973 4.546202 5.008000 4.778794 2.757945 7.262770 5.175588 6.466703 4.292033 4.028893 6.344255 6.961293 5.014598 4.456433 2.154593 3.269031 5.766063 1.105132 5.927351 7.236087 3.341270 8.023387 4.804999 3.546541 5.854825 6.561011 6.173782 1.777414 0.000000 6.365446 7.924894 6.011810 5.721238 4.854317 3.383317 7.923958 6.246762 7.383566 5.431807 4.494374 7.142633 7.772540 5.958833 4.100137 2.174646 2.686802 5.152824 1.102239 6.566052 8.127521 4.680722 8.756697 5.706419 2.473528 5.210981 6.123701 5.277947 1.796423 1.794745 0.000000 6.621146 7.101042 7.474874 7.375488 8.955099 7.314724 1.016061 4.789275 4.055839 4.557513 7.817098 2.101031 2.659372 3.372567 9.592474 8.109276 9.234014 10.910420 7.988372 8.050757 4.787728 5.524881 2.467457 3.700632 9.961291 11.739431 11.184952 10.972532 7.036556 8.213661 8.821285 0.000000 6.626776 7.459452 7.160425 7.393497 8.777027 6.806503 1.015997 4.788584 4.555833 4.056357 7.586799 2.101033 3.371897 2.660103 9.232856 7.412157 8.633702 10.614206 6.995304 8.224476 5.521489 4.791946 3.701309 2.466726 9.251427 11.331922 11.042543 10.682652 5.987351 7.141482 7.761249 1.742849 0.000000 0.5170895 0.2087806 0.1741211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9354 LenP2D= 29519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.17D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.16141281027 -1231.06282227890 0.098590531375 -1231.56542833998 -0.502606061086 -1231.66807018535 -0.102641845370 -1231.79708586218 -0.129015676830 -1231.80954793897 -0.012462076789 -1231.81270311505 -0.003155176080 -1231.81318057768 -0.000477462632 -1231.81323911735 -0.000058539666 -1231.81324141630 -0.000002298950 -1231.81315118522 0.000090231079 -1231.81315212115 -0.000000935928 -1231.81315173173 0.000000389416 -1231.81315237727 -0.000000645535 -1231.81315239876 -0.000000021491 -1231.81315239983 -0.000000001072 -1231.81315240008 -0.000000000251 -1231.81315240010 -0.000000000023 -1231.81315240010 0.000000000005 -1231.81315240 19 1.228979042388e+03 -6.124596807979e+03 2.046656372252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.55652652e-02 -4.16504863e+00 1.96567229e-03 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 16 8 8 7 7 7 7 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 0.015918670 -0.086011445 0.019649879 -0.086745973 0.101919717 0.101398043 0.057407985 0.048615206 -0.142064066 0.044424027 -0.025338356 0.027944760 -0.005058799 -0.000967910 0.010397128 0.000394863 0.007605596 -0.004373715 0.009696071 0.015280309 0.002775365 -0.019934123 -0.034581522 -0.006744353 -0.006069395 -0.000964669 0.009785595 0.005602620 -0.005359084 -0.009034471 -0.018586836 0.038487257 0.011281211 -0.022844281 -0.037805188 -0.006478145 -0.003431169 0.011483379 0.014320335 0.013155817 0.004853738 -0.011588152 -0.004917127 -0.028346863 0.028088538 0.015666070 0.012799446 -0.033253309 0.003244595 -0.006354363 -0.001642681 -0.004282593 -0.003938630 0.008425835 0.002157284 0.007539271 -0.007081562 -0.004353949 0.000900544 -0.001591151 -0.000069562 0.006301592 0.003096611 0.003911681 0.005336136 -0.003330267 -0.004391250 -0.002067468 0.003235331 0.000359637 -0.003838447 -0.004578564 0.002986844 -0.004380051 -0.001686296 0.006071238 -0.004643358 0.001195851 -0.002660342 0.001626057 0.002700090 -0.000040610 -0.007018482 -0.003121380 -0.001396152 0.003846638 -0.000125194 0.007027764 -0.003157124 -0.000987400 0.000968099 -0.005679470 -0.005385007 -0.003136188 -0.002721758 0.001051331 -0.001074913 -0.003420699 -0.002280194 0.142064066 0.027797536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.89846786678 -1231.89848159217 -0.000013725391 -1231.89847303444 0.000008557728 -1231.89848197470 -0.000008940256 -1231.89848236194 -0.000000387248 -1231.89848237317 -0.000000011226 -1231.89848237644 -0.000000003272 -1231.89848237668 -0.000000000234 -1231.89848237668 -0.000000000006 -1231.89848238 9 1.226917808982e+03 -5.958456069447e+03 1.965349099219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.304866 -18.761333 -18.757298 -14.033638 -14.031103 -14.002515 -14.000271 -10.007018 -9.976139 -9.963226 -9.962537 -9.947183 -9.930728 -9.928450 -9.921801 -9.921172 -9.911968 -9.900370 -9.897548 -7.894791 -5.914411 -5.913531 -5.911895 -0.975650 -0.922176 -0.876897 -0.864698 -0.830976 -0.822908 -0.790481 -0.725369 -0.701868 -0.698609 -0.679180 -0.641574 -0.635018 -0.585814 -0.580771 -0.559654 -0.543044 -0.500488 -0.495606 -0.486566 -0.484879 -0.457252 -0.436928 -0.426575 -0.417076 -0.411306 -0.407745 -0.396484 -0.385110 -0.380303 -0.374112 -0.368518 -0.363809 -0.362538 -0.357914 -0.351430 -0.334875 -0.324854 -0.301752 -0.284127 -0.268705 -0.265725 -0.248578 -0.244923 -0.242919 -0.235553 -0.231674 -0.209503 -0.202568 -0.196238 -0.087237 -0.067984 -0.062382 -0.052967 -0.042801 -0.008047 0.013772 0.025288 0.043482 0.074012 0.081974 0.087761 0.089012 0.091094 0.097271 0.104973 0.107612 0.132715 0.139246 0.144283 0.148853 0.153762 0.160427 0.163686 0.169403 0.181122 0.184224 0.190908 0.206282 0.216736 0.222653 0.237673 0.245487 0.253165 0.257563 0.262701 0.263835 0.267635 0.276751 0.279357 0.294861 0.301706 0.307401 0.314563 0.327721 0.331331 0.335852 0.350849 0.353358 0.361660 0.365480 0.370580 0.373371 0.377920 0.383106 0.393816 0.399437 0.409103 0.413947 0.418247 0.423037 0.426556 0.433232 0.445125 0.445773 0.452470 0.463263 0.475237 0.480735 0.497621 0.511824 0.517556 0.552014 0.569554 0.574416 0.592509 0.597068 0.608712 0.615296 0.620232 0.641864 0.646530 0.656922 0.668205 0.672038 0.687831 0.715115 0.732676 0.745962 0.772854 0.781292 0.792858 0.804325 0.809019 0.824338 0.853837 0.873061 0.876836 0.883314 0.890688 0.898026 0.921524 0.927055 0.950907 0.961570 0.970703 0.985346 1.022000 1.031605 1.035999 1.049495 1.058612 1.066584 1.099894 1.111168 1.124582 1.156757 1.195694 1.215370 1.230409 1.284159 1.296039 1.320407 1.331711 1.381650 1.425538 1.446434 1.460479 1.481898 1.607449 5.067506 5.097899 5.149897 7.401056 22.260940 22.354920 22.446392 22.508152 22.520330 22.559975 22.613944 22.619212 22.636103 22.691422 22.704210 22.761787 31.469858 31.471503 31.542754 31.548288 41.441462 41.461552 191.642824 121.098507 29.118363 29.118759 22.044819 22.046833 22.045484 22.044872 15.957021 15.958080 15.956841 15.956635 15.953171 15.954868 15.954598 15.955103 15.955026 15.953493 15.955296 15.955275 18.408973 17.471803 17.476937 17.477844 2.540301 1.872231 2.846211 1.851900 1.990379 2.048590 1.617803 1.803003 1.900344 1.619289 1.535016 1.501582 2.310472 1.725144 1.419644 1.649368 1.881546 1.260333 1.394915 1.510962 1.712203 1.701495 2.215739 1.245179 1.606282 1.281645 1.095818 1.296884 2.260335 0.966964 1.405623 1.600475 1.163204 1.271773 1.296263 1.271550 1.290016 1.377003 1.278795 1.392759 1.725795 1.667280 1.807518 1.610827 2.138004 2.173196 2.329375 1.657009 1.908842 1.613418 3.108185 1.753351 2.240592 1.413409 1.947387 2.493707 2.727694 2.761916 1.430564 2.084505 1.150074 1.229179 1.302068 1.791376 1.130176 1.214031 1.266072 1.197712 1.145406 1.315006 1.226888 1.200313 1.463928 1.372846 1.165661 1.649799 1.111141 1.566235 0.959913 1.755838 1.356166 1.307738 1.272432 1.305142 1.238113 1.391927 1.464346 1.425955 1.338868 1.731222 1.443669 1.742321 1.560087 1.839755 1.737186 1.843029 1.883390 1.990995 1.956528 1.909328 1.688364 2.054079 1.501987 1.847629 2.209413 1.899038 1.956432 1.809083 2.236012 1.883710 2.342803 2.065893 2.326979 1.997247 2.331177 2.367025 1.904983 2.223635 2.206471 2.018423 2.591783 2.030302 2.206566 2.725585 3.576004 2.583030 2.176214 2.942961 3.072202 2.417105 2.278951 2.087000 2.284416 2.256427 2.129275 2.213495 2.474670 2.436647 2.324902 2.587671 2.700068 2.504969 2.696473 2.394379 2.603042 2.837913 2.869536 2.749201 2.936971 3.068458 2.890464 2.793666 2.847034 2.903976 2.964148 2.913565 2.779854 2.977518 3.136924 2.771833 2.794707 2.795931 2.543854 2.685393 2.671441 2.730960 2.908687 2.577736 2.713373 2.657988 2.690274 3.033495 3.491162 2.914076 3.415853 4.382315 3.834408 4.127711 3.819453 4.594211 13.859264 13.830189 13.869022 29.753275 57.409332 57.408669 57.402268 57.412465 57.409161 57.406553 57.392934 57.394976 57.385348 57.397175 57.387299 57.383716 80.070896 80.071271 80.073864 80.069365 105.854928 105.852610 495.418606 1.226917808982D+03 PT10336.500S 2017-04-14T05:43:54.000+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 S O O N N N N 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 1.123833 -0.560193 -0.513061 -0.595144 0.007821 0.055401 -0.699154 -0.179075 -0.225120 -0.198626 -0.157806 0.541693 -0.398471 -0.408773 0.241350 0.227285 -0.389873 -0.787322 -0.787164 0.342172 0.272572 0.282667 0.234971 0.234415 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22736 0.97799 1.00479 1.14577 0.58041 1.79680 1.79660 1.79674 0.20916 0.20935 0.20826 0.69687 0.69207 0.70596 0.42668 0.46740 0.32729 1.13286 0.85890 0.97912 1.01290 1.12265 1.15611 0.98698 0.44868 0.46094 0.38656 1.13287 0.85887 0.98253 1.01606 1.11240 1.10333 1.04362 0.42945 0.42335 0.39422 1.15939 0.83085 0.82720 0.83831 1.04186 1.04263 0.94980 0.30912 0.36697 0.25022 1.15974 0.83032 0.88707 0.73574 0.90053 0.91225 1.12128 0.02535 0.20839 0.29235 1.15969 0.83034 0.88151 0.75205 1.03663 0.92332 0.98904 0.23220 0.22176 0.03593 1.15902 0.83141 0.81158 0.75843 1.01382 1.13218 1.01035 0.27007 0.43862 0.26321 1.17438 0.81397 0.74598 0.56580 0.85408 0.84879 0.89355 0.05484 0.13801 -0.00081 1.17440 0.81406 0.75657 0.53957 0.87132 0.80566 0.93336 0.00146 0.13283 0.19474 1.17441 0.81401 0.76098 0.52497 0.93017 0.79480 0.88198 0.12609 0.12167 0.01698 1.17440 0.81431 0.78373 0.24288 0.83983 0.81336 0.88740 0.05706 0.11791 0.24468 1.17447 0.81412 0.77350 0.30632 0.86576 0.78612 0.89588 -0.08759 0.09614 -0.14034 1.17431 0.81417 0.74525 0.53879 0.90861 0.84538 0.88054 0.19935 0.21666 0.06899 1.17431 0.81416 0.74463 0.54358 0.87683 0.84849 0.91084 0.07876 0.23498 0.18753 1.17451 0.81406 0.77750 0.33569 0.83714 0.76615 0.92292 -0.02274 0.11415 0.03272 1.17450 0.81405 0.77832 0.32698 0.83917 0.76748 0.92416 0.06434 0.11514 -0.06774 1.17430 0.81410 0.74680 0.52064 0.89496 0.84863 0.90191 0.21538 0.26386 0.05582 1.17419 0.81430 0.72543 0.72132 0.90104 0.92568 0.91214 0.18102 0.21035 0.21135 1.17419 0.81429 0.72567 0.72119 0.93593 0.93143 0.86963 0.22617 0.22512 0.14877 0.47734 0.16192 0.50703 0.20918 0.50577 0.21156 0.51351 0.25588 0.51392 0.25717 0.51310 0.24617 0.50633 0.26127 0.50673 0.23671 0.50576 0.26141 0.50540 0.25365 0.50437 0.24546 0.51082 0.26557 0.49403 0.19160 0.49417 0.19186 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 S O O N N N N 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 0.989463 -0.545700 -0.496699 -0.616350 -0.073027 -0.062455 -0.688704 -0.088586 -0.223965 -0.146063 0.024427 0.515622 -0.392056 -0.414106 0.247900 0.263596 -0.436403 -0.776815 -0.772384 0.360743 0.283787 0.282665 0.230614 0.228912 0.240731 0.232405 0.256563 0.232825 0.240950 0.250174 0.223604 0.314366 0.313967 0.00000 -6.68708050e-01 -2.99577580e+00 -1.46864866e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6997 -7.6145 -3.7329 8.6490 -81.8198 -130.2734 -109.2962 7.2183 11.2698 4.4367 25.3100 -23.1436 -2.1664 7.2183 11.2698 4.4367 -69.3335 -40.6391 -90.4995 12.9949 -98.7243 -50.6958 -13.4401 -29.6853 -37.1294 -23.6530 -4234.2550 -1605.1383 -1671.1650 580.9249 -421.5200 390.4308 -219.7103 -561.2773 -130.6638 -998.2487 -1019.9968 -529.3364 38.5268 -126.8574 213.5676 0 -1231.8984824 8.844E-9 3.534E-5 18.817359,-17.2066845,-1.6106745,5.3666228,8.3788173,3.2985582 C01[X(C12H14N4O2S1)] -0.6687081 -2.9957758 -1.4686487 @ -0.000088149 -0.000041144 0.000201036 0.000017263 -0.000024869 -0.000045506 0.000089493 0.000101495 -0.000106727 -0.000009920 0.000024131 -0.000000382 0.000004040 -0.000027061 0.000012521 -0.000035487 0.000008625 0.000090656 -0.000007875 -0.000005563 -0.000007159 -0.000019911 -0.000041140 -0.000022755 -0.000010411 0.000031160 0.000008013 0.000015515 -0.000003689 0.000002142 -0.000007140 0.000014880 -0.000076829 0.000011393 0.000015942 0.000006010 -0.000005241 -0.000004280 -0.000005756 -0.000011952 -0.000012707 -0.000003081 0.000001814 0.000012380 0.000023096 0.000021516 -0.000039341 -0.000030777 -0.000003343 0.000034272 -0.000018165 0.000011509 0.000012232 -0.000012955 0.000013436 -0.000089199 0.000000435 0.000006681 -0.000028208 -0.000000409 0.000008249 0.000001510 0.000001276 -0.000000890 0.000006151 0.000000007 -0.000001779 0.000001754 -0.000002577 -0.000000437 0.000003440 -0.000001589 0.000000379 -0.000015408 0.000000725 0.000000570 -0.000018859 -0.000006453 0.000002636 -0.000001556 0.000001771 -0.000014711 -0.000009497 0.000011355 -0.000002365 0.000030385 0.000003279 0.000008082 0.000023174 -0.000019584 0.000006230 0.000030741 0.000000758 0.000000114 0.000004195 0.000000061 0.000000686 0.000006056 -0.000002438 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000005327 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28576.inp" -scrdir="/scratch/" chk=000005327-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 000005327 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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| 0.000242 0.000051 0.085344 0.030092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.087809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.2906384409 226 524 226 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 33 33 33 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628404 0.000000 1.618973 2.828318 0.000000 1.858171 2.668066 2.863584 0.000000 4.072238 4.919419 4.538802 2.330692 0.000000 3.145332 4.607345 3.261933 2.361667 2.452010 0.000000 6.044141 6.722295 6.758636 6.823962 8.350155 6.542890 0.000000 1.858800 2.838055 2.848876 2.956393 4.970865 3.451577 4.186594 0.000000 2.803884 3.074570 4.068089 3.714053 5.776549 4.598775 3.727745 1.406712 0.000000 2.824165 4.108240 3.168534 3.761040 5.368670 3.305343 3.728978 1.406065 2.473751 0.000000 2.881201 4.002869 3.369696 1.389208 1.374688 1.365500 7.165635 3.665816 4.606844 4.018077 0.000000 4.654916 5.383099 5.415671 5.488577 7.134145 5.354382 1.389399 2.797196 2.460303 2.462086 5.905719 0.000000 4.114380 4.460064 5.207337 4.944352 6.813123 5.427731 2.445805 2.413984 1.404798 2.842818 5.647340 1.429199 0.000000 4.126643 5.222532 4.539367 4.980252 6.474076 4.391171 2.446464 2.411526 2.839743 1.404320 5.181310 1.429706 2.465934 0.000000 5.188550 6.202995 5.428725 3.570746 1.365843 2.803729 8.929692 5.900576 6.785016 6.028771 2.327515 7.806500 7.684079 7.030053 0.000000 4.501679 5.960929 4.414058 3.593117 2.799868 1.370340 7.294590 4.707802 5.832718 4.313747 2.322329 6.246678 6.509430 5.199245 2.438318 0.000000 5.394887 6.678967 5.402457 4.092780 2.424999 2.425838 8.478345 5.822410 6.842154 5.613715 2.704354 7.442415 7.582142 6.501593 1.421718 1.414893 0.000000 6.508534 7.339862 6.782144 4.784996 2.455851 4.314270 10.295139 7.311079 8.100968 7.514713 3.706303 9.201246 9.010266 8.491624 1.511108 3.843556 2.565238 0.000000 5.308795 6.888561 4.977421 4.808795 4.308755 2.447326 7.084186 5.168663 6.343288 4.366902 3.691602 6.205816 6.785380 4.996102 3.848434 1.510017 2.565991 5.130615 0.000000 2.430083 2.619678 3.476465 1.027568 2.481668 3.281457 7.584669 3.716951 4.242050 4.688129 2.080808 6.255472 5.534073 5.882522 3.841284 4.399186 4.653261 4.806679 5.713693 0.000000 2.907259 2.589194 4.358605 3.706593 5.855347 5.105029 4.626484 2.174683 1.094622 3.455902 4.822041 3.461385 2.184929 3.933797 6.996799 6.396774 7.265470 8.207801 7.093950 3.971701 0.000000 2.936488 4.441610 2.755623 3.768408 5.100817 2.818007 4.630049 2.169602 3.452583 1.093183 3.759241 3.464325 3.935491 2.187888 5.621723 3.692721 5.061060 7.132108 3.602101 4.753153 4.339768 0.000000 4.971625 5.039417 6.166627 5.725379 7.588694 6.400013 2.687874 3.411380 2.168252 3.938720 6.506218 2.190863 1.095917 3.459987 8.496347 7.476269 8.478326 9.753202 7.796484 6.191220 2.518641 5.031390 0.000000 4.990904 6.203811 5.149550 5.780573 7.043140 4.788959 2.687101 3.409137 3.935763 2.167424 5.778678 2.190377 3.459374 1.096036 7.425352 5.359179 6.702296 8.890220 4.842078 6.736587 5.029776 2.523864 4.366795 0.000000 6.453996 7.765632 6.365291 5.185708 3.412654 3.414276 9.185245 6.806321 7.831123 6.471327 3.797310 8.237472 8.486017 7.257271 2.191270 2.186118 1.092969 2.800724 2.807565 5.727589 8.300208 5.864975 9.381569 7.330834 0.000000 7.122247 8.012769 7.169444 5.509119 3.218043 4.838675 11.069833 8.018501 8.918020 8.128953 4.377860 9.966012 9.848840 9.145470 2.169561 4.197244 2.862070 1.105419 5.331159 5.554888 9.062320 7.620855 10.645846 9.469055 2.811054 0.000000 6.490549 7.090267 6.891432 4.704435 2.514230 4.780607 10.631895 7.449413 8.135638 7.848045 3.885485 9.489361 9.134180 8.882470 2.149832 4.587311 3.460054 1.100517 5.981379 4.490590 8.094713 7.551071 9.811875 9.393094 3.855596 1.796260 0.000000 7.183818 8.032495 7.570866 5.430491 3.172957 4.824474 10.392180 7.770013 8.467808 7.916492 4.335769 9.396805 9.252574 8.755871 2.167372 4.225497 2.912596 1.106070 5.386340 5.496132 8.608992 7.600591 9.943484 9.110995 2.912290 1.780459 1.793482 0.000000 5.305283 6.876526 5.159646 4.963308 4.794690 2.718795 6.130491 4.779210 5.839816 3.829261 4.014349 5.367103 6.081227 4.197924 4.487225 2.156377 3.304991 5.808518 1.104918 5.928166 6.687100 3.227215 7.065700 3.953500 3.602562 6.154441 6.616751 5.949695 0.000000 5.198207 6.811972 4.546201 5.007999 4.778794 2.757944 7.262770 5.175588 6.466702 4.292032 4.028893 6.344255 6.961293 5.014598 4.456433 2.154593 3.269031 5.766062 1.105132 5.927351 7.236087 3.341269 8.023387 4.805000 3.546541 5.854825 6.561012 6.173782 1.777414 0.000000 6.365446 7.924893 6.011809 5.721238 4.854317 3.383316 7.923958 6.246761 7.383565 5.431806 4.494373 7.142633 7.772539 5.958833 4.100137 2.174645 2.686801 5.152824 1.102237 6.566052 8.127521 4.680722 8.756697 5.706419 2.473528 5.210981 6.123702 5.277947 1.796422 1.794745 0.000000 6.621147 7.101042 7.474875 7.375488 8.955099 7.314724 1.016061 4.789276 4.055840 4.557514 7.817098 2.101031 2.659372 3.372567 9.592475 8.109277 9.234014 10.910420 7.988373 8.050757 4.787728 5.524882 2.467458 3.700632 9.961291 11.739432 11.184953 10.972533 7.036557 8.213661 8.821285 0.000000 6.626776 7.459452 7.160426 7.393496 8.777027 6.806502 1.015997 4.788585 4.555833 4.056356 7.586799 2.101033 3.371897 2.660103 9.232857 7.412158 8.633701 10.614206 6.995304 8.224476 5.521489 4.791946 3.701309 2.466726 9.251427 11.331922 11.042544 10.682652 5.987351 7.141481 7.761248 1.742848 0.000000 C12H14N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,9,10,17,15,16,12,8,11,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s4s5s6;s7;s9s12;s10s12;s5;s6;s15s16;s15;s16;s4;s9;s10;s13;s14;s17;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5170894 0.2087806 0.1741211 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= 10731 NPrTT= 54396 LenC2= 9354 LenP2D= 29519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.17D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.21354280267 -1230.75981468528 0.453728117390 -1231.29367231605 -0.533857630767 -1231.67016202414 -0.376489708092 -1231.80514584441 -0.134983820273 -1231.86639523322 -0.061249388803 -1231.89337381036 -0.026978577146 -1231.89767925023 -0.004305439872 -1231.89831268885 -0.000633438614 -1231.89840074928 -0.000088060427 -1231.89840842200 -0.000007672721 -1231.89847869591 -0.000070273914 -1231.89847737261 0.000001323303 -1231.89847927057 -0.000001897959 -1231.89847932753 -0.000000056967 -1231.89847940306 -0.000000075524 -1231.89847942741 -0.000000024355 -1231.89847942819 -0.000000000782 -1231.89847942833 -0.000000000138 -1231.89847942836 -0.000000000030 -1231.89847943 20 1.226917775965e+03 -5.958455883940e+03 1.965348990106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.94D+02 1.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.68D+02 2.25D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.38D-01 1.18D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.92D-04 2.22D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.31D-08 3.06D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.79D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.066 -10.466 202.115 -9.381 -17.042 139.520 425.685 -18.882 439.718 -33.276 -66.721 316.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2387.400S 2017-04-14T05:54:09.000+02:00 -88.30487 -18.76133 -18.75731 -14.03363 -14.03110 -14.00252 -14.00027 -10.00702 -9.97614 -9.96323 -9.96254 -9.94717 -9.93073 -9.92844 -9.92180 -9.92117 -9.91197 -9.90037 -9.89755 -7.89479 -5.91441 -5.91353 -5.91190 -0.97565 -0.92218 -0.87690 -0.86470 -0.83098 -0.82291 -0.79047 -0.72537 -0.70187 -0.69861 -0.67918 -0.64158 -0.63502 -0.58581 -0.58077 -0.55965 -0.54304 -0.50048 -0.49560 -0.48657 -0.48488 -0.45725 -0.43693 -0.42657 -0.41707 -0.41131 -0.40775 -0.39648 -0.38511 -0.38031 -0.37411 -0.36852 -0.36381 -0.36254 -0.35792 -0.35143 -0.33488 -0.32485 -0.30175 -0.28413 -0.26871 -0.26573 -0.24858 -0.24492 -0.24292 -0.23556 -0.23168 -0.20950 -0.20257 -0.19624 -0.08724 -0.06799 -0.06238 -0.05296 -0.04280 -0.00805 0.01376 0.02529 0.04348 0.07401 0.08197 0.08776 0.08901 0.09110 0.09727 0.10497 0.10761 0.13271 0.13924 0.14429 0.14885 0.15376 0.16042 0.16368 0.16940 0.18112 0.18421 0.19092 0.20628 0.21670 0.22265 0.23764 0.24549 0.25316 0.25755 0.26270 0.26383 0.26763 0.27673 0.27936 0.29486 0.30171 0.30742 0.31455 0.32773 0.33132 0.33585 0.35086 0.35337 0.36166 0.36549 0.37057 0.37339 0.37792 0.38311 0.39382 0.39941 0.40912 0.41395 0.41823 0.42303 0.42658 0.43322 0.44514 0.44579 0.45246 0.46329 0.47524 0.48069 0.49762 0.51184 0.51757 0.55202 0.56952 0.57441 0.59250 0.59707 0.60871 0.61532 0.62022 0.64185 0.64657 0.65691 0.66819 0.67202 0.68783 0.71513 0.73269 0.74599 0.77285 0.78131 0.79284 0.80433 0.80901 0.82432 0.85383 0.87306 0.87684 0.88332 0.89068 0.89805 0.92151 0.92705 0.95090 0.96156 0.97068 0.98534 1.02201 1.03161 1.03597 1.04949 1.05861 1.06657 1.09989 1.11118 1.12457 1.15675 1.19569 1.21537 1.23041 1.28417 1.29604 1.32041 1.33170 1.38166 1.42553 1.44643 1.46051 1.48190 1.60746 5.06749 5.09788 5.14992 7.40106 22.26094 22.35492 22.44639 22.50815 22.52033 22.55997 22.61395 22.61921 22.63610 22.69142 22.70420 22.76179 31.46986 31.47151 31.54275 31.54828 41.44146 41.46155 191.64282 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 S O O N N N N 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 0.989247 -0.545665 -0.496661 -0.616378 -0.072983 -0.062434 -0.688741 -0.088387 -0.224041 -0.146010 0.024519 0.515702 -0.391968 -0.414227 0.247852 0.263515 -0.436373 -0.776831 -0.772395 0.360740 0.283822 0.282566 0.230584 0.228931 0.240710 0.232407 0.256578 0.232830 0.240961 0.250186 0.223612 0.314365 0.313967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C C C C C C C 0.989247 -0.545665 -0.496661 -0.255639 -0.072983 -0.062434 -0.060409 -0.088387 0.059781 0.136557 0.024519 0.515702 -0.161384 -0.185295 0.247852 0.263515 -0.195663 -0.055016 -0.057637 0.00000 7.44592171e-01 -3.08928460e+00 -1.21670413e+00 2.58065557e+02 -1.04659089e+01 2.02114994e+02 -9.38139161e+00 -1.70419178e+01 1.39519837e+02 -61.9205 -12.0129 -6.2905 -0.0014 0.0007 0.0009 5.5780 18.1822 29.5997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.9069 17.5752 29.5201 48.3636 68.7871 83.5594 85.4444 133.0902 148.7240 165.7602 184.2283 209.6720 223.4347 229.7292 246.8089 281.1824 294.3613 325.4981 387.5538 404.9485 408.8592 412.4492 413.3854 426.6975 452.1680 519.0166 526.1440 535.2788 545.0620 555.6742 600.5880 622.1785 631.3981 667.7406 701.5300 720.6681 788.5188 800.5628 809.6069 815.8819 832.7379 861.9438 909.8731 938.1705 945.0575 960.8536 963.9560 965.9097 981.5165 1015.2481 1022.8452 1047.3398 1048.7206 1050.5821 1074.9402 1131.7263 1165.2904 1184.2001 1213.1020 1287.7198 1301.9995 1321.6498 1349.1104 1386.8298 1390.4105 1396.8430 1400.4044 1434.4724 1436.8586 1454.7494 1456.0317 1466.8477 1470.1186 1489.3743 1531.5394 1558.7686 1586.8075 1613.4804 1649.1843 2988.0774 2990.4510 3067.9131 3076.1921 3104.4586 3121.2122 3134.2977 3137.0503 3164.7212 3165.9979 3181.9679 3509.9512 3562.6545 3701.7369 1.0222 4.8381 4.0789 4.0711 7.2745 3.0754 1.2336 7.2989 5.4382 3.0996 6.6970 7.7465 5.3748 8.0528 7.3917 2.8297 6.3601 5.7570 3.4620 3.5522 1.0536 3.6191 3.8529 1.4122 5.3814 2.8316 2.8298 1.8779 4.6816 3.5760 6.2549 6.9008 3.5306 5.7798 2.7848 2.9166 6.4337 5.9427 1.3027 8.2840 1.8361 1.2798 4.2027 5.5590 1.3936 2.3413 2.0074 2.7272 5.0791 1.4851 1.4436 1.5865 1.6422 2.5105 2.9037 1.1985 1.7380 1.1195 2.0136 2.8390 1.2923 2.6191 4.6202 1.5566 1.3980 1.8407 5.3154 3.6522 3.1718 1.4837 1.0481 1.0469 1.1547 2.8952 4.8081 5.4641 7.3949 4.8544 1.2213 1.0381 1.0366 1.0970 1.0973 1.1002 1.0987 1.0900 1.0893 1.0959 1.0933 1.0948 1.0773 1.0453 1.1040 0.0023 0.0009 0.0021 0.0056 0.0203 0.0127 0.0053 0.0762 0.0709 0.0502 0.1339 0.2006 0.1581 0.2504 0.2653 0.1318 0.3247 0.3594 0.3064 0.3432 0.1038 0.3627 0.3879 0.1515 0.6482 0.4494 0.4616 0.3170 0.8195 0.6506 1.3293 1.5739 0.8293 1.5184 0.8075 0.8925 2.3569 2.2440 0.5031 3.2490 0.7502 0.5602 2.0499 2.8828 0.7334 1.2735 1.0990 1.4992 2.8829 0.9019 0.8899 1.0253 1.0641 1.6326 1.9769 0.9044 1.3905 0.9249 1.7459 2.7737 1.2907 2.6955 4.9545 1.7640 1.5924 2.1160 6.1418 4.4278 3.8582 1.8500 1.3092 1.3272 1.4704 3.7838 6.6447 7.8222 10.9706 7.4459 1.9572 5.4612 5.4620 6.0834 6.1180 6.2475 6.3061 6.3089 6.3163 6.4667 6.4567 6.5312 7.8197 7.8168 8.9132 0.3798 1.3154 0.7230 0.7237 0.4268 1.0903 0.4824 0.4803 4.4243 0.0035 2.7706 0.7928 3.1168 9.8471 0.6785 1.1775 27.7449 10.1226 9.4053 4.9985 1.2073 18.7719 22.6965 240.2328 255.3087 21.5603 56.7754 49.7723 4.0539 0.4254 11.9615 0.5607 10.2116 83.9967 177.7320 12.1481 4.9108 44.4853 1.7380 100.9193 79.3238 16.7741 0.6282 36.9272 1.0826 21.0458 3.5260 25.4347 7.8527 4.1866 1.5992 2.6020 14.8453 60.3693 25.6883 12.3397 2.2018 46.7983 6.0936 9.8706 4.2548 71.8250 147.9668 33.0748 90.0918 13.0174 6.5181 8.1403 88.3346 401.7756 16.8312 15.8600 18.5299 72.1059 316.6494 207.1754 13.1949 170.4041 260.4408 15.5112 11.5842 15.1390 11.1212 23.2037 8.8200 14.1856 14.4110 6.9909 7.6282 4.8127 80.1668 109.0694 24.7484 16 8 8 7 7 7 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.04 0.58 0.17 0.19 -0.18 -0.44 -0.29 -0.35 0.40 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 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