Gaussian 09 GINC-KIMIK2035 CBGUSER 000291470 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.22699999999986 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21885.inp" -scrdir="/scratch/" chk=000291470.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 000291470 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 32 16 16 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 3 4 8 6 20 7 15 16 9 10 11 12 13 14 11 21 12 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 35 1.4491 1.4438 1.7224 1.7264 1.4222 1.0276 1.4529 1.4952 1.4911 1.4094 1.4098 1.4104 1.4045 1.3995 1.3983 1.3907 1.0958 1.3944 1.0871 1.0913 1.0886 1.3973 1.0965 1.3984 1.0955 1.1022 1.1016 1.1 1.1031 1.1024 1.0997 1.3997 1.089 1.3989 1.0894 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 15 4 4 9 5 5 11 1 1 13 6 6 11 6 6 12 7 7 9 7 7 10 8 8 17 8 8 18 5 5 5 27 27 28 5 5 5 30 30 31 13 13 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 6 20 20 15 16 16 9 10 10 11 12 12 13 14 14 11 21 21 12 22 22 9 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 120.88 102.7523 109.5752 109.2321 109.3412 103.5455 125.881 118.6779 115.2972 111.3744 113.9817 111.0015 121.6827 118.5416 119.7731 116.1712 124.5028 119.2737 119.4571 120.4393 120.102 119.7876 120.9507 119.2212 120.0153 120.4155 119.5692 120.6963 119.4847 119.8189 120.4245 120.5309 119.0445 120.0088 120.1035 119.8858 119.9626 120.4309 119.6058 109.4304 108.765 114.356 107.3344 108.1081 108.6208 108.1395 109.274 115.1865 107.0768 108.1787 108.6871 119.842 120.0308 120.1271 119.8866 119.9387 120.1746 120.1966 119.892 119.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 1 1 14 14 1 1 13 13 6 6 21 21 6 6 22 22 8 8 25 25 8 8 26 26 13 13 33 33 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 6 20 6 20 13 14 13 14 13 14 9 10 9 10 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 17 25 17 25 18 26 18 26 7 23 7 23 7 24 7 24 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -170.2479 5.1725 -40.7329 134.6875 75.681 -108.8986 -11.4039 168.1297 -146.0013 33.5323 97.6617 -82.8047 18.8843 -160.526 -156.672 23.9177 79.4359 -103.2211 -154.028 23.3149 -54.0172 -170.9872 67.4137 177.8294 60.8594 -60.7398 168.6761 52.4496 -70.2022 -64.5934 179.1801 56.5282 -177.62 4.7133 1.7832 -175.8835 178.512 -1.4879 -0.9098 179.0903 176.9751 -2.9821 -0.5148 179.528 -175.8682 4.0731 1.398 -178.6607 179.9059 0.4168 0.3707 -179.1184 -179.968 -0.2766 -0.4374 179.254 -1.0712 178.8859 176.636 -3.4069 -0.6867 179.3712 179.3132 -0.6289 -0.0581 -179.9273 179.4322 -0.4371 0.1915 -179.8485 -179.5025 0.4575 -0.1877 179.929 179.6814 -0.2019 0.121 -179.9957 -179.8389 0.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9893 LenP2D= 31374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.12D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00135 0.00322 0.00582 0.01179 0.01237 0.01749 0.01779 0.01855 0.01927 0.02011 0.02021 0.02062 0.02088 0.02099 0.02105 0.02106 0.02108 0.02110 0.02114 0.02122 0.02128 0.02156 0.02188 0.02240 0.02372 0.04825 0.06988 0.07051 0.07123 0.07275 0.08122 0.10691 0.10884 0.13483 0.14907 0.15848 0.15902 0.15962 0.15997 0.15999 0.16001 0.16005 0.16006 0.16018 0.16048 0.16080 0.16162 0.16227 0.16378 0.17705 0.19781 0.21914 0.22005 0.22064 0.22401 0.22874 0.23492 0.24363 0.24856 0.25046 0.25528 0.26656 0.28379 0.32729 0.33306 0.33377 0.33442 0.33485 0.33670 0.33717 0.33842 0.34071 0.34204 0.34216 0.34637 0.34721 0.34890 0.34932 0.35047 0.35187 0.39632 0.40629 0.41324 0.41658 0.41899 0.43162 0.43494 0.43785 0.44957 0.45697 0.45797 0.45834 0.46476 0.47577 0.49240 0.56876 0.69049 0.96842 RFO step: Lambda=-3.68531451D-07. 1 2 3 0.00167492 0.00000127 0.00000000 0.00000112 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.09296 3.10295 4.20186 3.60486 2.63483 1.97381 2.62939 2.78199 2.78067 2.71133 2.71321 2.71679 2.71905 2.65695 2.65694 2.63776 2.06606 2.64029 2.07495 2.06512 2.06584 2.67313 2.06995 2.67376 2.06921 2.09295 2.07998 2.09346 2.07986 2.09424 2.09347 2.67526 2.06992 2.67479 2.06998 2.07042 2.12663 1.90743 1.85108 1.80736 1.84172 1.92539 1.91212 1.71847 1.95131 2.09793 2.10068 2.08457 2.05382 2.17615 2.05317 2.11375 2.11181 2.05763 2.06040 2.06584 2.15693 2.11611 2.05859 2.10848 2.11873 2.07837 2.08579 2.11218 2.09883 2.07217 2.10707 2.09854 2.07751 2.05637 2.09645 2.12976 2.05545 2.09741 2.12986 1.94659 1.90955 1.94792 1.88533 1.88723 1.88514 1.90931 1.95082 1.94621 1.88420 1.88333 1.88770 2.09710 2.08851 2.09754 2.09786 2.08804 2.09724 2.10261 2.08989 2.09061 -2.94445 1.29970 -0.65362 -2.69266 1.31001 -0.72903 -0.39113 2.75426 -2.66928 0.47612 1.67248 -1.46531 1.33399 -1.81780 -3.06292 0.06848 -0.01887 3.12258 3.12714 -0.01459 -1.04119 -3.12594 1.07188 2.09602 0.01127 -2.07409 -3.10876 1.08857 -1.02687 0.03723 -2.04863 2.11911 3.10034 -0.04000 -0.03178 3.11106 -3.07085 0.04439 0.06054 -3.10740 -3.12071 0.01490 0.02102 -3.12656 -3.13400 -0.00472 0.00745 3.13673 -3.13288 0.04512 0.00470 -3.10049 3.12998 -0.04399 -0.00758 3.10162 -0.00828 3.13921 3.13203 -0.00367 -0.04904 3.10471 3.11901 -0.01042 0.00446 -3.12804 3.10891 -0.02359 0.00132 3.13348 -3.10724 0.02491 -0.01049 -3.13939 3.12195 -0.00695 0.00752 3.13641 -3.12458 0.00431 0.00015 0.00031 -0.00007 -0.00026 -0.00001 0.00001 0.00007 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00008 0.00002 0.00005 -0.00006 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00015 0.00017 -0.00088 -0.00019 -0.00003 -0.00006 0.00006 -0.00003 0.00009 0.00009 -0.00003 0.00004 0.00003 0.00008 -0.00008 -0.00003 -0.00007 -0.00003 -0.00002 -0.00002 -0.00006 0.00001 -0.00006 0.00000 -0.00001 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0.00047 0.00037 0.00000 -0.00010 -0.00047 -0.00047 0.00000 0.00001 -0.00001 -0.00012 0.00000 -0.00011 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00009 0.00009 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00010 0.00006 -0.00001 0.00003 0.00002 0.00006 0.00012 0.00026 -0.00001 -0.00051 -0.00001 -0.00001 0.00012 -0.00001 -0.00007 -0.00006 -0.00003 0.00004 -0.00003 0.00000 0.00004 0.00005 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00002 0.00007 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00023 0.00021 0.00008 -0.00018 0.00000 0.00014 -0.00029 0.00011 -0.00021 0.00009 0.00001 -0.00010 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00007 0.00005 0.00002 -0.00002 0.00010 -0.00009 0.00001 0.00002 -0.00002 0.00003 0.00007 -0.00010 0.00002 0.00006 -0.00009 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00010 0.00000 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00018 -0.00016 0.00001 -0.00001 -0.00001 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0.00000 -0.00005 -0.00035 -0.00054 0.00006 -0.00013 -0.00020 -0.00038 -0.00016 -0.00034 0.00006 0.00035 -0.00004 0.00025 -0.00002 0.00006 0.00003 0.00012 -0.00011 -0.00002 0.00009 0.00018 -0.00002 0.00004 -0.00011 -0.00004 0.00009 0.00003 0.00000 -0.00007 3.09310 3.10336 4.20201 3.60347 2.63463 1.97378 2.62945 2.78203 2.78057 2.71135 2.71327 2.71680 2.71905 2.65698 2.65706 2.63773 2.06604 2.64026 2.07495 2.06510 2.06584 2.67311 2.06995 2.67373 2.06920 2.09298 2.07997 2.09343 2.07988 2.09430 2.09344 2.67524 2.06991 2.67478 2.06998 2.07042 2.12648 1.90788 1.85129 1.80642 1.84183 1.92575 1.91184 1.71871 1.95125 2.09792 2.10071 2.08453 2.05377 2.17617 2.05321 2.11375 2.11177 2.05767 2.06054 2.06580 2.15684 2.11606 2.05851 2.10861 2.11870 2.07829 2.08589 2.11218 2.09877 2.07222 2.10704 2.09850 2.07758 2.05643 2.09642 2.12974 2.05547 2.09733 2.12990 1.94669 1.90950 1.94784 1.88540 1.88723 1.88510 1.90932 1.95104 1.94607 1.88426 1.88322 1.88767 2.09708 2.08854 2.09753 2.09786 2.08807 2.09722 2.10264 2.08988 2.09060 -2.94253 1.30168 -0.65223 -2.69121 1.31121 -0.72777 -0.39153 2.75425 -2.66969 0.47609 1.67293 -1.46447 1.33348 -1.81800 -3.06333 0.06837 -0.01982 3.12120 3.12807 -0.01410 -1.04176 -3.12664 1.07132 2.09359 0.00871 -2.07652 -3.10714 1.08997 -1.02548 0.04070 -2.04537 2.12236 3.10030 -0.04008 -0.03211 3.11069 -3.07076 0.04458 0.06095 -3.10690 -3.12047 0.01532 0.02168 -3.12572 -3.13417 -0.00518 0.00687 3.13586 -3.13247 0.04548 0.00470 -3.10054 3.12963 -0.04453 -0.00752 3.10150 -0.00848 3.13883 3.13186 -0.00401 -0.04898 3.10506 3.11897 -0.01017 0.00444 -3.12798 3.10894 -0.02347 0.00122 3.13346 -3.10716 0.02509 -0.01052 -3.13935 3.12185 -0.00699 0.00761 3.13644 -3.12459 0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000036 0.005574 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.788882e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 3 4 8 6 20 7 15 16 9 10 11 12 13 14 11 21 12 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 35 1.6367 1.642 2.2235 1.9076 1.3943 1.0445 1.3914 1.4722 1.4715 1.4348 1.4358 1.4377 1.4389 1.406 1.406 1.3958 1.0933 1.3972 1.098 1.0928 1.0932 1.4146 1.0954 1.4149 1.095 1.1075 1.1007 1.1078 1.1006 1.1082 1.1078 1.4157 1.0954 1.4154 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 6 7 7 15 4 4 9 5 5 11 1 1 13 6 6 11 6 6 12 7 7 9 7 7 10 8 8 17 8 8 18 5 5 5 27 27 28 5 5 5 30 30 31 13 13 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 6 20 20 15 16 16 9 10 10 11 12 12 13 14 14 11 21 21 12 22 22 9 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 121.8469 109.2877 106.0592 103.5539 105.5228 110.3169 109.5566 98.4612 111.802 120.2023 120.36 119.4371 117.6752 124.6843 117.6381 121.1087 120.9978 117.8935 118.0524 118.3641 123.5831 121.2444 117.9486 120.8069 121.3942 119.0818 119.5069 121.0188 120.2539 118.7265 120.726 120.2375 119.0328 117.8213 120.118 122.0264 117.7684 120.1727 122.0319 111.5312 109.4091 111.6077 108.0213 108.1305 108.0108 109.3955 111.7738 111.5097 107.9569 107.907 108.1575 120.1547 119.6628 120.1804 120.1985 119.6361 120.1632 120.4708 119.742 119.7832 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 1 1 14 14 1 1 13 13 6 6 21 21 6 6 22 22 8 8 25 25 8 8 26 26 13 13 33 33 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 6 20 6 20 13 14 13 14 13 14 9 10 9 10 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 17 25 17 25 18 26 18 26 7 23 7 23 7 24 7 24 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -168.7044 74.4673 -37.4497 -154.2779 75.0581 -41.7702 -22.4102 157.8075 -152.9382 27.2795 95.8261 -83.9562 76.4322 -104.1523 -175.4921 3.9234 -1.0813 178.9104 179.1722 -0.8361 -59.6556 -179.1031 61.4143 120.0933 0.6457 -118.8369 -178.1187 62.3703 -58.8355 2.1329 -117.3781 121.4161 177.6366 -2.2918 -1.8209 178.2508 -175.9468 2.5433 3.4689 -178.041 -178.8036 0.8534 1.2044 -179.1386 -179.5652 -0.2704 0.4268 179.7216 -179.5009 2.585 0.2691 -177.645 179.3349 -2.5207 -0.4345 177.71 -0.4745 179.8634 179.4519 -0.2103 -2.8098 177.887 178.7063 -0.5968 0.2555 -179.2232 178.1273 -1.3514 0.0758 179.5349 -178.032 1.4272 -0.6013 -179.8741 178.8748 -0.398 0.4307 179.7032 -179.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22699999999986 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449127 0.000000 1.443806 2.516388 0.000000 1.722375 2.483634 2.586391 0.000000 6.823486 8.053191 6.647487 5.680749 0.000000 2.803710 3.847892 3.161607 1.422234 4.259687 0.000000 5.437534 6.625363 5.371045 4.232384 1.452924 2.810917 0.000000 1.726412 2.599400 2.591552 2.709238 7.008532 3.457113 5.729881 0.000000 3.206226 4.500289 2.940955 2.472767 3.724033 1.409361 2.434276 3.767026 0.000000 4.047619 4.898792 4.562281 2.434402 3.789122 1.409799 2.429091 4.508943 2.438669 0.000000 4.581628 5.883887 4.239510 3.734553 2.430604 2.422312 1.410399 4.945144 1.390663 2.800588 0.000000 5.209368 6.197926 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6.186516 3.385431 8.984604 5.354332 5.821708 3.959490 4.574097 10.276650 8.252156 1.100679 2.572684 10.868308 8.993931 10.282713 8.158763 6.014843 6.730572 3.611715 4.729004 10.915962 7.309650 1.786731 0.000000 7.617679 9.000834 6.768022 6.483262 2.143748 5.216677 2.824615 8.429021 4.189137 5.184659 2.869319 4.188401 9.718959 7.950611 1.107809 3.279239 10.512855 8.916668 10.148753 7.201820 4.694169 6.203097 2.325649 4.684077 10.208002 7.032598 1.793736 1.786832 0.000000 8.695692 10.261052 8.117466 7.572924 2.110027 6.187478 3.385774 8.818128 5.822408 5.356254 4.573436 3.960305 9.966974 8.010352 2.572445 1.100614 10.358399 8.507293 9.684018 7.931457 6.737925 6.004378 4.728749 3.612404 10.675196 7.233287 3.359890 2.127527 3.327404 0.000000 7.530491 9.124654 7.106002 6.581651 2.145505 5.248190 2.835674 7.371403 5.200452 4.213086 4.195413 2.887726 8.449966 6.489372 3.272334 1.108226 8.719904 6.852333 7.986706 6.808210 6.217327 4.702428 4.683479 2.340498 9.226113 5.813087 3.747420 3.321543 4.156277 1.786506 0.000000 7.920566 9.410030 7.661529 6.504383 2.141933 5.190880 2.807876 8.041413 5.155215 4.172938 4.167088 2.848114 9.061274 7.418953 3.293901 1.107818 9.481877 7.938555 8.961366 6.708538 6.172058 4.669192 4.668875 2.307416 9.685294 6.809720 4.169957 3.365907 3.766697 1.785610 1.794606 0.000000 5.028667 5.070764 6.173957 6.177139 9.993024 6.821457 8.852497 3.412626 7.925536 6.790742 8.844057 7.859949 2.175869 3.940309 11.081307 10.306383 1.095356 3.449516 2.182453 5.573320 8.195795 6.146367 9.728555 8.093861 2.537732 5.034337 10.838357 11.908207 11.539937 11.329490 9.671147 10.383314 0.000000 5.033183 6.200838 5.092332 6.025591 7.143583 5.760040 6.408278 3.412262 6.403752 5.364746 6.692924 5.735715 3.939406 2.175907 8.088916 7.322044 3.449481 1.095385 2.182069 5.897179 6.949658 5.165450 7.421798 5.833913 5.033848 2.537537 7.700324 8.708638 8.844101 8.153014 6.480221 7.756349 4.353482 0.000000 5.785152 6.433590 6.428772 6.871115 9.197469 7.030925 8.305617 3.877594 7.989395 6.667536 8.559914 7.364000 3.443245 3.444028 10.279958 9.301464 2.177954 2.178175 1.095618 6.418474 8.460001 6.112869 9.405371 7.396921 4.365288 4.365556 9.988720 10.948418 10.948097 10.216860 8.473360 9.527125 2.509892 2.510051 0.000000 0.5750179 0.1792340 0.1532564 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9785 LenP2D= 30720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1199.11160318403 -1199.30431099444 -0.192707810403 -1199.44484234482 -0.140531350382 -1198.71908695860 0.725755386217 -1199.65031515287 -0.931228194274 -1199.69930177096 -0.048986618083 -1199.71117702340 -0.011875252441 -1199.71233182048 -0.001154797079 -1199.71250955101 -0.000177730536 -1199.71251641075 -0.000006859735 -1199.71269509015 -0.000178679400 -1199.71269534181 -0.000000251658 -1199.71269540516 -0.000000063351 -1199.71269562591 -0.000000220757 -1199.71269565532 -0.000000029409 -1199.71269565806 -0.000000002739 -1199.71269565819 -0.000000000128 -1199.71269565819 0.000000000000 -1199.71269565821 -0.000000000019 -1199.71269566 19 1.196453075482e+03 -5.917091556457e+03 1.968745245488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86413041e-01 -1.85780959e+00 8.59773267e-01 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 16 8 8 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 0.052176165 -0.082911613 0.062608474 -0.126153399 0.088482347 0.094029914 0.054231995 0.062342760 -0.166928778 0.040317448 0.001140686 0.026723439 0.006762953 0.006841451 0.018721041 -0.011656601 0.001535967 0.003207543 0.009436231 -0.009899455 -0.015242069 -0.017773114 -0.058316393 -0.006031313 -0.004000597 0.004789981 -0.011121841 -0.005465553 0.001718112 0.000534874 0.003238158 0.000838638 -0.000794932 0.007664173 -0.002234278 0.003937020 -0.008572344 0.010701489 0.013127459 0.013934279 0.005008473 -0.011015355 -0.002198335 -0.008673754 -0.014647961 -0.003964446 -0.005540646 -0.013873215 -0.004977335 -0.002474767 0.003472631 0.003735252 -0.004167338 -0.004330873 -0.003129443 -0.011485493 -0.000674082 -0.009853591 -0.000602916 -0.006251648 0.000609361 -0.000033716 0.002991550 -0.003419555 -0.000118408 0.005858661 0.001678949 -0.001490153 -0.001891349 0.002661671 -0.001740473 0.002917824 0.001153328 0.001151885 -0.001071942 -0.001200606 0.000565082 -0.000101290 -0.000709631 0.000486102 0.000228468 0.002658001 -0.000656039 -0.000444029 0.000863397 0.003480897 0.008731311 0.002073996 0.000460699 -0.000090137 -0.001213388 0.000437186 0.000631835 0.003069509 0.005552385 0.007318809 -0.002952662 -0.000689963 0.002194212 0.001963854 -0.001525651 -0.002365235 -0.000988121 -0.002973084 -0.000359017 0.166928778 0.029295646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.79880816785 -1199.79967324647 -0.000865078629 -1199.79935808103 0.000315165447 -1199.79967412755 -0.000316046524 -1199.79969418155 -0.000020053998 -1199.79969627640 -0.000002094854 -1199.79975902043 -0.000062744025 -1199.79975922781 -0.000000207378 -1199.79975879004 0.000000437766 -1199.79975938440 -0.000000594358 -1199.79975944187 -0.000000057476 -1199.79975944477 -0.000000002900 -1199.79975944515 -0.000000000372 -1199.79975944544 -0.000000000293 -1199.79975944551 -0.000000000075 -1199.79975944549 0.000000000020 -1199.79975945 16 1.194727530449e+03 -5.796233121899e+03 1.910332771248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74114 1.22721 0.97965 1.00386 1.15440 0.63128 1.79632 1.79526 1.79781 0.20913 0.20979 0.20963 0.69108 0.67424 0.70136 0.37097 0.43469 0.45824 1.13287 0.85891 0.98086 1.01577 0.93131 1.12857 1.19289 0.35394 0.45096 0.49737 1.13286 0.85893 0.97964 1.01544 1.08532 1.24352 0.92580 0.43158 0.52093 0.35075 1.16003 0.83009 0.89255 0.90157 0.88228 1.09280 0.86456 0.17346 0.41847 0.20109 1.15910 0.83118 0.81138 0.70670 0.98883 1.03605 1.06113 0.13299 0.19028 0.22804 1.17437 0.81408 0.76370 0.35159 0.83329 0.87555 0.87430 0.00086 -0.01377 0.10920 1.17443 0.81410 0.76875 0.32495 0.82447 0.87508 0.86077 -0.04452 -0.03073 0.01660 1.17450 0.81391 0.75067 0.60570 0.89231 0.81204 0.84965 0.05770 -0.00970 0.18804 1.17444 0.81396 0.76126 0.55269 0.88515 0.87649 0.82925 0.05434 0.19003 0.13907 1.17441 0.81400 0.75183 0.55696 0.90594 0.85023 0.84647 0.11244 0.11882 0.21470 1.17431 0.81411 0.74733 0.53493 0.91066 0.85902 0.86795 0.09655 0.12707 0.20860 1.17432 0.81412 0.74826 0.52382 0.90012 0.88434 0.85024 0.05643 0.19362 0.16766 1.17440 0.81407 0.75549 0.54200 0.87307 0.94159 0.79587 0.09053 0.07985 0.18528 1.17440 0.81407 0.75669 0.53756 0.90109 0.90308 0.80555 0.19404 -0.06508 0.20567 1.17425 0.81438 0.73394 0.70907 0.89592 0.92910 0.86270 0.18527 0.19223 0.14693 1.17425 0.81439 0.73386 0.70821 0.92816 0.84018 0.91948 0.21036 0.13041 0.18585 1.17443 0.81416 0.75789 0.52044 0.89344 0.90420 0.80193 0.17308 -0.04446 0.21071 1.17443 0.81416 0.75770 0.52028 0.87716 0.92098 0.80209 0.08196 0.07054 0.19330 1.17444 0.81418 0.75871 0.52293 0.86838 0.93896 0.79002 0.05637 0.13152 0.16755 0.50089 0.25411 0.50955 0.21993 0.51405 0.25964 0.51708 0.23871 0.51743 0.24200 0.50678 0.20433 0.50712 0.20864 0.50981 0.24364 0.51300 0.26594 0.50988 0.24626 0.51289 0.26358 0.51019 0.24959 0.51015 0.24784 0.51445 0.24751 0.51473 0.24941 0.51501 0.25154 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 S O O 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 0.913942 -0.543450 -0.544776 -0.416906 -0.145682 0.216844 0.416084 -0.134812 -0.276673 -0.345810 -0.340525 -0.312912 -0.252148 -0.227074 -0.643813 -0.645143 -0.205823 -0.212591 -0.223054 0.245002 0.270518 0.226307 0.244209 0.240570 0.288886 0.284234 0.246551 0.221063 0.243853 0.223532 0.240224 0.242014 0.238046 0.235863 0.233448 0.00000 3.03495814e+00 -2.86037864e+00 9.82932534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7141 -7.2704 2.4984 10.8907 -90.2459 -122.7172 -121.4619 13.5478 -13.2033 -0.4712 21.2291 -11.2422 -9.9869 13.5478 -13.2033 -0.4712 192.8953 -72.3120 32.6691 28.3682 -86.6390 13.5738 19.1451 -10.4147 -2.8394 -17.1514 -5897.1331 -1861.9463 -684.6863 -151.7514 -322.8655 -93.8665 38.2792 -75.3825 59.8168 -1456.4641 -1253.3008 -453.2193 -58.0984 -38.6300 -102.2386 0 -1199.7997594 7.052E-9 7.038E-5 15.7833159,-8.3583083,-7.4250076,10.0724702,-9.8163407,-0.3502974 C01 [X(C14H16N2O2S1)] 3.0349581 -2.8603786 0.9829325 @ 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0.000007559 -0.000013128 0.000000526 0.000006210 -0.000011097 -0.000004857 0.000005797 -0.000003914 0.000012041 0.000000810 -0.000008653 0.000008080 -0.000021787 -0.000006853 -0.000001376 -0.000002696 -0.000015631 0.000007778 -0.000015519 -0.000004375 -0.000002143 -0.000002865 0.000000739 0.000000786 -0.000008821 -0.000004265 260.22699999999986 AuxInfo=1/0/N:15,16,9,10,11,12,6,7,4,5;19,17,18,13,14,8,2,3,1/E:(1,2)(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:35S3O1O1N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291470 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,6,7,4,5;19,17,18,13,14,8,2,3,1/E:(1,2)(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:35S3O1O1N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17657.inp" -scrdir="/scratch/" chk=000291470-Freq.chk nprocshared=4 mem=3GB #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 000291470 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 32 16 16 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000405 0.000084 0.078548 0.029080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.438479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.3730754239 230 532 230 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 35 35 35 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 0 260.22699999999986 AuxInfo=1/0/N:15,16,9,10,11,12,6,7,4,5;19,17,18,13,14,8,2,3,1/E:(1,2)(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:35S3O1O1N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636721 0.000000 1.642009 2.865516 0.000000 2.223527 3.166566 3.058037 0.000000 6.777780 8.308603 6.157061 5.663575 0.000000 2.993938 4.304902 3.224962 1.394292 4.272239 0.000000 5.462329 6.966401 4.987619 4.272766 1.391412 2.880923 0.000000 1.907611 2.836413 2.830498 3.395370 7.164306 3.867084 5.948845 0.000000 3.552940 4.856623 3.126234 2.420931 3.737690 1.434771 2.466473 4.704887 0.000000 3.966023 5.349805 4.254627 2.506759 3.736694 1.435770 2.465104 4.226593 2.455853 0.000000 4.766421 6.172744 4.093659 3.710692 2.463727 2.466683 1.437663 5.658137 1.395844 2.826178 0.000000 5.097962 6.580388 5.030465 3.769462 2.463426 2.470533 1.438858 5.287978 2.831233 1.397183 2.464282 0.000000 2.852799 3.087883 4.072922 4.192166 8.386296 4.905927 7.153065 1.405994 5.906859 5.172946 6.928257 6.331548 0.000000 2.857301 4.096196 3.105570 4.067166 6.524842 4.060965 5.474303 1.405993 4.743159 4.114323 5.385130 4.867119 2.478018 0.000000 7.479217 8.966094 6.597183 6.512877 1.472166 5.171663 2.482782 8.059974 4.270899 4.947594 2.875176 3.812105 9.363265 7.419562 0.000000 7.712808 9.269247 7.249857 6.547937 1.471468 5.174260 2.484132 7.814173 4.950279 4.273600 3.812492 2.876446 8.933195 7.064358 2.542002 0.000000 4.170439 4.483257 5.204386 5.381898 8.985289 5.915586 7.856010 2.415422 6.959056 5.899251 7.832835 6.927192 1.414559 2.845034 10.038549 9.346232 0.000000 4.173404 5.223753 4.494821 5.284469 7.292443 5.240365 6.377175 2.415035 6.010229 5.002474 6.518543 5.629610 2.844068 1.414894 8.270238 7.593800 2.457620 0.000000 4.689536 5.378224 5.373188 5.836857 8.492401 6.052089 7.511393 2.781982 6.999175 5.820037 7.651838 6.613191 2.452972 2.453587 9.544811 8.731854 1.415686 1.415437 0.000000 2.592007 3.333608 3.770384 1.044498 6.166826 2.028987 4.793774 3.278674 3.317758 2.608815 4.489705 3.993986 3.783523 4.056498 7.171366 6.862188 4.879468 5.090437 5.434187 0.000000 3.406996 4.478953 2.827501 2.609044 4.629705 2.173543 3.462005 4.898433 1.093311 3.440236 2.169532 3.924337 6.076392 5.117671 4.914177 5.931764 7.253337 6.477552 7.421054 3.636660 0.000000 4.150954 5.398838 4.777276 2.769606 4.621186 2.190803 3.457173 4.067727 3.452213 1.098017 3.924085 2.160779 4.762123 4.049823 5.924687 4.903924 5.350651 4.730285 5.330346 2.432626 4.347204 0.000000 5.432305 6.768045 4.508092 4.567100 2.718471 3.446433 2.200966 6.446731 2.146839 3.918779 1.092813 3.462937 7.762763 6.144908 2.523965 4.184736 8.698080 7.302564 8.493957 5.433256 2.481092 5.016583 0.000000 5.947311 7.422653 5.964502 4.652499 2.717327 3.451959 2.202185 5.867223 3.924340 2.151677 3.463037 1.093195 6.801863 5.328806 4.184046 2.524646 7.209630 5.849972 6.775261 4.695486 5.017342 2.468546 4.381660 0.000000 2.946709 2.607859 4.380175 4.218919 9.004843 5.192610 7.705680 2.173068 6.204231 5.633542 7.360823 6.900454 1.095369 3.458126 9.955673 9.622499 2.200955 3.938628 3.458154 3.762596 6.243079 5.215381 8.178749 7.435257 0.000000 2.955213 4.415971 2.650712 3.999058 5.696557 3.699784 4.715186 2.173327 4.096458 3.808755 4.570700 4.344747 3.458171 1.094977 6.477564 6.340452 3.939211 2.200987 3.458226 4.231631 4.492087 4.024496 5.241399 4.895459 4.341933 0.000000 7.143518 8.633056 6.069504 6.493961 2.142595 5.210222 2.811563 7.726692 4.184681 5.159102 2.859195 4.168892 9.084499 7.031008 1.107538 3.285895 9.766846 7.909186 9.240585 7.227567 4.694883 6.170050 2.316616 4.663299 9.703925 6.015346 0.000000 8.512791 10.025172 7.622056 7.548899 2.110855 6.186516 3.385432 8.984604 5.354332 5.821708 3.959490 4.574096 10.276650 8.252157 1.100678 2.572683 10.868307 8.993931 10.282712 8.158762 6.014842 6.730571 3.611715 4.729004 10.915961 7.309650 1.786731 0.000000 7.617679 9.000834 6.768021 6.483262 2.143749 5.216677 2.824615 8.429022 4.189137 5.184660 2.869319 4.188402 9.718959 7.950611 1.107810 3.279240 10.512855 8.916669 10.148753 7.201820 4.694169 6.203098 2.325649 4.684078 10.208001 7.032598 1.793736 1.786832 0.000000 8.695692 10.261051 8.117466 7.572925 2.110027 6.187477 3.385774 8.818129 5.822408 5.356254 4.573436 3.960305 9.966973 8.010352 2.572445 1.100614 10.358399 8.507293 9.684018 7.931457 6.737925 6.004378 4.728749 3.612403 10.675195 7.233287 3.359890 2.127527 3.327404 0.000000 7.530491 9.124654 7.106001 6.581651 2.145504 5.248190 2.835674 7.371403 5.200453 4.213086 4.195412 2.887726 8.449966 6.489372 3.272334 1.108225 8.719904 6.852333 7.986706 6.808210 6.217327 4.702427 4.683479 2.340497 9.226112 5.813087 3.747419 3.321542 4.156277 1.786506 0.000000 7.920566 9.410029 7.661529 6.504383 2.141933 5.190879 2.807876 8.041413 5.155215 4.172938 4.167087 2.848113 9.061274 7.418953 3.293901 1.107818 9.481877 7.938555 8.961365 6.708538 6.172057 4.669192 4.668874 2.307416 9.685294 6.809720 4.169956 3.365907 3.766697 1.785610 1.794606 0.000000 5.028666 5.070764 6.173957 6.177139 9.993023 6.821457 8.852496 3.412625 7.925535 6.790742 8.844056 7.859948 2.175868 3.940309 11.081307 10.306383 1.095355 3.449516 2.182453 5.573320 8.195795 6.146367 9.728554 8.093861 2.537732 5.034337 10.838357 11.908207 11.539937 11.329490 9.671147 10.383314 0.000000 5.033183 6.200838 5.092332 6.025591 7.143581 5.760040 6.408278 3.412262 6.403751 5.364746 6.692924 5.735714 3.939405 2.175907 8.088915 7.322043 3.449481 1.095386 2.182069 5.897179 6.949658 5.165449 7.421797 5.833912 5.033848 2.537537 7.700324 8.708638 8.844101 8.153013 6.480221 7.756348 4.353482 0.000000 5.785153 6.433590 6.428772 6.871115 9.197469 7.030925 8.305617 3.877594 7.989395 6.667535 8.559914 7.364000 3.443245 3.444028 10.279959 9.301464 2.177954 2.178175 1.095618 6.418475 8.460001 6.112869 9.405371 7.396922 4.365288 4.365555 9.988720 10.948418 10.948097 10.216860 8.473360 9.527125 2.509892 2.510051 0.000000 C14H16N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:15,16,9,10,11,12,6,7,4,5;19,17,18,13,14,8,2,3,1/E:(1,2)(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:35S3O1O1N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s6;s6;s7s9;s7s10;s8;s8;s5;s5;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5750179 0.1792340 0.1532564 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= 11325 NPrTT= 57062 LenC2= 9785 LenP2D= 30720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1199.15941448406 -1199.33300771524 -0.173593231182 -1199.21485923224 0.118148482998 -1197.68205256316 1.532806669087 -1197.68200510319 0.000047459964 -1198.33072987761 -0.648724774420 -1198.68107153488 -0.350341657272 -1199.37007347064 -0.689001935756 -1191.11488572952 8.255187741117 -1198.95845941321 -7.843573683686 -1199.65704487075 -0.698585457538 -1199.51975893710 0.137285933650 -1199.74439487565 -0.224635938551 -1199.78907940778 -0.044684532133 -1199.79903636310 -0.009956955315 -1199.79964057802 -0.000604214922 -1199.79973742445 -0.000096846431 -1199.79974630947 -0.000008885026 -1199.79974752016 -0.000001210686 -1199.79974796007 -0.000000439909 -1199.79974825522 -0.000000295150 -1199.79974839763 -0.000000142410 -1199.79974840728 -0.000000009649 -1199.79974840869 -0.000000001415 -1199.79974840893 -0.000000000238 -1199.79974840896 -0.000000000028 -1199.79974841 26 1.194727539573e+03 -5.796233100436e+03 1.910332737030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036426. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.54D+03 6.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.71D+03 6.24D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.23D+01 5.44D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.11D-02 9.02D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.69D-06 1.23D-04. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.32D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.88D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.945 -25.718 204.151 15.130 3.671 141.929 1246.336 -267.111 477.318 -5.439 24.792 349.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2650S 2018-04-11T04:07:45.000+02:00 -88.24299 -18.74462 -18.74392 -14.05247 -14.01434 -9.96723 -9.95132 -9.94923 -9.94626 -9.94032 -9.92575 -9.92568 -9.92431 -9.92416 -9.92356 -9.92101 -9.91800 -9.91202 -9.91138 -7.83585 -5.85648 -5.85436 -5.85108 -0.93368 -0.89281 -0.85124 -0.82924 -0.79541 -0.76335 -0.70175 -0.69823 -0.69321 -0.67746 -0.67591 -0.61314 -0.60039 -0.56341 -0.56212 -0.53757 -0.52946 -0.49451 -0.47864 -0.46527 -0.44640 -0.43705 -0.42453 -0.42032 -0.41413 -0.40567 -0.39767 -0.39227 -0.39094 -0.39031 -0.38585 -0.37650 -0.36648 -0.36030 -0.35220 -0.34519 -0.33704 -0.33098 -0.31995 -0.31064 -0.28702 -0.25005 -0.24354 -0.24006 -0.23412 -0.22157 -0.21925 -0.21873 -0.21613 -0.17102 -0.11935 -0.06449 -0.05472 -0.04413 -0.01749 -0.00466 0.01284 0.03486 0.04957 0.06456 0.07342 0.07797 0.08564 0.08703 0.10210 0.10859 0.11580 0.12160 0.12215 0.12348 0.13212 0.14258 0.14770 0.15005 0.15576 0.16616 0.16881 0.18224 0.19565 0.19743 0.20879 0.20915 0.21636 0.22011 0.24593 0.24887 0.25879 0.26142 0.28040 0.28223 0.30307 0.30426 0.30720 0.31158 0.32048 0.32486 0.32630 0.33433 0.33558 0.34443 0.34557 0.35110 0.36100 0.36559 0.36798 0.37149 0.37836 0.38870 0.39704 0.39850 0.40020 0.40458 0.40768 0.42172 0.42354 0.43122 0.44125 0.45108 0.45805 0.46896 0.47484 0.48194 0.48763 0.49206 0.50969 0.54782 0.56597 0.57777 0.58295 0.58817 0.60518 0.60911 0.62150 0.63864 0.64176 0.65138 0.66027 0.66540 0.68872 0.70257 0.70651 0.72165 0.74328 0.74574 0.77295 0.79042 0.79383 0.82411 0.82865 0.87233 0.87912 0.89143 0.90912 0.91565 0.92759 0.94044 0.95187 0.97043 0.98880 0.99391 1.00692 1.03185 1.03502 1.03860 1.04206 1.07331 1.08308 1.10023 1.10678 1.11131 1.13121 1.14537 1.15522 1.24232 1.28738 1.30342 1.30708 1.35701 1.39641 1.43194 1.46663 1.49612 1.53682 1.59532 5.10187 5.14101 5.17674 7.40109 22.26597 22.27920 22.50542 22.51776 22.53924 22.54965 22.56181 22.56581 22.61563 22.62413 22.65817 22.71169 22.75680 22.76793 31.50436 31.53852 41.44001 41.46259 191.63902 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 S O O 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 0.913886 -0.543459 -0.544791 -0.416898 -0.145527 0.216949 0.415961 -0.134767 -0.276765 -0.345820 -0.340510 -0.312948 -0.252136 -0.227071 -0.643629 -0.645380 -0.205807 -0.212629 -0.223020 0.244993 0.270527 0.226330 0.244183 0.240608 0.288892 0.284215 0.246503 0.221013 0.243808 0.223580 0.240269 0.242078 0.238044 0.235891 0.233428 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 C C C C C C C C C C C C C C 0.913886 -0.543459 -0.544791 -0.171905 -0.145527 0.216949 0.415961 -0.134767 -0.006237 -0.119490 -0.096327 -0.072340 0.036756 0.057144 0.067695 0.060547 0.032237 0.023261 0.010408 0.00000 -2.77627226e+00 3.19815642e+00 6.50714943e-01 4.14944670e+02 -2.57178928e+01 2.04151066e+02 1.51302337e+01 3.67114364e+00 1.41928726e+02 -13.5477 -3.3992 0.0010 0.0011 0.0019 4.9550 12.7541 20.8885 33.4898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7669 20.4210 33.4471 46.4657 62.8819 87.1057 100.1282 115.9352 123.7426 149.2976 160.5625 180.0289 188.1441 227.5473 236.4132 258.9133 326.9572 348.0914 366.9489 379.2518 394.4987 403.5851 418.1534 430.4751 480.6796 494.1663 504.8028 537.4942 602.8680 629.3266 647.0048 692.5174 693.7969 735.9244 753.6525 784.8883 788.8852 820.5390 828.9769 851.3107 882.7909 916.2652 929.2616 936.3383 939.1045 962.2588 976.9872 981.0451 985.0767 1000.6823 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