Gaussian 09 GINC-KIMIK2024 CBGUSER 000241664 EM64L-G09RevD.01 19-Jan-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 328.2827999999998 0 1 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17494.inp" -scrdir="/scratch/" chk=000241664.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 000241664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 19 21 20 22 17 18 21 22 11 17 27 12 18 28 21 33 34 22 35 36 13 14 13 15 23 16 24 16 25 26 19 20 29 30 31 32 1.8003 1.8061 1.8003 1.8061 1.2137 1.2137 1.2132 1.2132 1.432 1.4039 1.0366 1.432 1.4039 1.0366 1.3725 1.0081 1.0122 1.3725 1.0122 1.0081 1.4078 1.4047 1.4078 1.4047 1.0873 1.3955 1.0937 1.3954 1.0937 1.0918 1.5185 1.5185 1.1152 1.1116 1.1152 1.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 11 11 17 12 12 18 21 21 33 22 22 35 7 7 13 8 8 13 11 11 12 11 11 16 12 12 16 14 14 15 3 3 7 4 4 8 1 1 1 17 17 29 2 2 2 18 18 31 1 1 5 2 2 6 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 17 27 27 18 28 28 33 34 34 35 36 36 13 14 14 13 15 15 12 23 23 16 24 24 16 25 25 15 26 26 7 19 19 8 20 20 17 29 30 29 30 30 18 31 32 31 32 32 5 9 9 6 10 10 101.0231 101.0229 125.8343 115.6866 118.3965 125.8338 115.6869 118.3967 123.5485 119.9841 116.4159 119.984 123.5484 116.4161 116.5834 122.5988 120.8168 116.5835 122.5986 120.8169 118.8235 120.5882 120.5883 119.0259 120.6567 120.3173 119.0259 120.6566 120.3175 121.4909 119.2545 119.2546 124.3273 121.8456 113.816 124.3271 121.8459 113.8159 108.4051 107.8529 112.0101 109.4139 112.9875 106.0161 108.4051 107.853 112.0099 109.4139 112.9875 106.0161 122.1815 112.8879 124.9306 122.1816 112.8878 124.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 19 19 22 22 22 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 33 33 34 34 35 35 36 36 7 7 14 14 7 7 13 13 8 8 15 15 8 8 13 13 11 11 24 24 12 12 25 25 3 3 3 7 7 7 4 4 4 8 8 8 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 20 20 20 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 21 21 21 21 22 22 22 22 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 29 30 5 9 18 31 32 6 10 13 14 13 14 3 19 3 19 13 15 13 15 4 20 4 20 1 5 1 5 2 6 2 6 12 23 12 23 16 24 16 24 11 23 11 23 16 25 16 25 15 26 15 26 14 26 14 26 1 29 30 1 29 30 2 31 32 2 31 32 -90.1729 151.4543 35.1686 4.999 -174.9833 -90.1713 151.4559 35.1702 4.9971 -174.9844 177.7138 -2.6516 1.0888 -179.2766 2.0867 -179.1074 178.6292 -2.5649 177.7138 -2.6515 1.0893 -179.2761 2.0864 -179.1081 178.6283 -2.5662 -0.8477 179.1706 -178.1421 1.8762 -178.1438 1.8752 -0.8485 179.1706 179.5926 -0.4073 -0.0489 179.9511 -179.5227 0.564 0.0967 -179.8165 179.5927 -0.4074 -0.0489 179.951 -179.5228 0.5641 0.0968 -179.8163 -0.0478 179.952 179.8657 -0.1344 -0.0479 179.9523 179.8655 -0.1343 -98.4773 18.9002 136.7582 82.6835 -159.9389 -42.0809 -98.4772 18.9006 136.7585 82.6841 -159.9382 -42.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71378 LenC2= 11316 LenP2D= 34437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00493 0.00742 0.00915 0.01105 0.01203 0.01271 0.01354 0.01437 0.01529 0.01697 0.01748 0.01773 0.01892 0.01913 0.01988 0.01999 0.02028 0.02055 0.02059 0.02075 0.02082 0.02123 0.02149 0.02230 0.03484 0.04671 0.04955 0.05404 0.06328 0.06977 0.07410 0.07974 0.11289 0.11851 0.14707 0.14914 0.15120 0.15732 0.15981 0.15987 0.16000 0.16000 0.16000 0.16000 0.16009 0.16167 0.19486 0.20337 0.21629 0.22000 0.22021 0.22544 0.23113 0.23486 0.23719 0.24653 0.24996 0.24999 0.25000 0.25000 0.25001 0.25591 0.25877 0.26110 0.26209 0.27588 0.30366 0.30566 0.31921 0.32061 0.32307 0.32433 0.33012 0.34390 0.34602 0.34790 0.35108 0.40683 0.41061 0.41314 0.41408 0.41636 0.42584 0.44297 0.44464 0.44906 0.45448 0.45606 0.45657 0.46169 0.46190 0.46300 0.47034 0.49922 0.50411 0.66790 0.81966 0.93754 0.96916 0.98321 0.98495 RFO step: Lambda=-3.90608959D-07. 1 2 3 0.00282418 0.00000298 0.00000000 0.00000148 0.00000006 0.00000006 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 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 3.59485 3.52433 3.59491 3.52434 2.39703 2.39703 2.39095 2.39096 2.68897 2.61858 1.95598 2.68896 2.61857 1.95600 2.59222 1.92549 1.92740 2.59221 1.92740 1.92549 2.67812 2.68570 2.67812 2.68570 2.07523 2.66553 2.06115 2.66553 2.06115 2.07080 2.90211 2.90214 2.07703 2.08426 2.07703 2.08426 1.71572 1.71595 2.23854 2.03747 2.00507 2.23853 2.03748 2.00510 2.13073 2.06630 2.08613 2.06631 2.13073 2.08613 2.03811 2.15171 2.09336 2.03811 2.15171 2.09336 2.10421 2.08949 2.08948 2.06922 2.08839 2.12557 2.06922 2.08839 2.12557 2.13699 2.07310 2.07310 2.19728 2.10905 1.97673 2.19725 2.10901 1.97680 1.99055 1.82168 1.85488 1.89711 1.96273 1.93191 1.99065 1.82154 1.85497 1.89700 1.96279 1.93189 2.15228 1.96812 2.16277 2.15231 1.96810 2.16275 -1.50637 2.70907 0.66614 0.14835 -2.99976 -1.50768 2.70794 0.66505 0.15125 -2.99684 3.10998 -0.03440 0.04214 -3.10224 0.03404 -3.12460 3.10303 -0.05561 3.11028 -0.03413 0.04198 -3.10242 0.03462 -3.12485 3.10406 -0.05541 0.05062 -3.09754 -3.08303 0.05200 -3.08312 0.05193 0.05059 -3.09755 3.13985 -0.00177 0.00095 -3.14067 -3.14057 0.00219 -0.00185 3.14090 3.13982 -0.00175 0.00094 -3.14063 -3.14055 0.00221 -0.00185 3.14091 0.00092 -3.14067 3.14133 -0.00026 0.00093 -3.14067 3.14133 -0.00026 -1.80355 0.22065 2.36601 1.35413 -2.90485 -0.75949 -1.80254 0.22148 2.36678 1.35592 -2.90324 -0.75794 -0.00002 0.00003 -0.00010 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00019 -0.00021 -0.00007 0.00005 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00001 0.00006 -0.00002 0.00007 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00012 0.00007 -0.00001 0.00004 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00003 0.00003 -0.00007 -0.00003 0.00001 -0.00007 -0.00003 0.00001 0.00017 0.00018 0.00013 0.00018 0.00009 0.00009 0.00002 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 0.00003 0.00002 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00005 -0.00018 -0.00014 0.00013 0.00001 -0.00013 0.00012 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00005 -0.00005 0.00003 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0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00005 -0.00002 -0.00078 -0.00075 -0.00075 0.00181 0.00239 0.00049 0.00034 0.00030 -0.00111 -0.00054 -0.00033 -0.00024 -0.00028 -0.00019 0.00054 -0.00080 0.00050 -0.00084 -0.00063 -0.00052 -0.00010 0.00001 -0.00005 -0.00054 -0.00056 -0.00106 -0.00063 -0.00004 -0.00060 -0.00001 -0.00050 0.00008 -0.00057 0.00001 0.00006 0.00009 -0.00003 0.00000 -0.00004 -0.00008 0.00006 0.00001 0.00008 0.00006 -0.00003 -0.00006 -0.00006 -0.00011 0.00006 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00051 -0.00052 -0.00047 0.00076 0.00075 0.00079 -0.00153 -0.00134 -0.00123 -0.00106 -0.00087 -0.00076 3.59475 3.52445 3.59476 3.52445 2.39703 2.39703 2.39095 2.39095 2.68897 2.61855 1.95594 2.68897 2.61855 1.95594 2.59220 1.92550 1.92741 2.59219 1.92741 1.92550 2.67814 2.68570 2.67813 2.68570 2.07523 2.66556 2.06115 2.66556 2.06115 2.07080 2.90212 2.90212 2.07702 2.08424 2.07702 2.08424 1.71591 1.71590 2.23846 2.03757 2.00505 2.23846 2.03757 2.00505 2.13071 2.06634 2.08611 2.06634 2.13071 2.08611 2.03817 2.15164 2.09337 2.03817 2.15164 2.09337 2.10420 2.08949 2.08949 2.06923 2.08838 2.12558 2.06923 2.08838 2.12558 2.13697 2.07311 2.07311 2.19719 2.10912 1.97673 2.19718 2.10912 1.97673 1.99047 1.82172 1.85485 1.89710 1.96282 1.93190 1.99046 1.82172 1.85484 1.89710 1.96282 1.93190 2.15229 1.96816 2.16273 2.15228 1.96816 2.16273 -1.50716 2.70832 0.66539 0.15016 -2.99737 -1.50719 2.70828 0.66535 0.15015 -2.99737 3.10965 -0.03464 0.04186 -3.10243 0.03458 -3.12540 3.10353 -0.05645 3.10964 -0.03464 0.04188 -3.10240 0.03458 -3.12539 3.10350 -0.05648 0.04999 -3.09758 -3.08363 0.05198 -3.08362 0.05201 0.05002 -3.09754 3.13990 -0.00168 0.00092 -3.14067 -3.14061 0.00210 -0.00179 3.14092 3.13990 -0.00169 0.00091 -3.14069 -3.14061 0.00209 -0.00179 3.14091 0.00089 -3.14070 3.14135 -0.00024 0.00090 -3.14070 3.14136 -0.00024 -1.80406 0.22014 2.36554 1.35489 -2.90410 -0.75870 -1.80407 0.22013 2.36555 1.35486 -2.90412 -0.75870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000036 0.009888 0.002824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.203744e-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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 19 21 20 22 17 18 21 22 11 17 27 12 18 28 21 33 34 22 35 36 13 14 13 15 23 16 24 16 25 26 19 20 29 30 31 32 1.9023 1.865 1.9023 1.865 1.2685 1.2685 1.2652 1.2652 1.4229 1.3857 1.0351 1.4229 1.3857 1.0351 1.3717 1.0189 1.0199 1.3717 1.0199 1.0189 1.4172 1.4212 1.4172 1.4212 1.0982 1.4105 1.0907 1.4105 1.0907 1.0958 1.5357 1.5357 1.0991 1.1029 1.0991 1.1029 -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 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 19 20 11 11 17 12 12 18 21 21 33 22 22 35 7 7 13 8 8 13 11 11 12 11 11 16 12 12 16 14 14 15 3 3 7 4 4 8 1 1 1 17 17 29 2 2 2 18 18 31 1 1 5 2 2 6 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 17 27 27 18 28 28 33 34 34 35 36 36 13 14 14 13 15 15 12 23 23 16 24 24 16 25 25 15 26 26 7 19 19 8 20 20 17 29 30 29 30 30 18 31 32 31 32 32 5 9 9 6 10 10 98.3034 98.3165 128.2588 116.7384 114.8823 128.2581 116.7391 114.8837 122.0817 118.3903 119.5265 118.3907 122.0816 119.5262 116.7754 123.2837 119.9408 116.7753 123.2838 119.9406 120.5626 119.7188 119.7185 118.5577 119.6561 121.7862 118.5579 119.656 121.7861 122.4402 118.7798 118.7799 125.895 120.8394 113.2583 125.8929 120.8371 113.262 114.05 104.3747 106.2769 108.6961 112.4562 110.6901 114.0559 104.3667 106.2819 108.6899 112.4598 110.6891 123.3166 112.7647 123.9176 123.3185 112.7641 123.9163 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 19 19 22 22 22 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 33 33 34 34 35 35 36 36 7 7 14 14 7 7 13 13 8 8 15 15 8 8 13 13 11 11 24 24 12 12 25 25 3 3 3 7 7 7 4 4 4 8 8 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 19 19 19 21 21 20 20 20 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 21 21 21 21 22 22 22 22 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 17 29 30 5 9 18 31 32 6 10 13 14 13 14 3 19 3 19 13 15 13 15 4 20 4 20 1 5 1 5 2 6 2 6 12 23 12 23 16 24 16 24 11 23 11 23 16 25 16 25 15 26 15 26 14 26 14 26 1 29 30 1 29 30 2 31 32 2 31 -86.3089 155.2184 38.1669 8.4998 -171.8738 -86.3837 155.1533 38.1044 8.6662 -171.7061 178.1889 -1.971 2.4147 -177.7452 1.9506 -179.0263 177.7906 -3.1863 178.2057 -1.9552 2.4054 -177.7555 1.9838 -179.0407 177.8495 -3.175 2.9005 -177.4757 -176.6447 2.9791 -176.65 2.9752 2.8984 -177.4765 179.8999 -0.1014 0.0542 -179.9472 -179.9413 0.1253 -0.106 179.9606 179.8983 -0.1003 0.0536 -179.945 -179.94 0.1265 -0.1058 179.9606 0.0528 -179.9471 179.9848 -0.0151 0.053 -179.947 179.9851 -0.015 -103.3357 12.6425 135.5626 77.586 -166.4358 -43.5157 -103.2779 12.6897 135.6065 77.6887 -166.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2827999999998 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.589421 0.000000 3.455140 9.608761 0.000000 9.608728 3.455139 7.992356 0.000000 2.658540 8.621766 4.601811 8.396451 0.000000 8.621740 2.658542 8.396447 4.601786 6.367502 0.000000 3.324313 7.705224 2.316331 6.630730 2.947987 6.194635 0.000000 7.705205 3.324318 6.630749 2.316327 6.194647 2.947955 4.830421 0.000000 2.659668 10.218559 5.702158 9.732463 2.294039 7.894395 4.595582 7.632693 0.000000 10.218528 2.659668 9.732443 5.702126 7.894386 2.294039 7.632670 4.595548 9.680053 0.000000 4.594577 6.736967 2.931202 5.287873 4.072525 5.611975 1.432043 3.709220 5.621096 7.091174 0.000000 6.736951 4.594584 5.287894 2.931185 5.611993 4.072495 3.709219 1.432042 7.091202 5.621060 2.423732 0.000000 5.433228 5.433243 4.316660 4.316644 4.246440 4.246421 2.415954 2.415955 5.852033 5.852005 1.407761 1.407760 0.000000 5.336141 7.271192 2.821510 5.236437 5.333163 6.589662 2.488236 4.237094 6.692367 7.973337 1.404673 2.806197 2.445601 0.000000 7.271184 5.336137 5.236466 2.821478 6.589686 5.333127 4.237096 2.488230 7.973373 6.692323 2.806199 1.404672 2.445600 2.434942 0.000000 6.649103 6.649102 4.164168 4.164133 6.453018 6.452986 3.745607 3.745602 7.780958 7.780915 2.412994 2.412992 2.802964 1.395451 1.395450 0.000000 2.696856 9.059885 1.213663 7.808840 3.415487 7.587854 1.403851 6.158866 4.728677 8.953837 2.524969 4.941669 3.749725 3.011511 5.215114 4.404028 0.000000 9.059863 2.696855 7.808853 1.213662 7.587866 3.415464 6.158861 1.403850 8.953862 4.728650 4.941662 2.524961 3.749721 5.215100 3.011492 4.404009 7.445291 0.000000 1.800293 9.979912 2.392379 9.079085 2.895158 8.217504 2.449104 7.235745 4.046902 9.527223 3.828327 6.157726 4.838878 4.510783 6.611836 5.895334 1.518468 8.588516 0.000000 9.979893 1.800293 9.079100 2.392380 8.217518 2.895153 7.235747 2.449101 9.527245 4.046901 6.157724 3.828320 4.838878 6.611826 4.510764 5.895315 8.588521 1.518466 9.597626 0.000000 1.806062 9.580887 4.544266 9.056493 1.213230 7.362708 3.377749 6.944540 1.372511 9.015743 4.550912 6.262319 4.928495 5.648249 7.106431 6.825847 3.482071 8.319408 2.783218 9.014343 0.000000 9.580862 1.806064 9.056488 4.544239 7.362709 1.213230 6.944528 3.377719 9.015752 1.372511 6.262301 4.550883 4.928477 7.106405 5.648211 6.825812 8.319396 3.482046 9.014330 2.783215 8.402396 0.000000 5.296338 5.296361 4.833743 4.833737 3.619930 3.619921 2.624625 2.624629 5.317453 5.317434 2.172968 2.172968 1.087295 3.431548 3.431548 3.890259 4.027505 4.027508 4.821371 4.821381 4.457436 4.457427 0.000000 5.119668 8.337797 2.111395 6.244282 5.620658 7.627879 2.746749 5.330733 6.854554 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22736 0.97736 1.00807 1.08398 0.81960 1.80192 1.79869 1.79660 0.21022 0.21037 0.21091 0.74575 0.70907 0.68053 0.67784 0.56347 0.50277 0.74104 1.22736 0.97736 1.00807 1.08398 0.81960 1.80191 1.79867 1.79662 0.21022 0.21037 0.21091 0.74570 0.70889 0.68077 0.67769 0.56305 0.50335 1.13242 0.85927 0.97068 0.83614 1.28763 1.08855 1.04371 0.41547 0.20075 0.37403 1.13242 0.85927 0.97068 0.83614 1.28758 1.08854 1.04377 0.41543 0.20074 0.37406 1.13240 0.85931 0.96682 0.83150 1.07662 1.19990 1.14861 0.24993 0.40071 0.34730 1.13240 0.85931 0.96682 0.83150 1.07665 1.20010 1.14839 0.24991 0.40082 0.34721 1.15916 0.83109 0.82132 0.76826 0.97286 0.99877 1.14014 0.11931 0.21326 0.45665 1.15916 0.83109 0.82132 0.76826 0.97287 0.99878 1.14013 0.11930 0.21328 0.45664 1.15908 0.83135 0.82477 0.70493 1.05977 1.06480 1.03474 0.30144 0.32990 0.27457 1.15908 0.83135 0.82477 0.70493 1.05972 1.06463 1.03496 0.30137 0.32966 0.27489 1.17439 0.81404 0.76759 0.28339 0.84293 0.92653 0.80867 -0.10972 -0.22665 0.16821 1.17439 0.81404 0.76759 0.28339 0.84298 0.92652 0.80863 -0.10975 -0.22664 0.16824 1.17423 0.81406 0.73723 0.59399 0.90508 0.92610 0.83730 0.22493 0.23856 0.27460 1.17430 0.81408 0.74840 0.54999 0.95166 0.90242 0.79445 0.13336 0.08691 0.23145 1.17430 0.81408 0.74840 0.54999 0.95167 0.90242 0.79443 0.13341 0.08690 0.23140 1.17439 0.81403 0.75395 0.54509 0.91095 0.94821 0.76039 -0.05632 0.13900 0.22123 1.17447 0.81411 0.78795 0.22229 0.85939 0.88771 0.76653 0.05705 0.00992 0.16742 1.17447 0.81411 0.78795 0.22228 0.85937 0.88770 0.76656 0.05707 0.00994 0.16737 1.17422 0.81410 0.71464 0.86327 0.91996 0.93199 0.84945 0.23693 0.22833 0.14334 1.17422 0.81410 0.71464 0.86327 0.92000 0.93185 0.84954 0.23701 0.22818 0.14341 1.17449 0.81432 0.79489 0.32571 0.85216 0.84380 0.83364 0.12677 0.16526 0.08627 1.17449 0.81432 0.79489 0.32571 0.85220 0.84386 0.83354 0.12677 0.16521 0.08632 0.51818 0.23766 0.50473 0.18809 0.50473 0.18809 0.51789 0.25436 0.47805 0.16458 0.47805 0.16457 0.49704 0.19309 0.49783 0.19876 0.49704 0.19309 0.49783 0.19875 0.49268 0.16632 0.48902 0.16700 0.48902 0.16700 0.49268 0.16632 0.0016 8.5307 0.0051 8.5307 -124.5345 -137.2251 -127.6112 -0.0133 18.7209 -0.0097 5.2558 -7.4348 2.1791 -0.0133 18.7209 -0.0097 0.0968 17.1437 0.1067 -0.1464 174.9071 0.1370 0.0888 49.8325 -0.0684 69.6177 -11481.7696 -2596.1710 -710.7410 0.4814 610.7372 0.0953 -0.9091 282.5518 -0.5130 -2355.8197 -1664.2810 -489.4305 -0.3750 420.3262 0.5480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2827999999998 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.485346 0.000000 3.720975 9.779278 0.000000 9.776875 3.720587 8.237032 0.000000 2.769692 8.114141 4.680519 8.169127 0.000000 8.114135 2.769722 8.171187 4.681446 5.579394 0.000000 3.443368 7.727300 2.364355 6.738728 2.870831 5.875270 0.000000 7.724827 3.444698 6.738766 2.364331 5.873156 2.872714 4.834565 0.000000 2.709195 9.770884 5.963654 9.708347 2.327964 7.106960 4.670534 7.484399 0.000000 9.777043 2.709187 9.717203 5.965358 7.112336 2.327949 7.493062 4.674916 8.795722 0.000000 4.726083 6.835054 3.012050 5.417332 3.917270 5.360665 1.422939 3.731684 5.685057 7.060881 0.000000 6.833015 4.727468 5.417377 3.012004 5.358605 3.919175 3.731686 1.422938 7.053110 5.690722 2.461591 0.000000 5.494380 5.496494 4.403626 4.403589 3.999148 4.001380 2.418705 2.418704 5.804671 5.812020 1.417200 1.417200 0.000000 5.567887 7.448414 2.937192 5.384479 5.243610 6.398857 2.502840 4.268278 6.862953 8.043985 1.421211 2.847173 2.457403 0.000000 7.446914 5.568559 5.384531 2.937130 6.397028 5.245158 4.268277 2.502842 8.036948 6.867887 2.847171 1.421212 2.457402 2.472607 0.000000 6.876417 6.877307 4.302365 4.302305 6.318194 6.319811 3.764446 3.764447 7.925653 7.931458 2.434360 2.434362 2.802864 1.410539 1.410539 0.000000 2.891099 9.082443 1.268452 7.944203 3.427091 7.239186 1.385691 6.165694 4.880347 8.784003 2.527206 4.976501 3.749634 3.062801 5.276517 4.466856 0.000000 9.079937 2.891231 7.944242 1.268453 7.237130 3.428190 6.165693 1.385689 8.775080 4.882349 4.976496 2.527197 3.749631 5.276508 3.062786 4.466843 7.466489 0.000000 1.902315 9.896898 2.442267 9.177298 2.959697 7.777750 2.441158 7.203432 4.121778 9.210776 3.827141 6.167110 4.817362 4.571680 6.662653 5.962378 1.535733 8.561314 0.000000 9.894120 1.902344 9.177411 2.442253 7.775801 2.960443 7.203524 2.441221 9.201436 4.121788 6.167184 3.827193 4.817443 6.662704 4.571697 5.962403 8.561401 1.535747 9.500898 0.000000 1.864995 9.210173 4.733421 9.011536 1.265238 6.652991 3.409464 6.781649 1.371743 8.295153 4.554063 6.184239 4.841010 5.737907 7.106329 6.887820 3.586819 8.133849 2.849862 8.714280 0.000000 9.212393 1.865000 9.016194 4.734432 6.654948 1.265240 6.786353 3.412476 8.291449 1.371740 6.188542 4.557486 4.845355 7.110095 5.740643 6.890910 8.138570 3.588184 8.719137 2.850171 7.786002 0.000000 5.270063 5.272683 4.901154 4.901124 3.301934 3.304487 2.621827 2.621820 5.154432 5.162468 2.181167 2.181164 1.098164 3.450984 3.450981 3.901028 4.004353 4.004350 4.759724 4.759823 4.279424 4.284326 0.000000 5.402554 8.512389 2.224195 6.400075 5.587952 7.415890 2.752407 5.358609 7.089459 9.018189 2.177954 3.937854 3.442956 1.090712 3.464250 2.190908 2.779957 6.354019 4.306826 7.751746 5.922328 8.137501 4.347601 0.000000 8.510865 5.402525 6.400128 2.224120 7.414092 5.589203 5.358608 2.752409 9.010873 7.093096 3.937852 2.177953 3.442955 3.464249 1.090712 2.190907 6.354028 2.779937 7.751695 4.306810 8.133683 5.924270 4.347597 4.372458 0.000000 7.631623 7.632143 4.736871 4.736809 7.317528 7.318993 4.657950 4.657953 8.858546 8.863887 3.424914 3.424916 3.898686 2.163050 2.163051 1.095822 5.150635 5.150620 6.681907 6.681916 7.816656 7.819390 4.996850 2.512871 2.512873 0.000000 3.193182 7.477293 3.231803 6.947592 1.902280 5.354449 1.035062 4.823833 3.916545 6.952489 2.102716 3.965354 2.550364 3.403245 4.789061 4.536917 2.049012 6.203609 2.473903 7.053335 2.665556 6.327965 2.296100 3.771690 5.856784 5.510024 0.000000 7.474484 3.195441 6.947639 3.231818 5.352192 1.904891 4.823843 1.035068 6.943414 3.921818 3.965365 2.102728 2.550374 4.789076 3.403259 4.536932 6.203617 2.049032 7.053239 2.474012 6.322962 2.669619 2.296099 5.856799 3.771703 5.510041 4.592136 0.000000 2.421782 10.881766 2.549565 10.057100 3.996482 8.830737 3.348424 8.171956 4.916745 10.192542 4.650052 7.065122 5.762914 5.167385 7.424435 6.577289 2.156080 9.510067 1.099119 10.506079 3.752702 9.736181 5.792906 4.692334 8.501487 7.173703 3.531555 8.075999 0.000000 2.451820 9.499801 3.257049 9.192010 2.545046 7.319242 2.654939 7.104864 4.059812 8.554905 4.046792 6.203764 4.814424 4.989601 6.863553 6.323682 2.206574 8.476191 1.102945 9.297501 2.758366 8.202991 4.569072 4.887782 7.947891 7.129757 2.358647 6.834475 1.811399 0.000000 10.878398 2.421691 10.056856 2.549503 8.828518 3.997159 8.171718 3.348261 10.182400 4.916005 7.064889 4.649854 5.762697 7.424208 5.167197 6.577083 9.509805 2.156010 10.505712 1.099118 9.730803 3.752635 5.792691 8.501254 4.692181 7.173509 8.075744 3.531415 11.499013 10.343927 0.000000 9.496096 2.451918 9.191399 3.257260 7.316857 2.546045 7.104182 2.654561 8.544684 4.059042 6.203225 4.046448 4.813832 6.863210 4.989523 6.323540 8.475505 2.206632 9.296576 1.102945 8.197417 2.758362 4.568271 7.947547 4.887933 7.129739 6.833657 2.357810 10.343249 9.082563 1.811388 0.000000 2.770958 10.722057 6.293729 10.495107 3.243090 8.074859 5.320919 8.330744 1.018926 9.802614 6.365606 7.839468 6.605863 7.437800 8.737015 8.532885 5.329018 9.608330 4.481714 10.071061 2.098716 9.274576 6.040811 7.558929 9.710920 9.406801 4.683758 7.839549 5.116081 4.580159 11.024948 9.399142 0.000000 3.673041 9.318928 6.703843 9.547819 2.567742 6.597774 5.135653 7.297715 1.019938 8.244746 6.013063 7.060889 5.891366 7.272305 8.163011 8.225425 5.564234 8.534841 4.909200 8.797555 2.062140 7.780081 5.107100 7.630012 9.084692 9.209341 4.279184 6.650920 5.776346 4.706869 9.769804 8.062544 1.761480 0.000000 9.327015 3.673040 9.558351 6.706013 6.604986 2.567722 7.308015 5.140492 8.247037 1.019939 7.070050 6.019560 5.899872 8.171375 7.278155 8.232366 8.545487 5.566581 8.808730 4.909346 7.785834 2.062141 5.116394 9.093444 7.634468 9.215836 6.661735 4.284745 9.781762 8.074575 5.775726 4.706180 9.257165 7.670516 0.000000 10.729062 2.770939 10.505084 6.295330 8.080787 3.243079 8.340278 5.325410 9.803083 1.018926 7.847928 6.371584 6.613675 8.744745 7.443062 8.539199 9.618313 5.330953 10.081630 4.481453 9.278886 2.098712 6.049224 9.719044 7.562722 9.412622 7.849465 4.689087 11.036563 9.410733 5.114880 4.579004 10.812172 9.255231 1.761479 0.000000 0.3367935 0.1056323 0.0865857 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 14196 NPrTT= 71378 LenC2= 11373 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1779.83308107676 -1779.29313823807 0.539942838684 -1780.21811994445 -0.924981706379 -1780.32203591805 -0.103915973593 -1780.38644837220 -0.064412454155 -1780.39475174714 -0.008303374942 -1780.39663014860 -0.001878401462 -1780.39678601774 -0.000155869136 -1780.39680117274 -0.000015154995 -1780.39697128631 -0.000170113578 -1780.39697061412 0.000000672193 -1780.39697177849 -0.000001164367 -1780.39697184218 -0.000000063687 -1780.39697193204 -0.000000089868 -1780.39697193514 -0.000000003092 -1780.39697193530 -0.000000000166 -1780.39697193532 -0.000000000020 -1780.39697193535 -0.000000000029 -1780.39697194 18 1.775101665511e+03 -8.160625812557e+03 2.622278884379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13631314e-04 3.35622182e+00 2.00008436e-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 34 35 36 16 16 8 8 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 0.038342439 -0.001459411 0.023905553 -0.038343969 -0.001413818 -0.023907717 0.020694097 -0.072443929 -0.003699352 -0.020723133 -0.072442386 0.003613055 -0.062895620 0.018022199 -0.039519904 0.062903018 0.017951159 0.039540424 -0.002097485 0.000642000 0.000617811 0.002097341 0.000640342 -0.000616599 -0.000421442 0.002730514 0.003606927 0.000424311 0.002734035 -0.003601552 0.013948955 0.014411867 -0.003845694 -0.013942743 0.014414153 0.003862993 -0.000000486 -0.006112082 -0.000003727 0.011974782 -0.013314757 -0.003640828 -0.011980152 -0.013315527 0.003624724 -0.000000320 -0.005378280 -0.000003699 -0.031579339 0.062563443 -0.004577680 0.031603399 0.062548792 0.004652039 -0.003623537 -0.002424575 -0.032938730 0.003622910 -0.002467646 0.032936773 0.041401951 -0.002511361 0.035502247 -0.041404445 -0.002452930 -0.035505037 0.000000837 0.006716943 0.000003842 -0.002125559 0.003407023 0.000612109 0.002127512 0.003406710 -0.000607382 -0.000000414 -0.002369386 -0.000001248 0.006128098 -0.005420064 -0.001297117 -0.006129506 -0.005418219 0.001289598 -0.005705585 0.000866964 0.008715326 -0.000347600 -0.000571995 0.007863504 0.005705547 0.000875459 -0.008714619 0.000347227 -0.000562994 -0.007863562 0.009569380 -0.005099760 0.002249905 -0.006991157 0.004172635 -0.001488064 0.006992880 0.004168475 0.001492671 -0.009572194 -0.005093594 -0.002256990 0.072443929 0.021027824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1780.43011660161 -1780.43014657054 -0.000029968935 -1780.43014531673 0.000001253814 -1780.43014695129 -0.000001634566 -1780.43014700531 -0.000000054012 -1780.43014702299 -0.000000017686 -1780.43014702506 -0.000000002070 -1780.43014702517 -0.000000000108 -1780.43014702521 -0.000000000037 -1780.43014703 9 1.773790814885e+03 -8.121273984033e+03 2.603387646336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117168 -88.117126 -18.783392 -18.783331 -18.737241 -18.737235 -14.060973 -14.060930 -14.031631 -14.031566 -10.055714 -10.055662 -10.006728 -10.006714 -9.948927 -9.948914 -9.947475 -9.947458 -9.901827 -9.895775 -9.887594 -9.887578 -7.718234 -7.718192 -5.741355 -5.741314 -5.736422 -5.736380 -5.727823 -5.727780 -0.992833 -0.992746 -0.948664 -0.948489 -0.870792 -0.870703 -0.859747 -0.854143 -0.765254 -0.746528 -0.739810 -0.680543 -0.677182 -0.646660 -0.638384 -0.586593 -0.575706 -0.566683 -0.558931 -0.541728 -0.526913 -0.523645 -0.503928 -0.476597 -0.463147 -0.446688 -0.446209 -0.437494 -0.431696 -0.420452 -0.404515 -0.402680 -0.399258 -0.398764 -0.386813 -0.385329 -0.381559 -0.372439 -0.367932 -0.363961 -0.346636 -0.345359 -0.337972 -0.325154 -0.317842 -0.306537 -0.303818 -0.275495 -0.270915 -0.269564 -0.253439 -0.253368 -0.248206 -0.239212 -0.238994 -0.203279 -0.199182 -0.197013 -0.183709 -0.066396 -0.063023 -0.053473 -0.053388 -0.024994 -0.020700 -0.013755 -0.007761 0.015238 0.028778 0.046823 0.048811 0.085339 0.085813 0.093637 0.104510 0.111266 0.115931 0.127078 0.127931 0.138220 0.140419 0.147450 0.151082 0.169571 0.176943 0.188169 0.193863 0.205299 0.205498 0.221964 0.222276 0.223167 0.235946 0.239275 0.252307 0.257767 0.266299 0.269706 0.270943 0.273892 0.283383 0.290959 0.298566 0.305036 0.310551 0.311734 0.321703 0.333414 0.333744 0.343504 0.346366 0.348142 0.351828 0.360592 0.365431 0.384630 0.384723 0.398139 0.403462 0.407247 0.412194 0.421309 0.423299 0.426874 0.433408 0.435858 0.444669 0.452862 0.454120 0.469790 0.472568 0.478544 0.483145 0.489438 0.492645 0.509590 0.510633 0.523969 0.532080 0.547084 0.560256 0.572778 0.583053 0.593467 0.594875 0.613718 0.617136 0.636835 0.637991 0.657868 0.662905 0.671456 0.675151 0.685796 0.709543 0.715822 0.726960 0.749427 0.752145 0.761696 0.768265 0.783046 0.793300 0.800209 0.801932 0.821835 0.874267 0.886343 0.889890 0.896166 0.922155 0.923279 0.928704 0.928872 0.957809 0.967047 0.993489 1.004742 1.025665 1.029145 1.038486 1.045685 1.046601 1.054851 1.085050 1.092380 1.107487 1.110200 1.169086 1.210169 1.252249 1.266455 1.271901 1.297823 1.299869 1.329222 1.385610 1.408267 1.459853 1.493524 1.647447 1.652374 1.679941 1.699071 5.103676 5.104186 5.111955 5.112084 5.191233 5.191466 7.365403 7.371928 22.303793 22.330111 22.332967 22.417103 22.427827 22.576825 22.577596 22.589400 22.591202 22.661724 22.710885 22.788863 31.405578 31.406477 31.519094 31.527940 41.497764 41.497916 41.547612 41.551061 191.606010 191.612502 121.096110 121.096110 29.117550 29.117554 29.117514 29.117514 22.046037 22.046038 22.043921 22.043919 15.959858 15.959859 15.958089 15.958189 15.955250 15.955251 15.956153 15.957474 15.953262 15.955388 15.953839 15.954903 18.392568 18.392568 17.452862 17.452861 17.460637 17.460639 17.472663 17.472664 2.532464 2.532472 2.459352 2.465593 2.126226 2.128691 2.090289 2.145825 1.628804 1.884482 1.902068 1.848410 1.702406 1.752479 1.753801 1.697584 1.873738 1.766995 1.466639 1.627099 1.494014 1.551958 1.574364 1.481004 1.540436 1.576183 1.683691 1.786174 1.227869 1.834476 2.027072 1.535847 1.507725 1.780385 1.365980 1.556565 1.514667 1.362792 1.502036 1.581753 2.082505 2.239273 1.608243 1.761503 1.491055 1.649013 1.430559 1.801436 2.018172 1.997451 2.354579 2.348683 1.482593 2.010039 1.995976 2.362571 2.360312 1.599066 1.554721 2.042690 2.064881 2.218816 2.218481 1.619150 2.000045 2.276275 2.170583 1.971453 1.868928 1.621722 1.705263 1.533230 1.506127 1.463726 1.542684 1.636989 1.697066 1.539605 1.599947 1.510569 1.464026 1.551569 1.381518 1.291140 1.781533 1.525950 1.584066 1.909922 1.628050 1.672792 1.619196 1.899011 1.436650 1.474257 1.581036 1.418065 1.427329 1.433972 1.431084 1.383003 1.418641 2.004577 1.429874 1.162932 1.423711 1.876552 1.788777 1.566751 1.455605 1.459588 1.947461 1.832164 1.569933 1.948060 1.994868 1.709945 2.895018 1.910968 2.043764 1.634339 2.543379 2.158030 2.073328 2.231509 2.189123 2.162387 2.388234 3.132173 2.982933 1.847195 2.240267 2.444625 2.696901 1.935164 2.329270 2.573992 3.287052 2.568187 2.406428 2.160940 2.231653 2.420950 2.425075 2.449956 2.438236 2.375757 2.489000 3.167115 2.546483 2.205482 2.293622 2.417459 2.540162 2.380458 2.509211 2.510017 2.548948 2.652766 2.633088 2.490055 2.774931 2.819877 2.669581 2.684900 2.616412 2.392527 2.726171 3.108350 3.170689 2.924246 3.032395 2.812355 3.015589 3.046353 3.086587 2.894698 2.729561 2.934406 2.778745 2.887265 2.989175 2.919926 2.770029 2.928598 2.997882 2.899231 2.729844 2.714954 2.846518 2.886931 3.027760 2.925801 2.765810 3.286934 3.262096 2.753078 2.982121 3.708161 4.013565 3.290388 5.022212 5.019765 5.014283 5.040859 13.844315 13.843455 13.878579 13.877126 13.881945 13.882196 29.722588 29.723640 57.409057 57.397556 57.398550 57.407137 57.407299 57.406176 57.407300 57.386163 57.386629 57.394168 57.397727 57.382447 80.073425 80.073516 80.071434 80.072139 105.846620 105.846620 105.846181 105.845342 495.177595 495.184733 1.773790814885D+03 PT6317.400S 2018-01-19T10:07:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O 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 0.234436 0.234437 -0.208630 -0.208631 -0.213105 -0.213106 -0.480829 -0.480830 -0.585358 -0.585359 0.550614 0.550610 -0.726082 -0.387003 -0.387001 -0.210933 0.253167 0.253173 -0.876216 -0.876221 -0.017314 -0.017310 0.244164 0.307174 0.307177 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22729 0.97834 1.00771 1.08832 0.84337 1.79841 1.79794 1.79811 0.21106 0.21095 0.21109 0.69627 0.69258 0.69323 0.62470 0.60082 0.59868 0.74108 1.22729 0.97834 1.00771 1.08831 0.84337 1.79842 1.79792 1.79813 0.21106 0.21095 0.21109 0.69634 0.69233 0.69340 0.62487 0.60022 0.59918 1.13253 0.85919 0.97422 0.86098 1.27377 1.06330 1.03773 0.42341 0.23758 0.38954 1.13253 0.85919 0.97422 0.86098 1.27363 1.06336 1.03782 0.42333 0.23761 0.38958 1.13249 0.85924 0.96854 0.86084 1.05747 1.20906 1.12046 0.25289 0.43158 0.36925 1.13249 0.85924 0.96856 0.86075 1.05705 1.20956 1.12032 0.25234 0.43168 0.36974 1.15914 0.83107 0.82368 0.75943 0.97900 1.01722 1.12637 0.10538 0.21184 0.44155 1.15914 0.83107 0.82369 0.75939 0.97905 1.01707 1.12643 0.10541 0.21189 0.44153 1.15910 0.83134 0.82587 0.71155 1.02731 1.05402 1.06544 0.26059 0.31322 0.32503 1.15910 0.83134 0.82587 0.71149 1.02702 1.05336 1.06638 0.26010 0.31231 0.32646 1.17439 0.81408 0.76669 0.29364 0.84327 0.92095 0.80754 -0.11308 -0.22255 0.17135 1.17439 0.81408 0.76669 0.29364 0.84335 0.92091 0.80752 -0.11321 -0.22261 0.17141 1.17426 0.81406 0.73721 0.61011 0.89866 0.92447 0.82846 0.21534 0.23628 0.27129 1.17434 0.81409 0.74948 0.56075 0.94534 0.89551 0.78877 0.14111 0.09313 0.23300 1.17434 0.81409 0.74948 0.56075 0.94538 0.89548 0.78876 0.14121 0.09308 0.23293 1.17441 0.81407 0.75439 0.54872 0.90136 0.94416 0.75829 -0.06296 0.13246 0.22324 1.17453 0.81418 0.78822 0.23344 0.84966 0.87446 0.75976 0.07771 -0.00159 0.17574 1.17453 0.81418 0.78822 0.23342 0.84960 0.87448 0.75979 0.07768 -0.00163 0.17569 1.17435 0.81406 0.71885 0.86288 0.92700 0.90640 0.81455 0.24120 0.20112 0.15969 1.17435 0.81406 0.71885 0.86289 0.92690 0.90630 0.81472 0.24114 0.20104 0.15992 1.17462 0.81434 0.79198 0.36229 0.84711 0.81873 0.79898 0.11988 0.15076 0.09713 1.17462 0.81434 0.79200 0.36229 0.84724 0.81901 0.79858 0.11953 0.15057 0.09774 0.51318 0.23979 0.50618 0.18785 0.50617 0.18784 0.51564 0.26017 0.47457 0.15816 0.47459 0.15816 0.50367 0.19452 0.50274 0.19676 0.50367 0.19447 0.50276 0.19689 0.48646 0.16836 0.48402 0.16717 0.48402 0.16716 0.48646 0.16838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O 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 0.180026 0.179960 -0.252238 -0.252245 -0.261833 -0.261753 -0.454672 -0.454670 -0.573463 -0.573449 0.543708 0.543835 -0.710140 -0.395518 -0.395517 -0.188142 0.253898 0.254027 -0.820098 -0.820168 0.024176 0.024084 0.247026 0.305977 0.305982 0.224190 0.367268 0.367252 0.301815 0.300498 0.301863 0.300347 0.345177 0.348817 0.348815 0.345165 0.00000 -1.54530779e-03 4.11158181e+00 5.86245288e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0039 10.4506 0.0149 10.4506 -130.1291 -129.1917 -133.4004 -0.0561 17.3747 0.0207 0.7780 1.7154 -2.4933 -0.0561 17.3747 0.0207 -0.3519 63.8658 0.1926 -0.4894 203.9257 0.0332 0.0893 45.0699 -0.0322 61.9363 -11040.3473 -2814.9883 -696.8065 -0.3730 579.6434 0.1853 -1.0899 303.2317 -0.3355 -2247.9947 -1728.8230 -563.9834 -0.7519 488.9927 1.0683 0 -1780.430147 8.533E-9 2.941E-5 0.5783986,1.2753382,-1.8537369,-0.0416841,12.9176619,0.0154147 C01 [X(C12H14N4O4S2)] -0.0015453 4.1115818 0.0058625 @ -0.000032841 -0.000031235 -0.000061588 0.000012741 -0.000034027 0.000060944 -0.000046070 -0.000013678 -0.000045247 0.000036605 -0.000013067 -0.000002593 -0.000018644 0.000022759 0.000004890 -0.000024772 0.000009647 0.000031438 -0.000010636 -0.000029609 -0.000027811 0.000003040 0.000049631 0.000042509 -0.000016000 0.000009213 -0.000039058 0.000008657 0.000008508 0.000013035 0.000008035 -0.000000918 -0.000028022 0.000012831 0.000002779 0.000023449 -0.000001212 -0.000005032 0.000006307 0.000017894 0.000019032 0.000002637 -0.000026530 0.000021149 -0.000003499 0.000001154 -0.000020510 -0.000002131 0.000032715 0.000005948 0.000160669 -0.000027076 0.000022405 -0.000066572 0.000016029 0.000023595 -0.000053196 -0.000006304 0.000014546 0.000019223 0.000031341 0.000000926 0.000088132 0.000061852 -0.000035256 -0.000032117 -0.000000534 0.000003836 -0.000006287 0.000007608 -0.000000274 -0.000006493 -0.000006141 -0.000000688 0.000009527 -0.000000647 0.000000907 0.000000182 0.000008338 -0.000007771 -0.000025656 -0.000041684 -0.000044191 -0.000063027 -0.000003638 0.000003289 0.000002099 0.000014181 0.000005062 0.000013450 0.000002299 0.000002747 0.000002534 -0.000016214 0.000005342 -0.000016053 -0.000000897 -0.000008016 0.000005629 0.000005296 0.000013659 -0.000011155 0.000000678 0.000001940 0.000001837 -0.000001455 -0.000002651 0.000002015 328.2827999999998 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241664 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H14N4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2827999999998 0 1 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18450.inp" -scrdir="/scratch/" chk=000241664-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 000241664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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| 0.000165 0.000030 0.017607 0.004694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.787214e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.6653877052 264 608 264 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2827999999998 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.485345 0.000000 3.720975 9.779278 0.000000 9.776876 3.720587 8.237032 0.000000 2.769692 8.114140 4.680519 8.169127 0.000000 8.114135 2.769721 8.171188 4.681445 5.579394 0.000000 3.443368 7.727300 2.364355 6.738729 2.870830 5.875270 0.000000 7.724827 3.444698 6.738766 2.364332 5.873155 2.872714 4.834565 0.000000 2.709195 9.770884 5.963653 9.708348 2.327965 7.106961 4.670534 7.484399 0.000000 9.777043 2.709187 9.717203 5.965358 7.112336 2.327949 7.493062 4.674916 8.795722 0.000000 4.726083 6.835054 3.012050 5.417333 3.917270 5.360665 1.422939 3.731684 5.685056 7.060881 0.000000 6.833015 4.727467 5.417378 3.012004 5.358604 3.919174 3.731686 1.422938 7.053110 5.690722 2.461592 0.000000 5.494380 5.496493 4.403626 4.403589 3.999148 4.001379 2.418705 2.418703 5.804671 5.812020 1.417200 1.417200 0.000000 5.567886 7.448414 2.937193 5.384480 5.243609 6.398857 2.502840 4.268278 6.862953 8.043985 1.421211 2.847173 2.457403 0.000000 7.446914 5.568559 5.384532 2.937130 6.397028 5.245157 4.268277 2.502842 8.036948 6.867887 2.847171 1.421213 2.457402 2.472607 0.000000 6.876417 6.877307 4.302365 4.302306 6.318193 6.319811 3.764446 3.764447 7.925653 7.931459 2.434361 2.434363 2.802865 1.410539 1.410539 0.000000 2.891099 9.082443 1.268452 7.944203 3.427091 7.239186 1.385691 6.165694 4.880347 8.784004 2.527206 4.976501 3.749634 3.062801 5.276517 4.466856 0.000000 9.079937 2.891231 7.944242 1.268453 7.237130 3.428189 6.165693 1.385689 8.775080 4.882349 4.976496 2.527197 3.749631 5.276508 3.062786 4.466843 7.466489 0.000000 1.902315 9.896898 2.442267 9.177297 2.959697 7.777750 2.441157 7.203431 4.121777 9.210775 3.827140 6.167110 4.817361 4.571680 6.662653 5.962378 1.535733 8.561313 0.000000 9.894120 1.902344 9.177411 2.442253 7.775801 2.960443 7.203524 2.441221 9.201436 4.121789 6.167184 3.827193 4.817443 6.662704 4.571697 5.962403 8.561401 1.535747 9.500898 0.000000 1.864994 9.210174 4.733421 9.011537 1.265239 6.652991 3.409464 6.781649 1.371743 8.295153 4.554062 6.184239 4.841010 5.737907 7.106330 6.887820 3.586819 8.133849 2.849861 8.714281 0.000000 9.212393 1.865001 9.016195 4.734432 6.654948 1.265240 6.786353 3.412477 8.291449 1.371740 6.188542 4.557486 4.845355 7.110095 5.740643 6.890911 8.138570 3.588184 8.719137 2.850172 7.786002 0.000000 5.270062 5.272683 4.901153 4.901125 3.301934 3.304488 2.621826 2.621820 5.154432 5.162469 2.181167 2.181164 1.098163 3.450983 3.450981 3.901028 4.004352 4.004351 4.759723 4.759823 4.279424 4.284327 0.000000 5.402554 8.512390 2.224195 6.400076 5.587952 7.415890 2.752408 5.358609 7.089459 9.018190 2.177954 3.937855 3.442957 1.090713 3.464250 2.190908 2.779957 6.354020 4.306826 7.751747 5.922328 8.137502 4.347601 0.000000 8.510864 5.402525 6.400128 2.224120 7.414092 5.589202 5.358608 2.752409 9.010873 7.093096 3.937851 2.177953 3.442955 3.464249 1.090712 2.190907 6.354028 2.779937 7.751695 4.306809 8.133683 5.924270 4.347597 4.372459 0.000000 7.631623 7.632143 4.736870 4.736810 7.317527 7.318993 4.657950 4.657953 8.858545 8.863887 3.424914 3.424917 3.898686 2.163050 2.163051 1.095821 5.150634 5.150621 6.681907 6.681916 7.816656 7.819391 4.996849 2.512871 2.512873 0.000000 3.193181 7.477293 3.231802 6.947592 1.902279 5.354450 1.035061 4.823833 3.916545 6.952489 2.102716 3.965354 2.550365 3.403244 4.789061 4.536917 2.049012 6.203609 2.473902 7.053335 2.665556 6.327965 2.296100 3.771690 5.856784 5.510024 0.000000 7.474484 3.195441 6.947640 3.231817 5.352192 1.904891 4.823843 1.035068 6.943415 3.921818 3.965365 2.102727 2.550374 4.789075 3.403259 4.536932 6.203617 2.049031 7.053239 2.474012 6.322963 2.669619 2.296100 5.856799 3.771703 5.510041 4.592137 0.000000 2.421782 10.881766 2.549565 10.057100 3.996481 8.830737 3.348424 8.171956 4.916744 10.192542 4.650052 7.065121 5.762914 5.167385 7.424435 6.577289 2.156080 9.510067 1.099119 10.506079 3.752701 9.736180 5.792905 4.692334 8.501487 7.173703 3.531555 8.075999 0.000000 2.451820 9.499801 3.257049 9.192011 2.545046 7.319242 2.654939 7.104864 4.059812 8.554906 4.046792 6.203765 4.814425 4.989601 6.863553 6.323682 2.206574 8.476192 1.102944 9.297501 2.758365 8.202991 4.569072 4.887782 7.947891 7.129757 2.358647 6.834475 1.811399 0.000000 10.878398 2.421691 10.056856 2.549502 8.828518 3.997159 8.171718 3.348262 10.182401 4.916005 7.064889 4.649854 5.762697 7.424208 5.167197 6.577083 9.509806 2.156011 10.505712 1.099118 9.730803 3.752636 5.792692 8.501254 4.692181 7.173509 8.075745 3.531415 11.499013 10.343927 0.000000 9.496096 2.451917 9.191399 3.257260 7.316857 2.546045 7.104182 2.654561 8.544685 4.059042 6.203225 4.046448 4.813832 6.863210 4.989524 6.323540 8.475505 2.206632 9.296576 1.102944 8.197418 2.758362 4.568272 7.947547 4.887932 7.129739 6.833657 2.357810 10.343249 9.082564 1.811387 0.000000 2.770958 10.722058 6.293729 10.495108 3.243091 8.074859 5.320919 8.330744 1.018926 9.802615 6.365606 7.839468 6.605863 7.437800 8.737015 8.532886 5.329018 9.608331 4.481714 10.071061 2.098716 9.274576 6.040811 7.558929 9.710920 9.406801 4.683758 7.839550 5.116081 4.580159 11.024949 9.399143 0.000000 3.673041 9.318928 6.703844 9.547819 2.567742 6.597774 5.135653 7.297715 1.019939 8.244746 6.013063 7.060889 5.891366 7.272305 8.163011 8.225425 5.564234 8.534841 4.909200 8.797555 2.062141 7.780080 5.107100 7.630012 9.084692 9.209341 4.279185 6.650920 5.776346 4.706870 9.769804 8.062544 1.761481 0.000000 9.327015 3.673040 9.558351 6.706013 6.604986 2.567722 7.308014 5.140492 8.247037 1.019939 7.070050 6.019559 5.899872 8.171375 7.278156 8.232366 8.545486 5.566581 8.808729 4.909347 7.785834 2.062141 5.116394 9.093444 7.634468 9.215836 6.661735 4.284746 9.781761 8.074575 5.775726 4.706180 9.257165 7.670515 0.000000 10.729062 2.770939 10.505085 6.295330 8.080787 3.243080 8.340278 5.325410 9.803084 1.018927 7.847928 6.371583 6.613675 8.744745 7.443062 8.539200 9.618313 5.330953 10.081630 4.481453 9.278886 2.098712 6.049225 9.719045 7.562722 9.412622 7.849466 4.689087 11.036563 9.410734 5.114880 4.579004 10.812172 9.255231 1.761480 0.000000 C12H14N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2827999999998 AuxInfo=1/0/N:16,14,15,13,19,20,11,12,17,18,21,22,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36SSO1O1O1O1NNNNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s11s12;s11;s12;s14s15;s3s7;s4s8;s1s17;s2s18;s1s5s9;s2s6s10;s13;s14;s15;s16;s7;s8;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3367935 0.1056323 0.0865857 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= 14196 NPrTT= 71378 LenC2= 11373 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1779.85836794176 -1778.35507461749 1.503293324266 -1779.51732613477 -1.162251517277 -1780.26756570990 -0.750239575129 -1780.29277673746 -0.025211027561 -1780.41819325451 -0.125416517053 -1780.42807671985 -0.009883465336 -1780.42989736084 -0.001820640987 -1780.42999771533 -0.000100354494 -1780.43001846513 -0.000020749801 -1780.43013745499 -0.000118989860 -1780.43013718254 0.000000272448 -1780.43013775412 -0.000000571579 -1780.43013784438 -0.000000090261 -1780.43013790934 -0.000000064953 -1780.43013791309 -0.000000003748 -1780.43013791335 -0.000000000268 -1780.43013791337 -0.000000000014 -1780.43013791335 0.000000000017 -1780.43013791 19 1.773790828004e+03 -8.121273993389e+03 2.603387639766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133250. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.90D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.18D+02 3.27D+00. 108 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.73D-01 1.14D-01. 108 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.48D-04 2.01D-03. 95 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.23D-07 3.40D-05. 19 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.65D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.66D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.245 -0.041 228.936 10.589 -0.006 136.315 555.381 -0.062 439.974 14.631 -0.004 248.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3018.100S 2018-01-19T10:20:30.000+01:00 -88.11717 -88.11712 -18.78339 -18.78333 -18.73724 -18.73724 -14.06097 -14.06093 -14.03163 -14.03157 -10.05571 -10.05566 -10.00673 -10.00672 -9.94893 -9.94891 -9.94747 -9.94746 -9.90183 -9.89577 -9.88759 -9.88758 -7.71823 -7.71819 -5.74135 -5.74131 -5.73642 -5.73638 -5.72782 -5.72778 -0.99283 -0.99275 -0.94866 -0.94849 -0.87079 -0.87070 -0.85975 -0.85414 -0.76525 -0.74653 -0.73981 -0.68054 -0.67718 -0.64666 -0.63838 -0.58659 -0.57571 -0.56668 -0.55893 -0.54173 -0.52691 -0.52365 -0.50393 -0.47660 -0.46315 -0.44669 -0.44621 -0.43749 -0.43170 -0.42045 -0.40452 -0.40268 -0.39926 -0.39877 -0.38681 -0.38533 -0.38156 -0.37244 -0.36793 -0.36396 -0.34664 -0.34536 -0.33797 -0.32515 -0.31784 -0.30654 -0.30382 -0.27550 -0.27092 -0.26956 -0.25344 -0.25337 -0.24821 -0.23921 -0.23899 -0.20328 -0.19918 -0.19701 -0.18371 -0.06640 -0.06302 -0.05347 -0.05339 -0.02499 -0.02070 -0.01375 -0.00776 0.01524 0.02878 0.04682 0.04881 0.08534 0.08581 0.09363 0.10451 0.11127 0.11593 0.12707 0.12793 0.13822 0.14042 0.14745 0.15108 0.16957 0.17694 0.18817 0.19386 0.20530 0.20550 0.22196 0.22227 0.22316 0.23595 0.23927 0.25231 0.25777 0.26630 0.26971 0.27095 0.27389 0.28338 0.29095 0.29858 0.30504 0.31055 0.31173 0.32170 0.33342 0.33374 0.34352 0.34637 0.34815 0.35182 0.36058 0.36543 0.38464 0.38472 0.39814 0.40347 0.40725 0.41219 0.42131 0.42331 0.42687 0.43340 0.43587 0.44468 0.45286 0.45412 0.46980 0.47257 0.47855 0.48315 0.48943 0.49265 0.50960 0.51063 0.52397 0.53208 0.54709 0.56025 0.57278 0.58306 0.59346 0.59487 0.61372 0.61714 0.63684 0.63800 0.65787 0.66290 0.67147 0.67515 0.68580 0.70954 0.71583 0.72696 0.74943 0.75214 0.76170 0.76827 0.78304 0.79330 0.80022 0.80195 0.82182 0.87427 0.88634 0.88989 0.89616 0.92215 0.92328 0.92870 0.92887 0.95780 0.96705 0.99349 1.00475 1.02567 1.02914 1.03849 1.04568 1.04660 1.05486 1.08505 1.09238 1.10749 1.11020 1.16908 1.21017 1.25225 1.26646 1.27189 1.29782 1.29986 1.32924 1.38562 1.40828 1.45989 1.49355 1.64745 1.65237 1.67993 1.69906 5.10367 5.10418 5.11197 5.11209 5.19125 5.19148 7.36540 7.37193 22.30379 22.33011 22.33297 22.41710 22.42782 22.57682 22.57760 22.58940 22.59120 22.66172 22.71089 22.78886 31.40558 31.40648 31.51909 31.52794 41.49777 41.49792 41.54761 41.55106 191.60601 191.61250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O 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 0.180033 0.179967 -0.252218 -0.252224 -0.261831 -0.261752 -0.454709 -0.454704 -0.573454 -0.573439 0.543795 0.543920 -0.710163 -0.395575 -0.395571 -0.188136 0.253858 0.253982 -0.820099 -0.820167 0.024168 0.024076 0.247037 0.305999 0.306004 0.224181 0.367276 0.367261 0.301810 0.300499 0.301858 0.300347 0.345177 0.348816 0.348815 0.345164 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 20 21 22 S S O O O O N N N N C C C C C C C C C C C C 0.180033 0.179967 -0.252218 -0.252224 -0.261831 -0.261752 -0.087432 -0.087443 0.120539 0.120539 0.543795 0.543920 -0.463125 -0.089577 -0.089568 0.036045 0.253858 0.253982 -0.217791 -0.217962 0.024168 0.024076 0.00000 4.04128057e-03 -4.11155390e+00 4.08456757e-03 2.97245313e+02 -4.07737355e-02 2.28935664e+02 1.05893999e+01 -6.08495500e-03 1.36314864e+02 -4.5458 0.0009 0.0015 0.0020 1.7630 6.9487 15.4723 26.6491 32.0205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4654 26.6100 32.0200 42.8869 55.6090 66.2953 67.0296 79.6229 92.9633 111.1882 133.0311 161.9321 164.2473 179.2528 194.4649 219.2524 247.7491 276.7383 285.8457 333.1394 345.0434 390.1891 391.1254 405.5681 443.0176 443.3239 461.6119 472.8980 473.0475 493.0754 498.4072 548.8211 549.2386 576.9144 582.8703 614.8704 615.4109 626.1826 644.5534 644.5705 657.5151 702.6216 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