Gaussian 09 GINC-KIMIK2025 CBGUSER 000281350 EM64L-G09RevD.01 23-Mar-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 394.32099999999974 0 1 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19066.inp" -scrdir="/scratch/" chk=000281350.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 000281350 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 32 32 16 16 16 16 16 14 14 14 14 14 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 3 3 4 5 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 17 18 18 18 19 19 20 20 21 21 22 22 23 24 26 27 27 27 6 7 10 20 25 26 15 16 16 17 9 13 19 25 39 12 25 26 14 16 17 15 28 29 30 31 18 32 33 34 21 22 23 24 23 35 24 36 37 38 27 40 41 42 1.4464 1.4328 1.7721 1.709 1.7912 1.8007 1.4651 1.3724 1.1993 1.2039 1.2418 1.4872 1.4445 1.3684 1.031 1.3504 1.3474 1.3164 1.5403 1.5528 1.5693 1.5328 1.1052 1.1153 1.1027 1.1033 1.4852 1.1009 1.1062 1.1041 1.4018 1.409 1.401 1.4044 1.398 1.0898 1.3913 1.0905 1.1013 1.0981 1.4653 1.1025 1.1074 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 6 7 7 10 25 15 9 8 1 1 25 12 11 8 8 8 14 14 16 13 13 13 15 15 28 3 3 3 14 14 30 3 3 4 5 5 13 17 17 17 32 32 33 9 9 21 1 1 23 19 19 23 19 19 24 20 20 21 20 20 22 2 2 10 2 2 12 26 26 26 40 40 41 1 1 1 1 1 1 2 3 8 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 7 10 20 10 20 20 26 16 13 19 25 39 39 25 26 14 16 17 16 17 17 15 28 29 28 29 29 14 30 31 30 31 31 4 13 13 13 18 18 32 33 34 33 34 34 21 22 22 23 24 24 23 35 35 24 36 36 21 37 37 22 38 38 10 11 11 12 27 27 40 41 42 41 42 42 120.6241 99.1602 110.4997 107.7344 111.7321 105.1923 87.3147 111.4615 116.9911 119.8415 123.5871 118.6596 117.4129 114.271 115.9014 113.0276 113.4453 104.6825 104.0932 112.0914 109.6645 105.8931 112.5006 110.1967 111.7578 111.5135 105.0934 107.47 104.5558 105.048 114.0599 113.8787 110.9033 120.6128 110.433 128.9449 119.1731 125.2537 115.5663 111.7157 112.6122 111.1602 107.6897 107.1871 106.1519 120.0016 118.1204 121.4459 120.4092 119.4144 120.174 118.9628 120.9811 120.0526 118.768 120.479 120.7512 120.1897 120.4889 119.319 120.4587 119.9834 119.5564 122.8579 111.2114 125.9214 111.3015 120.0386 128.6598 112.209 111.1826 112.064 106.7252 107.7321 106.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 7 7 20 20 6 6 7 7 10 10 26 26 25 25 16 16 16 15 15 13 9 9 9 8 8 1 1 39 39 25 12 12 11 11 8 8 8 16 16 16 17 17 17 8 8 14 14 17 17 8 8 14 14 16 16 13 13 13 28 28 28 29 29 29 5 5 5 13 13 13 9 9 22 22 9 9 21 21 1 1 24 24 1 1 23 23 19 19 35 35 19 19 36 36 2 2 2 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 10 10 10 10 10 10 20 20 20 20 20 20 25 25 26 26 15 15 15 16 16 9 13 13 13 19 19 25 25 25 25 12 25 25 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 25 39 25 39 25 39 23 24 23 24 23 24 10 11 12 27 14 30 31 4 13 19 14 16 17 21 22 2 11 2 11 26 2 10 2 27 15 28 29 15 28 29 15 28 29 3 4 3 4 3 4 5 18 5 18 5 18 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 20 37 20 37 20 38 20 38 40 41 42 40 41 42 171.9131 -14.9682 -61.6956 111.4231 57.6227 -129.2585 165.4174 -14.0204 28.1539 -151.2838 -88.4632 92.0991 178.9142 -0.0344 0.085 -179.9676 6.2163 127.7701 -115.3885 179.4431 -1.5686 -179.8054 70.6889 -47.5224 -167.0478 85.2741 -102.1595 171.9168 -9.2936 -1.2816 177.508 0.0953 -0.0228 -178.9321 -0.1197 179.9386 -116.494 5.8577 122.7743 7.0411 129.3929 -113.6905 125.4881 -112.1601 4.7565 119.6304 -61.4891 -3.6328 175.2478 -123.7312 55.1493 -123.4934 57.4126 -0.6212 -179.7151 114.4734 -64.6206 -8.1871 -123.5952 107.7247 -131.0114 113.5805 -15.0996 111.6861 -3.722 -132.4021 -10.1253 -131.4704 109.559 168.9059 47.5608 -71.4097 172.0511 -8.6416 -0.2626 179.0447 -172.3626 7.1563 0.0909 179.6098 -179.7568 0.8096 -0.3233 -179.7569 179.5878 0.0408 0.1487 -179.3983 0.376 179.8163 -178.9379 0.5024 -0.0321 179.5168 -179.5497 -0.0008 59.932 179.3768 -61.4307 -120.1308 -0.686 118.5065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 20100 NPrTT= 102085 LenC2= 15313 LenP2D= 45933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00190 0.00244 0.00477 0.00531 0.00706 0.00826 0.00995 0.01224 0.01370 0.01588 0.01877 0.01900 0.01950 0.02050 0.02084 0.02088 0.02094 0.02114 0.02136 0.02197 0.02353 0.02476 0.02597 0.02886 0.03741 0.04000 0.04158 0.05230 0.05589 0.05944 0.06262 0.06851 0.07301 0.07435 0.07725 0.07736 0.08082 0.08706 0.09182 0.10524 0.11077 0.11309 0.11575 0.12299 0.12769 0.13770 0.15117 0.15740 0.15938 0.15966 0.15984 0.15990 0.16004 0.16009 0.16052 0.16254 0.16750 0.19103 0.20016 0.20715 0.21969 0.22291 0.22700 0.23049 0.23726 0.24062 0.24658 0.24754 0.25010 0.25121 0.25193 0.25555 0.25718 0.25923 0.26145 0.26716 0.27346 0.27912 0.28241 0.29427 0.29848 0.31552 0.32157 0.32876 0.32960 0.33152 0.33233 0.33305 0.33331 0.33398 0.33405 0.33550 0.33620 0.33858 0.33894 0.33962 0.34748 0.34831 0.35495 0.36197 0.36724 0.41100 0.41973 0.42528 0.44358 0.45125 0.45562 0.46187 0.46632 0.47673 0.50790 0.52569 0.52937 0.58381 0.64684 0.87410 1.00549 1.01127 1.04651 RFO step: Lambda=-6.66620234D-08. 1 2 0.00118134 0.00000054 0.00000031 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 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.07120 3.05808 3.71216 3.56701 3.49856 3.48964 2.82585 2.64082 2.34071 2.37080 2.45327 2.83383 2.72409 2.60093 1.94773 2.63602 2.53846 2.51388 2.92371 2.97568 2.95449 2.91541 2.08319 2.08737 2.07859 2.08516 2.84989 2.07837 2.09324 2.09033 2.69001 2.67914 2.66025 2.65188 2.65841 2.06671 2.66590 2.06758 2.06893 2.06759 2.82760 2.08825 2.08205 2.08746 2.13158 1.78268 1.89501 1.91942 1.92328 1.77481 1.47512 1.91727 1.96228 2.00723 2.05766 1.85175 2.07417 1.98123 2.00174 1.91447 1.96430 1.89441 1.80347 1.97544 1.91206 1.80774 1.95538 1.88031 1.96700 1.95514 1.89610 1.84064 1.85971 1.87172 1.98538 1.97256 1.92461 2.15165 1.90515 2.22588 2.09694 2.16426 2.02102 1.93166 1.90077 1.91549 1.92407 1.92277 1.86789 2.17460 1.99651 2.11207 2.07028 2.03247 2.18008 2.09036 2.08448 2.10832 2.09449 2.07065 2.11802 2.04635 2.10699 2.12922 2.04298 2.10772 2.13245 2.15645 1.98267 2.14406 1.98328 2.12422 2.17557 1.94537 1.89576 1.94744 1.89654 1.88071 1.89689 -2.70108 -0.32527 -0.41343 1.96239 1.62448 -2.28289 3.11617 0.00159 0.73947 -2.37511 -1.29562 1.87298 3.12357 -0.02076 0.03284 -3.09341 0.39228 2.50783 -1.71446 3.07154 -0.10204 -3.10175 1.62545 -0.37191 -2.49126 0.05633 -3.08464 2.27924 -0.85936 0.00130 -3.13730 0.02164 0.00529 -3.13903 -0.03842 3.08730 -1.65529 0.46943 2.55393 0.44294 2.56767 -1.63102 2.50945 -1.64901 0.43549 1.83925 -1.33606 -0.22459 2.88328 -2.33467 0.77320 -2.41792 0.76928 -0.28821 2.89898 1.71415 -1.38184 -0.51473 -2.54636 1.52468 -2.63166 1.61990 -0.59225 1.50686 -0.52477 -2.73692 -0.01153 -2.12934 2.11434 3.08249 0.96469 -1.07482 -3.14096 -0.00532 -0.00003 3.13561 3.13765 0.00365 -0.00334 -3.13735 -3.10687 0.07221 0.00523 -3.09888 3.10420 -0.02824 -0.00848 -3.14091 -0.00075 3.10285 -3.13630 -0.03271 0.00722 3.13952 3.14102 -0.00987 1.04685 3.13582 -1.05669 -2.07765 0.01132 2.10199 0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00004 -0.00002 0.00004 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00017 -0.00034 -0.00032 -0.00028 -0.00029 -0.00026 -0.00022 -0.00037 -0.00035 -0.00030 0.00040 0.00051 0.00020 0.00032 0.00028 0.00039 -0.00020 -0.00013 -0.00006 0.00002 -0.00011 -0.00003 0.00029 0.00025 0.00028 0.00017 0.00012 0.00016 0.00026 0.00022 0.00025 -0.00021 -0.00026 -0.00025 -0.00029 -0.00034 -0.00033 0.00003 0.00004 -0.00011 -0.00010 -0.00002 -0.00001 0.00010 0.00011 -0.00001 0.00007 0.00007 0.00016 0.00001 -0.00005 -0.00008 -0.00013 0.00002 -0.00007 0.00001 -0.00007 -0.00001 0.00005 -0.00002 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00011 0.00017 -0.00001 0.00013 -0.00002 -0.00002 0.00008 0.00018 0.00000 -0.00007 -0.00001 -0.00020 -0.00006 0.00010 0.00008 -0.00009 0.00003 0.00002 0.00004 -0.00002 0.00025 -0.00006 0.00002 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00002 -0.00011 0.00016 0.00002 -0.00007 0.00004 -0.00002 -0.00005 -0.00024 -0.00021 0.00003 0.00001 0.00045 -0.00002 -0.00008 0.00001 -0.00019 -0.00017 0.00012 0.00004 -0.00006 -0.00006 -0.00005 0.00002 0.00003 -0.00005 -0.00007 -0.00003 0.00001 0.00009 -0.00004 0.00006 -0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00005 -0.00010 0.00002 0.00003 0.00001 -0.00008 0.00008 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00006 0.00015 -0.00004 -0.00012 -0.00002 -0.00006 0.00008 -0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00019 -0.00041 0.00022 -0.00038 0.00018 -0.00042 0.00143 0.00129 0.00147 0.00133 0.00142 0.00128 0.00022 -0.00003 -0.00010 -0.00012 0.00001 -0.00003 0.00001 -0.00031 -0.00024 0.00018 -0.00071 -0.00099 -0.00071 -0.00018 0.00005 -0.00065 -0.00038 0.00003 0.00030 -0.00023 0.00014 -0.00010 0.00021 0.00022 -0.00053 -0.00051 -0.00050 -0.00033 -0.00031 -0.00030 -0.00062 -0.00060 -0.00059 0.00091 0.00098 0.00038 0.00045 0.00068 0.00074 0.00015 0.00005 0.00054 0.00044 0.00034 0.00024 0.00020 0.00026 0.00014 0.00011 0.00017 0.00005 0.00017 0.00023 0.00011 -0.00032 -0.00037 -0.00036 -0.00022 -0.00026 -0.00026 0.00006 0.00008 -0.00019 -0.00016 -0.00002 0.00003 0.00020 0.00025 -0.00003 0.00010 0.00012 0.00025 0.00004 -0.00006 -0.00011 -0.00021 0.00003 -0.00010 0.00001 -0.00013 -0.00005 0.00005 -0.00011 -0.00001 -0.00008 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 3.07131 3.05825 3.71215 3.56714 3.49854 3.48963 2.82594 2.64100 2.34070 2.37073 2.45326 2.83363 2.72403 2.60103 1.94780 2.63593 2.53849 2.51391 2.92374 2.97566 2.95474 2.91535 2.08321 2.08736 2.07861 2.08513 2.84993 2.07837 2.09321 2.09033 2.68999 2.67916 2.66024 2.65190 2.65838 2.06672 2.66586 2.06759 2.06898 2.06760 2.82758 2.08824 2.08205 2.08746 2.13163 1.78261 1.89499 1.91944 1.92317 1.77497 1.47514 1.91720 1.96232 2.00721 2.05761 1.85151 2.07396 1.98126 2.00175 1.91492 1.96428 1.89432 1.80348 1.97526 1.91190 1.80786 1.95542 1.88024 1.96694 1.95509 1.89612 1.84067 1.85966 1.87165 1.98535 1.97257 1.92470 2.15160 1.90521 2.22587 2.09691 2.16432 2.02098 1.93165 1.90082 1.91539 1.92409 1.92280 1.86791 2.17452 1.99659 2.11208 2.07032 2.03245 2.18007 2.09036 2.08450 2.10831 2.09449 2.07060 2.11807 2.04637 2.10696 2.12922 2.04298 2.10766 2.13250 2.15660 1.98264 2.14394 1.98326 2.12416 2.17565 1.94534 1.89581 1.94744 1.89652 1.88072 1.89688 -2.70089 -0.32568 -0.41321 1.96201 1.62466 -2.28332 3.11760 0.00288 0.74094 -2.37377 -1.29421 1.87426 3.12380 -0.02079 0.03274 -3.09353 0.39229 2.50780 -1.71445 3.07123 -0.10228 -3.10157 1.62474 -0.37289 -2.49197 0.05615 -3.08459 2.27859 -0.85974 0.00133 -3.13700 0.02141 0.00543 -3.13913 -0.03821 3.08753 -1.65582 0.46893 2.55344 0.44261 2.56736 -1.63132 2.50883 -1.64961 0.43490 1.84016 -1.33509 -0.22421 2.88373 -2.33399 0.77395 -2.41777 0.76933 -0.28767 2.89942 1.71449 -1.38160 -0.51453 -2.54610 1.52482 -2.63155 1.62006 -0.59220 1.50703 -0.52454 -2.73681 -0.01185 -2.12970 2.11398 3.08227 0.96442 -1.07508 -3.14091 -0.00524 -0.00022 3.13544 3.13763 0.00368 -0.00314 -3.13709 -3.10690 0.07231 0.00535 -3.09863 3.10424 -0.02830 -0.00859 -3.14112 -0.00071 3.10275 -3.13630 -0.03283 0.00717 3.13956 3.14091 -0.00988 1.04677 3.13574 -1.05676 -2.07775 0.01122 2.10191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.006079 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 3 3 4 5 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 17 18 18 18 19 19 20 20 21 21 22 22 23 24 26 27 27 27 6 7 10 20 25 26 15 16 16 17 9 13 19 25 39 12 25 26 14 16 17 15 28 29 30 31 18 32 33 34 21 22 23 24 23 35 24 36 37 38 27 40 41 42 1.6252 1.6183 1.9644 1.8876 1.8514 1.8466 1.4954 1.3975 1.2386 1.2546 1.2982 1.4996 1.4415 1.3764 1.0307 1.3949 1.3433 1.3303 1.5472 1.5747 1.5634 1.5428 1.1024 1.1046 1.0999 1.1034 1.5081 1.0998 1.1077 1.1062 1.4235 1.4177 1.4077 1.4033 1.4068 1.0937 1.4107 1.0941 1.0948 1.0941 1.4963 1.1051 1.1018 1.1046 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 6 7 7 10 25 15 9 8 1 1 25 12 11 8 8 8 14 14 16 13 13 13 15 15 28 3 3 3 14 14 30 3 3 4 5 5 13 17 17 17 32 32 33 9 9 21 1 1 23 19 19 23 19 19 24 20 20 21 20 20 22 2 2 10 2 2 12 26 26 26 40 40 41 1 1 1 1 1 1 2 3 8 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 7 10 20 10 20 20 26 16 13 19 25 39 39 25 26 14 16 17 16 17 17 15 28 29 28 29 29 14 30 31 30 31 31 4 13 13 13 18 18 32 33 34 33 34 34 21 22 22 23 24 24 23 35 35 24 36 36 21 37 37 22 38 38 10 11 11 12 27 27 40 41 42 41 42 42 122.1304 102.14 108.5758 109.9746 110.196 101.6892 84.518 109.8513 112.4304 115.006 117.8952 106.0976 118.8411 113.5159 114.6912 109.691 112.5461 108.5414 103.3313 113.1846 109.5531 103.5759 112.0352 107.7336 112.7008 112.0215 108.6382 105.4608 106.5537 107.2414 113.7537 113.0192 110.2722 123.2803 109.1571 127.5334 120.1455 124.0028 115.7957 110.6761 108.9061 109.7493 110.2413 110.1665 107.0223 124.5956 114.3914 121.0129 118.6185 116.4519 124.9096 119.7691 119.4321 120.7979 120.0054 118.6397 121.3534 117.2471 120.7215 121.9951 117.0543 120.7632 122.1802 123.5556 113.5988 122.8455 113.6336 121.7088 124.6512 111.4614 108.6191 111.5802 108.6638 107.7569 108.6837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 7 7 20 20 6 6 7 7 10 10 26 26 25 25 16 16 16 15 15 13 9 9 9 8 8 1 1 39 39 25 12 12 11 11 8 8 8 16 16 16 17 17 17 8 8 14 14 17 17 8 8 14 14 16 16 13 13 13 28 28 28 29 29 29 5 5 5 13 13 13 9 9 22 22 9 9 21 21 1 1 24 24 1 1 23 23 19 19 35 35 19 19 36 36 2 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 10 10 10 10 10 10 20 20 20 20 20 20 25 25 26 26 15 15 15 16 16 9 13 13 13 19 19 25 25 25 25 12 25 25 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 25 39 25 39 25 39 23 24 23 24 23 24 10 11 12 27 14 30 31 4 13 19 14 16 17 21 22 2 11 2 11 26 2 10 2 27 15 28 29 15 28 29 15 28 29 3 4 3 4 3 4 5 18 5 18 5 18 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 20 37 20 37 20 38 20 38 40 41 42 40 41 -154.7608 -18.6364 -23.6878 112.4365 93.0756 -130.8 178.5434 0.0912 42.3685 -136.0837 -74.2338 107.314 178.9675 -1.1897 1.8816 -177.2393 22.4758 143.6882 -98.2312 175.9862 -5.8467 -177.7174 93.1314 -21.3087 -142.7388 3.2273 -176.7368 130.591 -49.2376 0.0743 -179.7543 1.24 0.303 -179.8529 -2.2013 176.8895 -94.8413 26.8965 146.3296 25.3787 147.1166 -93.4503 143.7806 -94.4815 24.9516 105.3814 -76.5509 -12.8681 165.1996 -133.7665 44.3012 -138.5365 44.0763 -16.5133 166.0995 98.2138 -79.1733 -29.4918 -145.8956 87.3576 -150.7829 92.8132 -33.9335 86.3365 -30.0673 -156.8141 -0.6606 -122.002 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.32099999999974 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0.23555 0.50512 0.24805 -0.2500 3.0330 -2.7334 4.0906 -177.5218 -178.8586 -166.6993 0.2540 -33.4889 4.9105 -3.1619 -4.4987 7.6606 0.2540 -33.4889 4.9105 -87.1960 3.2887 59.3172 12.6607 106.8972 -19.0386 -86.3760 7.8593 1.5888 -46.4124 -16440.0312 -2837.9088 -2146.7996 -650.4221 -843.4168 -368.9805 559.7336 -26.0214 608.4114 -3429.3067 -3080.6088 -798.9321 293.8787 -269.1642 -72.5177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.32099999999974 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.460285 0.000000 9.137137 12.383870 0.000000 8.926210 11.554053 2.320954 0.000000 10.261845 12.331238 4.132458 3.888343 0.000000 1.625210 5.330180 9.526145 9.353309 11.194337 0.000000 1.618266 4.568995 9.872727 9.882903 10.716581 2.838597 0.000000 6.811123 9.468742 3.381356 3.268781 3.555410 7.668008 7.375175 0.000000 6.081198 9.135701 3.269356 3.218537 4.667863 6.728559 6.825228 1.298214 0.000000 1.964392 2.852858 9.981808 9.322947 10.641865 2.800524 2.940998 7.410936 6.809515 0.000000 3.297521 2.687591 10.073947 9.427036 9.846326 4.752074 3.306857 6.997780 6.808411 2.388371 0.000000 4.599471 2.673827 11.099456 10.399895 10.428386 6.038234 4.321546 7.883342 7.868598 3.596444 1.394920 0.000000 8.259458 10.922083 2.424193 2.527912 2.447122 9.025512 8.840597 1.499598 2.328046 8.863173 8.465551 9.307681 0.000000 8.864881 11.825563 2.417910 3.647646 2.845283 9.622197 9.256999 2.491187 3.175602 9.726269 9.276872 10.106226 1.547160 0.000000 8.948929 12.319541 1.495377 3.555039 4.105204 9.463243 9.454110 3.229565 3.317469 9.975953 9.874354 10.849005 2.427841 1.542767 0.000000 8.684525 11.546645 1.397461 1.238649 3.352600 9.197048 9.480860 2.557180 2.656426 9.287544 9.256953 10.221922 1.574662 2.448831 2.368187 0.000000 9.144893 11.258277 3.624842 3.033307 1.254574 10.039342 9.699300 2.486814 3.560777 9.484737 8.821134 9.488328 1.563447 2.596668 3.763883 2.563557 0.000000 8.817608 10.450437 4.605407 3.257549 2.442228 9.739678 9.486426 2.891850 3.815327 8.851890 8.168083 8.777188 2.602078 3.951925 4.988862 3.291363 1.508097 0.000000 4.644975 7.820411 4.637904 4.499914 5.855959 5.372793 5.415033 2.312034 1.441527 5.430806 5.536221 6.684234 3.660071 4.406840 4.561109 4.080329 4.725841 4.723247 0.000000 1.887581 5.581161 7.294895 7.090601 8.433024 2.856356 2.879383 4.946650 4.195788 2.987352 3.670980 5.020295 6.380692 7.029269 7.138295 6.807658 7.306652 7.056062 2.758094 0.000000 4.145999 6.889954 5.749261 5.549954 6.142251 5.257289 4.631827 2.799318 2.536635 4.807288 4.406976 5.447942 4.296057 4.985928 5.468771 5.092127 5.077666 4.944521 1.423494 2.402933 0.000000 4.123786 7.731117 5.122750 5.011636 7.048389 4.448684 5.166310 3.566422 2.403321 5.061150 5.771408 7.065752 4.728487 5.418414 5.213346 4.755524 5.898120 5.852933 1.417737 2.400067 2.473042 0.000000 2.844327 5.675369 7.023935 6.798672 7.520414 4.146134 3.286058 4.202573 3.800456 3.563202 3.271487 4.445895 5.697695 6.342714 6.736792 6.416662 6.455884 6.206198 2.448238 1.407744 1.406770 2.852433 0.000000 2.809288 6.674600 6.521845 6.366650 8.286285 3.043700 4.008438 4.756265 3.716742 3.897377 4.967257 6.335433 6.037214 6.695675 6.534975 6.155004 7.127601 6.959497 2.449595 1.403313 2.856650 1.410731 2.492414 0.000000 2.878030 1.851359 10.584814 9.873617 10.737224 4.025393 3.224470 7.719550 7.332902 1.376352 1.343294 2.290313 9.189916 10.054300 10.495833 9.801074 9.641174 8.943168 5.991634 3.752638 5.087719 5.916271 3.848744 4.895526 0.000000 5.166694 1.846639 12.259158 11.461862 11.649900 6.409425 4.932033 9.094932 9.011305 3.852702 2.294729 1.330288 10.520430 11.370689 12.072534 11.361987 10.686004 9.891779 7.790547 5.911721 6.632013 8.029202 5.556153 7.174226 2.486845 0.000000 6.636319 2.924657 13.520065 12.667201 12.585723 7.857571 6.276768 10.277706 10.305105 5.317716 3.724939 2.504420 11.660923 12.508695 13.309841 12.575292 11.691765 10.848418 9.143089 7.379935 7.932320 9.465829 6.932522 8.654102 3.966878 1.496303 0.000000 8.434823 11.396021 3.357364 4.560861 3.395545 9.297539 8.651327 2.558434 3.303200 9.384014 8.785643 9.564644 2.211041 1.102377 2.215409 3.379616 3.158533 4.406374 4.263076 6.670886 4.593222 5.363083 5.881318 6.510125 9.634487 10.858239 11.971261 0.000000 9.907531 12.705391 2.913064 4.035094 2.322229 10.702660 10.266907 3.358533 4.181853 10.703256 10.134244 10.883310 2.157521 1.104588 2.208661 2.948953 2.583832 4.082764 5.440580 8.071480 5.943734 6.485628 7.316162 7.771053 10.967590 12.158479 13.232237 1.792670 0.000000 9.916357 13.373225 2.093633 4.318655 4.585265 10.387493 10.366367 4.290060 4.412329 11.016699 10.912312 11.873768 3.361637 2.226454 1.099944 3.207237 4.503865 5.835942 5.625108 8.139557 6.511318 6.215326 7.755807 7.512635 11.544540 13.110175 14.337915 2.821788 2.457184 0.000000 8.141046 11.741819 2.105188 4.032786 4.950225 8.586600 8.625042 3.233575 2.993011 9.309808 9.341442 10.382746 2.935280 2.220138 1.103419 2.917363 4.435992 5.509593 4.007825 6.393129 4.964658 4.500208 6.116036 5.748271 9.898080 11.586200 12.874073 2.471891 3.113897 1.807887 0.000000 9.708651 10.999805 5.481291 4.076107 2.598081 10.683219 10.340494 3.940340 4.910996 9.609894 8.775258 9.251054 3.545700 4.745957 5.866597 4.202888 2.157607 1.099828 5.774466 8.000127 5.878854 6.915025 7.087937 7.976908 9.595548 10.332928 11.175623 5.191476 4.665220 6.621415 6.479192 0.000000 8.732647 10.466615 4.342556 2.536156 3.151639 9.500774 9.572941 3.103082 3.685638 8.723188 8.322488 9.041196 2.808564 4.297500 5.032645 2.951770 2.141003 1.107693 4.627473 6.967539 5.091535 5.552203 6.311224 6.693356 8.950403 10.091060 11.115227 4.903453 4.530790 5.906163 5.513843 1.810964 0.000000 7.922791 9.413324 5.072033 3.859673 3.155931 8.944055 8.533111 2.572584 3.502044 7.903842 7.097975 7.679996 2.869765 4.199522 5.283506 3.789499 2.150656 1.106157 4.116513 6.221527 4.089862 5.324217 5.279556 6.293668 7.918702 8.807410 9.764981 4.409047 4.522025 6.223900 5.614356 1.808878 1.779875 0.000000 5.023222 7.295003 5.780922 5.573125 5.470364 6.255955 5.298676 2.518988 2.789230 5.535315 4.684856 5.501660 3.956901 4.615440 5.390628 5.036936 4.502814 4.399426 2.180007 3.408648 1.093656 3.455697 2.179580 3.950000 5.582550 6.764528 7.939801 4.135232 5.457520 6.405883 5.052757 5.244391 4.769991 3.481588 0.000000 4.998287 8.655932 4.619529 4.579338 7.123996 5.044815 6.111072 3.851935 2.561839 5.926524 6.810902 8.116194 4.732401 5.391964 4.913825 4.408903 5.996226 6.038424 2.166570 3.409658 3.451409 1.094117 3.945933 2.189400 6.874276 9.044945 10.487055 5.516994 6.438623 5.854908 4.208510 7.116906 5.590799 5.694761 4.338981 0.000000 2.960413 5.046794 7.931643 7.671904 8.002215 4.493427 2.979712 4.914750 4.720029 3.419484 2.476488 3.506878 6.406023 7.017219 7.562180 7.275328 7.002821 6.688273 3.455076 2.180628 2.193121 3.946295 1.094833 3.471042 3.323035 4.685836 6.005685 6.456780 7.927963 8.563084 6.982304 7.468170 6.912826 5.676762 2.547035 5.039980 0.000000 2.902508 6.876502 7.137547 7.001796 9.230716 2.519868 4.243429 5.728039 4.600682 4.025693 5.539112 6.932452 6.926518 7.559015 7.233567 6.869806 8.064383 7.888402 3.455697 2.176484 3.950217 2.198038 3.471650 1.094124 5.216461 7.627261 9.122791 7.423827 8.642747 8.160614 6.396700 8.909890 7.528394 7.272623 5.043740 2.562761 4.354347 0.000000 2.458444 2.966722 10.623772 9.924607 11.492174 2.691015 3.507166 8.229155 7.534575 1.030692 3.301140 4.368987 9.652356 10.537212 10.691733 9.959089 10.309248 9.648623 6.171932 3.704066 5.696540 5.617152 4.484191 4.377541 2.079731 4.362557 5.742775 10.240298 11.532295 11.724715 9.997024 10.412647 9.436790 8.738923 6.484194 6.369755 4.423714 4.255144 0.000000 7.236376 3.186364 13.928734 12.907225 12.924773 8.363534 7.073507 10.717417 10.742051 5.703597 4.330906 3.226063 12.065250 13.014395 13.822216 12.915533 12.014868 11.057719 9.621049 7.935765 8.476831 9.918277 7.534052 9.133449 4.418020 2.161020 1.105052 12.549165 13.717213 14.871922 13.429754 11.324440 11.268490 10.003286 8.492293 10.898324 6.682644 9.570694 6.027533 0.000000 7.081339 3.844943 13.390718 12.580106 12.166106 8.431994 6.613345 10.073256 10.234357 5.922040 3.982154 2.604958 11.411748 12.209576 13.112591 12.432150 11.351665 10.543129 9.151608 7.624674 7.864645 9.630966 6.983603 8.936856 4.546078 2.122623 1.101771 11.633275 12.870511 14.117034 12.732341 10.806900 10.911710 9.457858 7.723661 10.676449 5.995160 9.514260 6.481883 1.792843 0.000000 6.963616 3.192375 14.331350 13.573307 13.517581 8.104972 6.443077 11.112199 11.092340 5.753909 4.364828 3.234453 12.524092 13.307414 14.068063 13.442520 12.624930 11.837196 9.873693 7.922793 8.659598 10.123612 7.568033 9.215705 4.456337 2.162177 1.104638 12.723213 14.057594 15.081629 13.576345 12.197290 12.107042 10.745430 8.714785 11.150906 6.621262 9.612607 6.075784 1.784918 1.792730 0.000000 0.3070917 0.0619016 0.0549393 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= 297 297 297 297 297 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 102085 LenC2= 14749 LenP2D= 44155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.03D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2023.75166068155 -2022.75425365777 0.997407023779 -2022.49466004997 0.259593607800 -2022.29824475904 0.196415290930 -2024.29309413151 -1.994849372471 -2024.22098117574 0.072112955768 -2024.49834119760 -0.277360021858 -2024.54064121325 -0.042300015654 -2024.54879680060 -0.008155587345 -2024.55037424260 -0.001577441998 -2024.55047782150 -0.000103578908 -2024.55050145203 -0.000023630528 -2024.55050917564 -0.000007723605 -2024.55051491989 -0.000005744248 -2024.55060846982 -0.000093549934 -2024.55061052652 -0.000002056702 -2024.55060931063 0.000001215894 -2024.55061406580 -0.000004755173 -2024.55061438754 -0.000000321737 -2024.55061440601 -0.000000018472 -2024.55061440655 -0.000000000538 -2024.55061440665 -0.000000000100 -2024.55061440674 -0.000000000093 -2024.55061441 23 2.019528157648e+03 -1.021467179084e+04 3.443572943403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83512943e-02 1.19325749e+00 -1.07542103e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 8 8 7 7 7 7 7 6 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 -0.046563971 0.045268480 -0.096981535 0.026787498 -0.016217765 -0.021156721 -0.007860505 -0.003119159 0.006729427 0.008453345 -0.054480025 -0.044301786 -0.041450222 0.064290362 -0.010326234 0.036145543 -0.180534972 -0.021738624 0.064725363 0.099077161 0.161056129 0.001438894 0.027648242 -0.042322731 0.013625246 -0.032148370 0.038161632 0.017039504 0.018291807 -0.036615154 -0.003087272 -0.032022433 0.019073850 -0.010116483 0.032198944 -0.002075635 -0.009111878 0.004320333 0.005313260 0.000903690 0.018262015 0.001081811 -0.006192788 -0.001845640 0.014445013 0.000155377 0.035874191 0.027796895 0.031702855 -0.053762007 0.013391365 0.005277319 -0.010411125 -0.020595372 -0.016261713 0.001944036 -0.003717067 -0.065122125 0.012586079 -0.009239417 0.000645339 0.003243151 0.002148421 -0.006118740 -0.001183973 -0.000172148 0.008390768 0.014873837 0.010394140 0.010757645 -0.014123800 -0.006588645 -0.007996208 0.015154254 0.001755186 -0.002799892 -0.006211516 0.005097074 -0.001250096 0.022474396 -0.007722604 0.001172715 -0.003634773 -0.000842684 0.003306239 -0.007792335 -0.001497884 0.002421265 0.003993615 0.003001700 -0.001192747 0.004479516 0.000866590 -0.001550768 0.003577532 0.000993352 0.000523492 0.001240618 0.004286454 0.001883809 0.000917134 0.003433997 -0.001622637 0.001448768 0.001277931 -0.001689968 -0.001398164 -0.000058704 -0.001638119 -0.004946079 -0.003592222 0.000400296 0.001848637 0.000838094 -0.007064601 -0.002848736 0.009119783 0.000834663 -0.001311756 -0.002038006 -0.000079588 -0.004314548 0.001879483 0.002179456 -0.000705930 -0.000558412 0.180534972 0.031438645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2024.65425255990 -2024.65427047681 -0.000017916911 -2024.65426904366 0.000001433150 -2024.65427064275 -0.000001599093 -2024.65427069322 -0.000000050468 -2024.65427072867 -0.000000035450 -2024.65427073200 -0.000000003323 -2024.65427073225 -0.000000000250 -2024.65427073232 -0.000000000077 -2024.65427073235 -0.000000000025 -2024.65427073 10 2.017121241027e+03 -1.003906376537e+04 3.357786380834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-0.047660 -0.027617 -0.016179 -0.005435 0.023236 0.025037 0.055392 0.064123 0.068788 0.080305 0.083797 0.085540 0.089207 0.100977 0.111223 0.122500 0.122877 0.123331 0.127356 0.132761 0.134510 0.141291 0.143595 0.151134 0.155797 0.157780 0.158521 0.166405 0.178043 0.179832 0.194167 0.200450 0.203706 0.214356 0.219000 0.225244 0.227392 0.236198 0.238531 0.238864 0.247381 0.253825 0.258429 0.261484 0.265442 0.269166 0.272070 0.281354 0.283950 0.293729 0.296779 0.304305 0.311324 0.314623 0.318447 0.322361 0.327791 0.337361 0.337933 0.344271 0.349253 0.354067 0.360732 0.369223 0.371984 0.375057 0.376776 0.385578 0.388324 0.391483 0.394670 0.400255 0.411118 0.420832 0.434472 0.444925 0.447985 0.450819 0.457626 0.462847 0.474804 0.481566 0.483675 0.493646 0.498080 0.508214 0.515457 0.520455 0.531745 0.539852 0.549942 0.556548 0.561355 0.568321 0.572670 0.581407 0.588646 0.603868 0.611056 0.614502 0.625607 0.631875 0.642576 0.646710 0.651238 0.659868 0.672002 0.687302 0.699258 0.713576 0.726114 0.737571 0.750417 0.754713 0.768583 0.783178 0.791471 0.794235 0.801604 0.808175 0.829898 0.836909 0.844019 0.863781 0.867095 0.875431 0.880008 0.884722 0.895675 0.910397 0.913647 0.933822 0.940914 0.954222 0.964710 0.974178 1.006548 1.013894 1.024025 1.036583 1.039018 1.049784 1.074431 1.078288 1.086411 1.095648 1.124139 1.149184 1.161481 1.175454 1.187871 1.189863 1.252753 1.260899 1.268620 1.301842 1.309016 1.332348 1.381520 1.439748 1.465758 1.481821 1.503966 1.563254 1.643560 1.733601 1.752544 5.040357 5.052837 5.059134 5.072679 5.109740 5.160001 7.345161 7.392241 22.233990 22.357367 22.368754 22.398721 22.480474 22.491933 22.503322 22.531653 22.569878 22.587924 22.601361 22.617060 22.640955 22.670763 22.735660 31.407441 31.423461 31.449945 31.506299 31.538887 41.392482 41.418918 41.485216 41.520896 41.546631 191.584989 191.647817 121.098081 121.095909 29.115409 29.118388 29.118509 29.116669 29.116573 22.046086 22.044513 22.046431 22.047064 22.046812 15.955824 15.956173 15.956253 15.955552 15.953341 15.955096 15.954707 15.958621 15.954402 15.953988 15.954373 15.954281 15.955652 15.955857 15.954008 18.407012 18.392581 17.468715 17.475970 17.476664 17.455842 17.459623 17.470756 2.436511 2.577266 2.244363 2.550774 1.953765 2.741433 2.862905 2.030560 1.575442 1.734294 2.000712 2.037718 2.079102 1.642585 1.663196 1.889848 1.647557 1.964982 2.222577 1.503047 1.697735 1.767359 1.659566 1.589654 1.663344 1.568924 1.760179 1.705600 1.737691 1.797730 1.443289 1.838875 1.392492 1.403289 1.540420 1.408986 1.234343 2.059720 1.533122 1.562815 1.458728 1.752472 1.865562 1.452892 1.547601 1.367836 1.860890 1.672643 1.419822 1.410950 1.570399 1.487872 1.463965 1.568846 1.747675 2.145734 1.576298 2.126943 1.660540 1.974630 1.932411 2.083780 1.458521 2.194540 2.106235 2.222026 2.303237 2.199428 2.281544 1.900003 2.077095 2.173232 2.731235 2.192191 2.456139 1.719620 2.001108 2.300999 2.041941 2.298238 2.670511 2.386513 2.823337 2.092142 2.732770 1.727189 1.704340 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74108 1.22729 0.97870 1.00422 1.15231 0.60200 1.79799 1.79638 1.79546 0.20939 0.20771 0.21029 0.70855 0.70758 0.66808 0.51743 0.23859 0.49166 0.74111 1.22725 0.97895 1.00658 1.09706 0.86191 1.79599 1.79364 1.80457 0.21076 0.21106 0.20972 0.67304 0.64329 0.77878 0.53144 0.41671 0.78269 1.13246 0.85919 0.96129 0.88410 1.22694 1.18445 0.98719 0.41385 0.37345 0.15891 1.13255 0.85910 0.98065 0.85215 1.05894 1.21172 1.10129 0.37605 0.35814 0.27005 1.13256 0.85910 0.98079 0.86508 1.04005 1.01667 1.30402 0.25104 0.31354 0.42274 1.13288 0.85886 0.98306 1.01372 1.21789 0.84383 1.19534 0.49254 0.29814 0.48651 1.13291 0.85883 0.98683 1.01788 1.22183 0.98140 1.04386 0.47606 0.35918 0.39065 1.16007 0.82991 0.90490 0.91837 0.94032 1.05733 0.80236 0.09818 0.14734 0.23858 1.15999 0.82989 0.90619 0.86963 0.97528 1.06937 0.78957 0.11462 0.11203 0.24773 1.15957 0.83066 0.84642 0.84598 1.10920 0.95839 0.91048 0.38181 0.14885 0.32561 1.15995 0.83012 0.90168 0.77777 1.06897 0.84179 0.94723 0.25570 0.01506 0.28578 1.16002 0.83005 0.91167 0.77242 0.95589 1.00993 0.87544 0.12525 0.18518 0.22524 1.17438 0.81378 0.73542 0.57532 0.79970 0.88142 0.89287 -0.01982 0.10104 0.04920 1.17425 0.81419 0.72540 0.65188 0.93978 0.89646 0.84572 0.24476 0.10001 0.10605 1.17444 0.81417 0.75026 0.62710 0.98522 0.78462 0.80963 0.20838 0.07069 0.07747 1.17464 0.81382 0.80286 0.24964 0.74415 0.86758 0.81726 0.16234 0.12679 0.02773 1.17471 0.81380 0.79851 0.35366 0.80548 0.72701 0.89585 0.06946 0.11357 0.07158 1.17417 0.81427 0.72590 0.72322 0.91852 0.95003 0.88189 0.19743 0.23243 0.15806 1.17442 0.81402 0.77380 0.35308 0.83843 0.93804 0.79743 0.02484 -0.09238 0.20763 1.17449 0.81384 0.75713 0.58689 0.75982 0.95567 0.84097 -0.04040 -0.02567 0.23465 1.17438 0.81404 0.75596 0.55591 0.91568 0.94395 0.75153 0.02479 0.13937 0.21935 1.17442 0.81402 0.75897 0.56458 0.92089 0.93866 0.74244 0.05509 0.13772 0.21090 1.17439 0.81399 0.75949 0.55763 0.92963 0.94086 0.74120 -0.03412 0.08429 0.18019 1.17438 0.81406 0.75572 0.55536 0.91845 0.94041 0.75844 -0.01072 0.11980 0.21411 1.17456 0.81416 0.78620 0.40628 0.81616 0.87474 0.83403 0.15322 -0.01910 0.23037 1.17467 0.81399 0.79053 0.45883 0.84232 0.83975 0.81897 0.06311 0.04377 0.19772 1.17417 0.81438 0.72553 0.71382 0.93414 0.88650 0.92368 0.20540 0.15023 0.17912 0.50773 0.23537 0.50306 0.21078 0.51322 0.24012 0.51307 0.25392 0.50537 0.23910 0.49661 0.21747 0.49975 0.24231 0.50752 0.20558 0.50814 0.21412 0.49901 0.18349 0.50444 0.19567 0.48283 0.17945 0.50372 0.25041 0.50275 0.23102 0.50421 0.24824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O O N N N N N C 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 0.945274 0.235456 -0.181844 -0.200636 -0.185587 -0.522762 -0.469434 -0.097349 -0.074291 -0.516965 -0.084041 -0.051087 -0.003303 -0.498496 -0.301972 0.213177 0.176365 -0.775910 0.170705 -0.057389 -0.294957 -0.317665 -0.147549 -0.240005 -0.070622 -0.043661 -0.706968 0.256897 0.286165 0.246665 0.233006 0.255531 0.285923 0.257941 0.286898 0.277746 0.317500 0.299889 0.337721 0.245868 0.266224 0.247544 0.00000 1.19978035e+00 7.79692630e-01 -2.61197186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0495 1.9818 -0.6639 3.6970 -174.9289 -177.3285 -168.1567 2.6009 -42.1044 -7.4233 -1.4575 -3.8571 5.3146 2.6009 -42.1044 -7.4233 170.5483 -34.0771 96.6492 51.0565 99.7419 13.5683 -81.1080 5.1761 22.5591 -22.8498 -19168.7320 -2686.7495 -2102.6690 -496.9394 -1001.8679 -956.4218 647.3478 362.7316 646.6673 -3748.5279 -3377.9685 -774.9675 -1.0603 -123.9974 -267.0408 0 -2024.6542707 6.146E-9 2.523E-5 -1.0836343,-2.8676623,3.9512966,1.9336936,-31.3036166,-5.5190075 C01 [X(C15H15N5O5S2)] 1.1997803 0.7796926 -0.2611972 @ 0.000003564 -0.000029980 -0.000101454 -0.000018644 -0.000008584 -0.000003402 -0.000011820 -0.000021064 0.000022547 0.000001532 -0.000003366 -0.000001778 0.000033224 -0.000023857 0.000012046 0.000009348 -0.000021937 -0.000020812 0.000009683 0.000045553 0.000042138 -0.000051541 0.000003527 -0.000040604 0.000038399 -0.000002841 0.000000960 -0.000063809 -0.000033607 0.000063387 0.000006195 0.000041663 0.000005588 -0.000035989 -0.000048750 0.000006089 0.000088822 0.000010684 0.000086293 -0.000014840 -0.000002538 -0.000008798 -0.000001680 0.000002994 0.000020789 0.000005577 0.000016766 -0.000038794 -0.000063397 0.000049032 -0.000027416 0.000013546 0.000006312 -0.000019402 -0.000025644 -0.000011941 0.000014900 0.000016185 0.000010658 0.000018645 -0.000011696 -0.000006408 -0.000008801 0.000039828 -0.000012410 0.000000375 -0.000009309 -0.000013924 -0.000012565 -0.000039395 0.000000821 -0.000002745 0.000056656 0.000038297 -0.000039772 0.000010593 0.000021749 -0.000001374 0.000004190 -0.000001980 0.000008009 0.000004528 -0.000007563 0.000014081 -0.000000638 -0.000010845 0.000003205 -0.000004242 -0.000000850 0.000000813 -0.000000178 0.000001513 -0.000005373 -0.000004263 0.000004796 0.000008374 -0.000006667 0.000008175 0.000004606 -0.000004835 -0.000001414 0.000010110 0.000004252 0.000003122 0.000003340 -0.000002731 -0.000000768 -0.000009059 0.000007228 0.000004616 -0.000004122 0.000004612 -0.000004072 -0.000005840 0.000019798 -0.000010433 -0.000001193 -0.000003129 0.000003674 0.000003487 -0.000001883 0.000002741 0.000002545 -0.000001430 0.000002442 0.000000977 394.32099999999974 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281350 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H15N5O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.32099999999974 0 1 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20329.inp" -scrdir="/scratch/" chk=000281350-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 000281350 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 32 32 16 16 16 16 16 14 14 14 14 14 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000056 0.104114 0.026737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2639.5019005099 316 732 316 106 106 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.32099999999974 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.460285 0.000000 9.137136 12.383870 0.000000 8.926209 11.554053 2.320955 0.000000 10.261845 12.331238 4.132458 3.888343 0.000000 1.625210 5.330181 9.526145 9.353309 11.194337 0.000000 1.618266 4.568995 9.872726 9.882902 10.716582 2.838597 0.000000 6.811123 9.468742 3.381356 3.268781 3.555411 7.668008 7.375175 0.000000 6.081198 9.135701 3.269356 3.218536 4.667863 6.728559 6.825228 1.298213 0.000000 1.964391 2.852858 9.981808 9.322947 10.641865 2.800525 2.940998 7.410935 6.809515 0.000000 3.297520 2.687591 10.073946 9.427036 9.846326 4.752073 3.306857 6.997780 6.808411 2.388371 0.000000 4.599471 2.673826 11.099456 10.399895 10.428387 6.038235 4.321546 7.883342 7.868598 3.596444 1.394920 0.000000 8.259458 10.922083 2.424193 2.527912 2.447123 9.025512 8.840597 1.499598 2.328045 8.863173 8.465551 9.307682 0.000000 8.864882 11.825563 2.417910 3.647646 2.845283 9.622197 9.257000 2.491187 3.175602 9.726269 9.276872 10.106227 1.547160 0.000000 8.948929 12.319541 1.495377 3.555040 4.105204 9.463243 9.454111 3.229565 3.317469 9.975953 9.874354 10.849006 2.427841 1.542767 0.000000 8.684524 11.546644 1.397462 1.238649 3.352600 9.197047 9.480859 2.557180 2.656425 9.287544 9.256952 10.221922 1.574662 2.448831 2.368188 0.000000 9.144892 11.258277 3.624842 3.033307 1.254575 10.039342 9.699300 2.486814 3.560777 9.484737 8.821134 9.488328 1.563448 2.596669 3.763883 2.563557 0.000000 8.817607 10.450436 4.605407 3.257548 2.442228 9.739677 9.486425 2.891850 3.815326 8.851889 8.168083 8.777187 2.602078 3.951925 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6.521844 6.366650 8.286286 3.043700 4.008438 4.756265 3.716742 3.897377 4.967257 6.335433 6.037215 6.695675 6.534975 6.155004 7.127601 6.959496 2.449594 1.403314 2.856650 1.410732 2.492414 0.000000 2.878030 1.851359 10.584814 9.873617 10.737224 4.025393 3.224470 7.719551 7.332903 1.376351 1.343294 2.290313 9.189917 10.054301 10.495834 9.801074 9.641174 8.943167 5.991634 3.752638 5.087720 5.916272 3.848744 4.895527 0.000000 5.166694 1.846639 12.259157 11.461862 11.649900 6.409426 4.932033 9.094932 9.011305 3.852702 2.294729 1.330288 10.520430 11.370689 12.072535 11.361986 10.686003 9.891778 7.790546 5.911721 6.632014 8.029202 5.556154 7.174227 2.486845 0.000000 6.636319 2.924657 13.520064 12.667201 12.585723 7.857572 6.276768 10.277705 10.305105 5.317716 3.724939 2.504420 11.660923 12.508695 13.309841 12.575292 11.691765 10.848417 9.143088 7.379934 7.932321 9.465829 6.932521 8.654102 3.966878 1.496303 0.000000 8.434823 11.396021 3.357364 4.560861 3.395545 9.297540 8.651328 2.558435 3.303200 9.384015 8.785643 9.564644 2.211041 1.102377 2.215409 3.379616 3.158533 4.406374 4.263077 6.670886 4.593223 5.363083 5.881318 6.510125 9.634488 10.858239 11.971261 0.000000 9.907530 12.705390 2.913064 4.035094 2.322229 10.702659 10.266907 3.358532 4.181852 10.703255 10.134243 10.883309 2.157520 1.104587 2.208661 2.948953 2.583832 4.082764 5.440580 8.071479 5.943733 6.485627 7.316162 7.771052 10.967589 12.158478 13.232236 1.792669 0.000000 9.916357 13.373225 2.093633 4.318654 4.585265 10.387493 10.366368 4.290060 4.412329 11.016700 10.912312 11.873768 3.361636 2.226454 1.099944 3.207237 4.503865 5.835942 5.625109 8.139557 6.511317 6.215325 7.755807 7.512635 11.544540 13.110175 14.337915 2.821788 2.457185 0.000000 8.141045 11.741818 2.105188 4.032786 4.950225 8.586599 8.625042 3.233574 2.993010 9.309808 9.341442 10.382746 2.935280 2.220138 1.103420 2.917363 4.435992 5.509592 4.007825 6.393128 4.964657 4.500207 6.116036 5.748270 9.898080 11.586200 12.874072 2.471892 3.113898 1.807888 0.000000 9.708650 10.999804 5.481291 4.076106 2.598081 10.683218 10.340493 3.940340 4.910995 9.609894 8.775257 9.251054 3.545700 4.745957 5.866597 4.202888 2.157606 1.099828 5.774466 8.000126 5.878853 6.915024 7.087937 7.976908 9.595548 10.332927 11.175623 5.191476 4.665219 6.621414 6.479192 0.000000 8.732646 10.466614 4.342557 2.536156 3.151640 9.500774 9.572940 3.103083 3.685638 8.723187 8.322487 9.041195 2.808565 4.297501 5.032646 2.951770 2.141003 1.107693 4.627473 6.967539 5.091535 5.552203 6.311224 6.693356 8.950403 10.091060 11.115227 4.903455 4.530791 5.906164 5.513843 1.810964 0.000000 7.922790 9.413323 5.072033 3.859673 3.155931 8.944054 8.533111 2.572584 3.502043 7.903842 7.097975 7.679996 2.869765 4.199522 5.283507 3.789499 2.150655 1.106157 4.116513 6.221526 4.089861 5.324217 5.279556 6.293668 7.918702 8.807410 9.764980 4.409048 4.522025 6.223900 5.614355 1.808878 1.779875 0.000000 5.023223 7.295003 5.780922 5.573125 5.470364 6.255955 5.298676 2.518988 2.789230 5.535315 4.684855 5.501661 3.956902 4.615440 5.390628 5.036936 4.502814 4.399425 2.180007 3.408648 1.093656 3.455697 2.179580 3.950000 5.582550 6.764528 7.939800 4.135233 5.457520 6.405884 5.052756 5.244391 4.769991 3.481587 0.000000 4.998287 8.655932 4.619529 4.579338 7.123996 5.044815 6.111073 3.851935 2.561839 5.926524 6.810902 8.116194 4.732401 5.391964 4.913826 4.408903 5.996226 6.038424 2.166570 3.409659 3.451409 1.094117 3.945933 2.189400 6.874276 9.044945 10.487056 5.516995 6.438622 5.854908 4.208509 7.116906 5.590799 5.694761 4.338981 0.000000 2.960413 5.046794 7.931643 7.671904 8.002215 4.493427 2.979712 4.914749 4.720029 3.419484 2.476487 3.506878 6.406022 7.017219 7.562180 7.275327 7.002821 6.688273 3.455075 2.180628 2.193121 3.946295 1.094833 3.471042 3.323035 4.685836 6.005685 6.456780 7.927962 8.563084 6.982303 7.468169 6.912825 5.676762 2.547035 5.039980 0.000000 2.902508 6.876502 7.137547 7.001796 9.230715 2.519868 4.243428 5.728038 4.600683 4.025693 5.539111 6.932452 6.926518 7.559015 7.233567 6.869805 8.064383 7.888401 3.455697 2.176484 3.950217 2.198038 3.471649 1.094123 5.216461 7.627261 9.122791 7.423827 8.642746 8.160614 6.396699 8.909890 7.528393 7.272622 5.043740 2.562761 4.354347 0.000000 2.458444 2.966722 10.623772 9.924607 11.492174 2.691015 3.507165 8.229155 7.534576 1.030693 3.301139 4.368987 9.652357 10.537212 10.691734 9.959089 10.309248 9.648623 6.171932 3.704066 5.696540 5.617153 4.484191 4.377541 2.079731 4.362557 5.742775 10.240299 11.532295 11.724716 9.997023 10.412647 9.436789 8.738923 6.484194 6.369755 4.423715 4.255144 0.000000 7.236376 3.186363 13.928733 12.907225 12.924773 8.363534 7.073507 10.717417 10.742051 5.703597 4.330906 3.226062 12.065250 13.014395 13.822216 12.915533 12.014868 11.057718 9.621049 7.935764 8.476831 9.918277 7.534052 9.133449 4.418020 2.161019 1.105053 12.549165 13.717212 14.871922 13.429753 11.324439 11.268489 10.003285 8.492293 10.898324 6.682644 9.570693 6.027533 0.000000 7.081339 3.844942 13.390718 12.580106 12.166106 8.431993 6.613345 10.073256 10.234357 5.922039 3.982154 2.604958 11.411748 12.209576 13.112592 12.432150 11.351664 10.543129 9.151607 7.624674 7.864646 9.630966 6.983603 8.936856 4.546078 2.122622 1.101770 11.633276 12.870510 14.117035 12.732340 10.806900 10.911710 9.457858 7.723660 10.676449 5.995161 9.514259 6.481883 1.792843 0.000000 6.963616 3.192374 14.331349 13.573307 13.517582 8.104972 6.443077 11.112199 11.092340 5.753909 4.364828 3.234453 12.524092 13.307414 14.068063 13.442519 12.624930 11.837195 9.873692 7.922792 8.659598 10.123612 7.568033 9.215705 4.456337 2.162177 1.104638 12.723214 14.057593 15.081629 13.576344 12.197290 12.107042 10.745429 8.714785 11.150906 6.621262 9.612606 6.075784 1.784918 1.792730 0.000000 C15H15N5O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.32099999999974 AuxInfo=1/0/N:18,27,21,22,23,24,14,15,17,26,19,20,16,25,13,12,9,11,10,8,5,4,6,7,3,2,1/E:(3,4)(5,6)(23,24)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.2,21.1,22.1,23.1,24.1/rA:42SSOO1O1O1O1N2N2NN2N2CCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s8;s1;;s11;s8;s13;s3s14;s3s4s13;s5s13;s17;s9;s1;s19;s19;s20s21;s20s22;s2s10s11;s2s12;s26;s14;s14;s15;s15;s18;s18;s18;s21;s22;s23;s24;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3070917 0.0619016 0.0549393 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= 20100 NPrTT= 102085 LenC2= 14749 LenP2D= 44155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.03D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2023.79992921607 -2023.83571359751 -0.035784381439 -2021.93294082805 1.902772769456 -2023.30440166363 -1.371460835573 -2024.50061091747 -1.196209253841 -2024.42681542495 0.073795492513 -2024.61750152130 -0.190686096349 -2024.64615579433 -0.028654273026 -2024.65188669268 -0.005730898347 -2024.65373419427 -0.001847501593 -2024.65405501017 -0.000320815900 -2024.65409251718 -0.000037507014 -2024.65409596541 -0.000003448222 -2024.65423169141 -0.000135726006 -2024.65423446403 -0.000002772618 -2024.65423096048 0.000003503548 -2024.65423562041 -0.000004659927 -2024.65423580190 -0.000000181489 -2024.65423580795 -0.000000006053 -2024.65423580903 -0.000000001080 -2024.65423580911 -0.000000000078 -2024.65423580921 -0.000000000104 -2024.65423580921 0.000000000002 -2024.65423581 23 2.017121580163e+03 -1.003906446401e+04 3.357786747527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322510 IEndB= 322510 NGot= 939524096 MDV= 939318399 LenX= 939318399 LenY= 939218102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 9.51D+02 1.32D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 4.34D+02 5.70D+00. 126 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 2.26D+00 1.67D-01. 126 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.59D-03 6.45D-03. 116 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.23D-06 9.36D-05. 25 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.18D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.25D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 9.21D-15 Solved reduced A of dimension 648 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.045 -11.601 287.916 -16.432 -19.849 181.678 682.345 19.600 660.218 -55.079 -109.972 440.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5708.800S 2018-03-23T18:11:26.000+01:00 -88.32613 -88.14706 -18.82421 -18.80023 -18.79798 -18.78593 -18.78082 -14.08410 -14.08349 -14.07224 -14.05606 -14.05247 -10.04938 -10.02624 -10.01861 -9.99559 -9.99148 -9.98426 -9.98077 -9.98043 -9.96065 -9.95615 -9.95495 -9.95219 -9.93749 -9.92880 -9.90932 -7.91734 -7.74819 -5.93730 -5.93548 -5.93441 -5.76945 -5.76625 -5.75971 -1.02826 -1.00574 -0.98772 -0.98105 -0.97424 -0.96164 -0.91403 -0.88228 -0.83795 -0.79424 -0.78131 -0.74884 -0.74134 -0.72831 -0.71137 -0.68858 -0.68173 -0.67000 -0.62903 -0.60263 -0.59049 -0.58453 -0.56261 -0.54705 -0.53451 -0.51174 -0.49484 -0.49424 -0.49002 -0.47155 -0.46245 -0.45752 -0.43991 -0.43568 -0.43085 -0.42563 -0.42454 -0.42138 -0.41799 -0.41671 -0.40975 -0.40265 -0.39964 -0.39659 -0.39238 -0.38443 -0.37679 -0.37385 -0.36778 -0.36627 -0.35747 -0.35209 -0.34479 -0.33753 -0.33556 -0.32146 -0.31611 -0.29900 -0.28035 -0.27969 -0.27689 -0.27682 -0.27340 -0.27060 -0.27004 -0.26570 -0.24856 -0.23955 -0.23058 -0.22907 -0.21835 -0.15311 -0.14218 -0.09626 -0.08956 -0.08101 -0.07464 -0.06239 -0.05654 -0.04765 -0.02762 -0.01618 -0.00542 0.02324 0.02504 0.05539 0.06413 0.06880 0.08031 0.08380 0.08555 0.08922 0.10097 0.11123 0.12251 0.12289 0.12333 0.12737 0.13277 0.13454 0.14131 0.14361 0.15115 0.15581 0.15780 0.15852 0.16640 0.17806 0.17985 0.19417 0.20046 0.20371 0.21438 0.21900 0.22525 0.22739 0.23620 0.23856 0.23888 0.24740 0.25384 0.25844 0.26150 0.26547 0.26926 0.27207 0.28137 0.28397 0.29376 0.29683 0.30433 0.31133 0.31464 0.31848 0.32239 0.32783 0.33737 0.33793 0.34433 0.34928 0.35412 0.36075 0.36923 0.37199 0.37506 0.37679 0.38560 0.38835 0.39151 0.39469 0.40034 0.41112 0.42083 0.43446 0.44495 0.44799 0.45085 0.45766 0.46284 0.47480 0.48160 0.48367 0.49366 0.49809 0.50824 0.51544 0.52044 0.53176 0.53987 0.54996 0.55657 0.56136 0.56833 0.57266 0.58142 0.58864 0.60383 0.61105 0.61451 0.62561 0.63186 0.64259 0.64672 0.65123 0.65990 0.67200 0.68732 0.69925 0.71356 0.72612 0.73758 0.75041 0.75469 0.76859 0.78317 0.79144 0.79428 0.80158 0.80816 0.82989 0.83691 0.84402 0.86378 0.86709 0.87549 0.88003 0.88473 0.89569 0.91040 0.91364 0.93383 0.94093 0.95423 0.96472 0.97419 1.00655 1.01387 1.02406 1.03658 1.03901 1.04981 1.07446 1.07828 1.08642 1.09565 1.12413 1.14917 1.16149 1.17548 1.18791 1.18987 1.25278 1.26093 1.26865 1.30184 1.30901 1.33240 1.38153 1.43980 1.46575 1.48183 1.50398 1.56328 1.64356 1.73361 1.75254 5.04036 5.05285 5.05913 5.07268 5.10974 5.16000 7.34517 7.39225 22.23399 22.35737 22.36875 22.39873 22.48047 22.49194 22.50333 22.53166 22.56988 22.58793 22.60137 22.61705 22.64096 22.67077 22.73566 31.40744 31.42348 31.44993 31.50630 31.53890 41.39249 41.41892 41.48522 41.52089 41.54663 191.58499 191.64783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O O N N N N N C 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 0.945469 0.235097 -0.181825 -0.200645 -0.185539 -0.522767 -0.469466 -0.097409 -0.074432 -0.516992 -0.084157 -0.051180 -0.003066 -0.498595 -0.301932 0.213097 0.176229 -0.775927 0.171024 -0.057685 -0.294995 -0.317660 -0.147353 -0.239865 -0.070524 -0.043282 -0.706955 0.256903 0.286185 0.246673 0.232994 0.255537 0.285928 0.257938 0.286796 0.277759 0.317394 0.299852 0.337755 0.245865 0.266220 0.247536 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 23 24 25 26 27 S S O O O O O N N N N N C C C C C C C C C C C C C C C 0.945469 0.235097 -0.181825 -0.200645 -0.185539 -0.522767 -0.469466 -0.097409 -0.074432 -0.179238 -0.084157 -0.051180 -0.003066 0.044493 0.177734 0.213097 0.176229 0.023476 0.171024 -0.057685 -0.008199 -0.039901 0.170041 0.059987 -0.070524 -0.043282 0.052666 0.00000 -1.30858003e+00 5.80414390e-01 -2.56573256e-01 4.20044970e+02 -1.16012769e+01 2.87915676e+02 -1.64322993e+01 -1.98489475e+01 1.81677723e+02 -6.1831 -2.5014 -2.3106 -0.0010 0.0007 0.0010 8.5520 14.3449 28.6440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6406 13.9167 28.6425 33.3118 39.2840 52.5510 56.0235 69.7685 75.7620 88.5059 100.4747 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