Gaussian 09 GINC-KIMIK2019 CBGUSER 000240650 EM64L-G09RevD.01 22-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 284.2666999999998 0 1 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32274.inp" -scrdir="/scratch/" chk=000240650.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 000240650 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 3 4 7 10 5 6 7 11 8 20 9 21 22 12 23 24 13 25 26 14 27 28 15 16 29 30 31 32 33 34 17 35 18 36 19 37 19 38 39 1.4534 1.4446 1.8071 1.7494 1.4453 1.4631 1.7702 1.7576 1.5317 1.1236 1.5369 1.1175 1.1104 1.5033 1.1213 1.1118 1.5203 1.111 1.1244 1.5215 1.1072 1.1163 1.403 1.4043 1.0988 1.1028 1.0988 1.0985 1.1005 1.1016 1.3967 1.0971 1.3971 1.0877 1.3987 1.089 1.3987 1.0886 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 9 9 21 8 8 8 12 12 23 1 1 1 13 13 25 2 2 2 14 14 27 9 9 15 10 10 10 29 29 30 11 11 11 32 32 33 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 10 7 10 10 6 7 11 7 11 11 2 8 20 8 20 20 9 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 118.6988 103.9069 108.4898 108.6903 111.0927 104.88 117.4224 112.0864 109.2392 102.7114 109.5862 104.9777 118.8901 106.8576 104.5289 112.1589 107.0519 106.4593 115.3516 108.791 109.589 108.8264 110.1065 103.4999 112.2366 111.4978 109.8603 110.6704 109.7501 102.382 109.8351 111.7749 113.7852 109.611 109.0841 102.4916 109.196 113.0496 111.3051 109.5219 109.1197 104.5169 120.2404 120.2447 119.5143 110.9179 111.9191 112.2996 106.8185 107.0265 107.563 111.0831 112.0301 112.0645 106.748 107.0675 107.5515 120.141 119.5833 120.275 120.1155 119.9858 119.8946 120.2443 119.7464 120.0084 120.2208 119.8457 119.9324 119.7636 120.131 120.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 9 9 16 16 9 9 15 15 12 12 35 35 12 12 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 8 20 2 8 20 2 8 20 13 25 26 13 25 26 13 25 26 1 8 20 1 8 20 1 8 20 14 27 28 14 27 28 14 27 28 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 -167.8557 64.0225 -48.5817 64.8429 -63.279 -175.8832 -54.0374 177.8408 65.2366 -92.3877 29.5035 145.0089 39.8098 161.7009 -82.7937 157.0595 -81.0493 34.4561 -62.2703 63.3459 179.7635 64.6741 -169.7098 -53.2922 179.2613 -55.1225 61.2951 75.7201 -162.0932 -44.8136 -54.2156 67.9711 -174.7493 -163.9073 -41.7206 75.559 73.2319 -49.3433 -161.8518 -58.7184 178.7063 66.1978 -175.4924 61.9323 -50.5762 118.3157 -6.4969 -119.2838 -119.1279 116.0594 3.2725 -6.3316 -131.1443 116.0689 -109.8944 70.3749 15.3732 -164.3575 127.6427 -52.088 -174.6032 -55.4142 65.6893 62.2241 -178.5869 -57.4833 -49.2598 69.9292 -168.9672 177.3852 -63.3294 57.6706 53.1007 172.3861 -66.614 -60.7523 58.5331 179.5331 -179.7806 -0.076 -0.0479 179.6567 179.895 0.6283 0.1623 -179.1044 -0.1615 179.4799 -179.8641 -0.2227 -0.0679 -179.6864 179.1994 -0.4191 0.2561 179.798 -179.3843 0.1576 -0.1413 -179.6833 179.4769 -0.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11792 LenP2D= 36362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.66D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00280 0.00311 0.00434 0.00501 0.00613 0.00848 0.01035 0.01535 0.01600 0.02030 0.02096 0.02108 0.02111 0.02117 0.02123 0.02128 0.02204 0.03043 0.03677 0.03908 0.04270 0.04442 0.04488 0.04647 0.04753 0.05251 0.05439 0.05508 0.05547 0.05647 0.05889 0.05942 0.06352 0.06986 0.07680 0.07821 0.08113 0.08378 0.09256 0.09818 0.10959 0.11635 0.11787 0.12182 0.12520 0.13007 0.13463 0.13955 0.15734 0.15932 0.15953 0.15981 0.16003 0.16012 0.16017 0.16022 0.16080 0.16206 0.16302 0.16747 0.17802 0.19404 0.20928 0.21890 0.22011 0.22277 0.22691 0.23666 0.23853 0.25671 0.27996 0.28272 0.28620 0.29192 0.30018 0.30362 0.30897 0.31287 0.31427 0.31721 0.31877 0.32377 0.32513 0.32592 0.32718 0.32953 0.33396 0.33526 0.33568 0.33643 0.33819 0.33840 0.33862 0.34876 0.34938 0.35008 0.35103 0.35184 0.39830 0.41775 0.42537 0.45041 0.45550 0.46027 0.46091 0.48902 0.54680 0.88603 0.92942 0.97101 RFO step: Lambda=-2.36663618D-07. 1 2 0.00103601 0.00000052 0.00000035 0.00000021 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 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 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 3.09900 3.08388 3.82206 3.73805 3.09433 3.11561 3.69725 3.71689 2.87535 2.08409 2.95466 2.09837 2.09599 2.88317 2.08272 2.09108 2.87386 2.08387 2.08796 2.87925 2.08237 2.07959 2.68143 2.68711 2.09273 2.08371 2.08368 2.09042 2.08429 2.08461 2.67254 2.06809 2.67100 2.07534 2.67225 2.07094 2.67470 2.07122 2.07066 2.07772 1.73746 1.89964 1.89348 1.91950 1.92626 2.06687 1.91933 1.91170 1.79862 1.85557 1.90436 1.92656 1.90212 1.73876 2.07553 1.77523 2.01452 2.05826 1.82751 1.88894 1.91364 1.92286 1.83846 2.00119 1.91230 1.86107 1.93641 1.89649 1.84855 1.91773 1.73618 1.79857 2.01570 2.00090 1.96116 1.86998 1.78300 1.82833 2.00080 1.99044 1.96651 2.10933 2.10787 2.06549 1.88071 1.94478 1.95237 1.88963 1.89096 1.90352 1.89313 1.93589 1.95005 1.88491 1.89170 1.90645 2.10830 2.07938 2.09540 2.11213 2.08902 2.08177 2.10038 2.08821 2.09460 2.09542 2.09253 2.09515 2.08459 2.10063 2.09792 -2.48402 1.48961 -0.62665 1.61533 -0.69423 -2.81048 -0.48883 -2.79838 1.36854 -2.63186 -0.50915 1.51135 -0.32700 1.79570 -2.46697 1.76150 -2.39898 -0.37848 -0.97601 1.24047 -2.80897 1.24342 -2.82328 -0.58954 -3.07317 -0.85668 1.37706 0.92139 3.03054 -1.19878 -1.33106 0.77809 2.83195 3.02323 -1.15081 0.90306 1.32227 -0.81014 -2.76462 -0.90568 -3.03809 1.29062 -3.02264 1.12814 -0.82634 1.67574 -0.51463 -2.50774 -2.51954 1.57328 -0.41984 -0.50391 -2.69428 1.59579 -2.16463 1.01098 0.01310 -3.09448 2.03858 -1.06900 3.04272 -1.16986 0.96606 1.09687 -3.11572 -0.97979 -1.22514 0.84546 2.98139 -3.12542 -1.05807 1.07361 1.19291 -3.02292 -0.89124 -1.11072 0.95663 3.08832 -3.11329 0.04370 -0.00490 -3.13110 3.11791 0.00093 0.00950 -3.10748 -0.00403 3.13867 3.12203 -0.01845 -0.00516 -3.13254 3.11192 -0.01546 0.00847 3.13949 -3.13424 -0.00321 -0.00392 -3.13496 3.12344 -0.00760 -0.00023 0.00003 0.00005 0.00004 0.00014 0.00004 -0.00009 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00008 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00002 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0.00000 -0.00005 0.00002 0.00006 0.00013 0.00017 3.09859 3.08396 3.82257 3.73823 3.09458 3.11569 3.69681 3.71682 2.87539 2.08413 2.95464 2.09840 2.09599 2.88323 2.08269 2.09105 2.87369 2.08390 2.08801 2.87930 2.08237 2.07959 2.68131 2.68717 2.09273 2.08367 2.08369 2.09041 2.08427 2.08462 2.67255 2.06806 2.67095 2.07534 2.67216 2.07094 2.67472 2.07120 2.07065 2.07803 1.73757 1.89910 1.89305 1.91987 1.92641 2.06679 1.91895 1.91143 1.79894 1.85589 1.90451 1.92646 1.90238 1.73830 2.07530 1.77579 2.01445 2.05860 1.82743 1.88888 1.91362 1.92275 1.83835 2.00121 1.91248 1.86099 1.93652 1.89630 1.84850 1.91806 1.73581 1.79846 2.01571 2.00126 1.96085 1.86985 1.78320 1.82823 2.00081 1.99036 1.96661 2.10968 2.10754 2.06548 1.88076 1.94469 1.95227 1.88968 1.89096 1.90361 1.89306 1.93584 1.95003 1.88504 1.89170 1.90648 2.10831 2.07939 2.09537 2.11214 2.08900 2.08180 2.10040 2.08819 2.09459 2.09542 2.09249 2.09519 2.08457 2.10060 2.09797 -2.48249 1.49131 -0.62474 1.61663 -0.69275 -2.80880 -0.48780 -2.79718 1.36996 -2.63211 -0.50946 1.51056 -0.32699 1.79567 -2.46750 1.76131 -2.39922 -0.37920 -0.97684 1.23972 -2.80950 1.24249 -2.82414 -0.59017 -3.07352 -0.85696 1.37700 0.92128 3.03047 -1.19869 -1.33112 0.77808 2.83210 3.02258 -1.15141 0.90262 1.32214 -0.81038 -2.76468 -0.90571 -3.03824 1.29065 -3.02320 1.12745 -0.82684 1.67640 -0.51427 -2.50737 -2.51877 1.57374 -0.41935 -0.50335 -2.69403 1.59607 -2.16432 1.01136 0.01375 -3.09376 2.03912 -1.06839 3.04258 -1.16996 0.96595 1.09697 -3.11557 -0.97966 -1.22496 0.84568 2.98159 -3.12570 -1.05828 1.07340 1.19247 -3.02330 -0.89163 -1.11125 0.95618 3.08785 -3.11329 0.04407 -0.00498 -3.13081 3.11789 0.00070 0.00954 -3.10766 -0.00394 3.13871 3.12174 -0.01879 -0.00517 -3.13266 3.11212 -0.01537 0.00841 3.13939 -3.13424 -0.00326 -0.00390 -3.13489 3.12357 -0.00743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000025 0.004168 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.075210e-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 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 3 4 7 10 5 6 7 11 8 20 9 21 22 12 23 24 13 25 26 14 27 28 15 16 29 30 31 32 33 34 17 35 18 36 19 37 19 38 39 1.6399 1.6319 2.0225 1.9781 1.6374 1.6487 1.9565 1.9669 1.5216 1.1029 1.5635 1.1104 1.1091 1.5257 1.1021 1.1065 1.5208 1.1027 1.1049 1.5236 1.1019 1.1005 1.4189 1.422 1.1074 1.1027 1.1026 1.1062 1.103 1.1031 1.4142 1.0944 1.4134 1.0982 1.4141 1.0959 1.4154 1.096 1.0957 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 9 9 21 8 8 8 12 12 23 1 1 1 13 13 25 2 2 2 14 14 27 9 9 15 10 10 10 29 29 30 11 11 11 32 32 33 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 10 7 10 10 6 7 11 7 11 11 2 8 20 8 20 20 9 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 119.0448 99.5491 108.8411 108.4882 109.9795 110.3666 118.4228 109.9694 109.5324 103.0532 106.3163 109.1116 110.3836 108.9837 99.6236 118.9191 101.713 115.4237 117.9298 104.7088 108.228 109.6437 110.1719 105.336 114.6599 109.5669 106.6316 110.9481 108.6609 105.9139 109.8779 99.4759 103.0502 115.4909 114.6429 112.3662 107.1417 102.1584 104.7557 114.6376 114.0438 112.6726 120.8558 120.7723 118.3441 107.7566 111.4275 111.8624 108.268 108.3441 109.0636 108.4685 110.9183 111.7299 107.9976 108.3866 109.2313 120.7969 119.1399 120.0573 121.0164 119.692 119.2768 120.3426 119.6457 120.0116 120.0587 119.893 120.0432 119.4382 120.357 120.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 7 7 7 1 1 1 2 2 2 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 9 9 16 16 9 9 15 15 12 12 35 35 12 12 36 36 15 15 37 37 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 8 20 2 8 20 2 8 20 13 25 26 13 25 26 13 25 26 1 8 20 1 8 20 1 8 20 14 27 28 14 27 28 14 27 28 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 -142.3238 85.3482 -35.9044 92.5517 -39.7763 -161.0289 -28.0076 -160.3356 78.4117 -150.7943 -29.1724 86.5942 -18.7358 102.8862 -141.3472 100.9263 -137.4517 -21.6851 -55.9214 71.0738 -160.9423 71.2427 -161.7621 -33.7782 -176.0794 -49.0842 78.8997 52.7918 173.6369 -68.685 -76.2641 44.581 162.2591 173.2184 -65.9365 51.7415 75.7602 -46.4175 -158.401 -51.8918 -174.0695 73.947 -173.1845 64.6378 -47.3456 96.013 -29.4861 -143.6831 -144.3589 90.1421 -24.0549 -28.8719 -154.371 91.432 -124.0244 57.9247 0.7504 -177.3006 116.8018 -61.2492 174.3351 -67.0282 55.3513 62.8458 -178.5175 -56.138 -70.1953 48.4414 170.8209 -179.0733 -60.6229 61.5135 68.3488 -173.2008 -51.0644 -63.6394 54.811 176.9474 -178.3782 2.5038 -0.281 -179.399 178.6431 0.0533 0.5442 -178.0456 -0.2309 179.8328 178.8791 -1.0573 -0.2957 -179.4813 178.2999 -0.8857 0.4854 179.8797 -179.5785 -0.1841 -0.2244 -179.6197 178.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2666999999998 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080605 0.000000 1.453354 4.211585 0.000000 1.444634 3.498403 2.493120 0.000000 3.532730 1.445345 4.834913 3.335591 0.000000 3.376488 1.463059 4.495395 4.040191 2.485424 0.000000 1.807089 1.770194 2.576870 2.650598 2.673323 2.532566 0.000000 2.686460 2.743188 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0.81391 0.75661 0.38293 0.89328 0.87908 0.82234 -0.12453 -0.09739 0.05017 1.17417 0.81440 0.72082 0.69214 0.91061 0.91653 0.90535 0.18582 0.18370 0.16629 1.17417 0.81436 0.72017 0.70354 0.94350 0.84183 0.94788 0.20408 0.10476 0.21957 1.17437 0.81397 0.75273 0.56009 0.92895 0.87856 0.82155 0.19755 0.09668 0.21531 1.17435 0.81402 0.75122 0.53403 0.89919 0.90156 0.83233 0.05835 0.20740 0.23292 1.17439 0.81409 0.75488 0.51647 0.89690 0.90182 0.82297 -0.01117 0.18447 0.19400 1.17439 0.81411 0.75540 0.51224 0.91428 0.88404 0.82291 0.15468 0.02675 0.17816 1.17438 0.81415 0.75473 0.52160 0.90815 0.89402 0.82052 0.10859 0.10928 0.14185 0.48968 0.15953 0.50128 0.19996 0.51090 0.22927 0.49795 0.20290 0.50852 0.24336 0.49783 0.22874 0.48278 0.18764 0.50192 0.23166 0.49393 0.20337 0.50886 0.25636 0.50451 0.22927 0.51060 0.24767 0.50838 0.25376 0.50745 0.23960 0.50541 0.23308 0.50991 0.18176 0.52063 0.23688 0.51963 0.24669 0.51983 0.25167 0.51985 0.24734 -0.8341 -3.3568 4.0592 5.3330 -120.9012 -135.9495 -131.4838 6.6807 -2.0783 -2.7975 8.5436 -6.5046 -2.0390 6.6807 -2.0783 -2.7975 -9.3399 -170.5524 -61.7470 -25.6953 8.1650 -14.2242 -7.9693 -46.7293 -38.5740 -11.2843 -4490.0162 -2948.1332 -752.6609 -552.5734 -340.3542 -848.6680 -127.5179 -239.1872 -59.6260 -1181.0031 -973.2239 -629.1414 22.2810 -81.3957 -284.5680 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 0 284.2666999999998 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267282 0.000000 1.639918 4.419348 0.000000 1.631921 4.048415 2.819764 0.000000 3.614227 1.637448 5.120061 3.783380 0.000000 3.662892 1.648708 4.519632 4.851824 2.823016 0.000000 2.022546 1.956499 2.807223 2.974421 2.949125 2.828994 0.000000 2.899663 3.003701 3.477033 3.202179 3.658547 4.220040 1.521569 0.000000 3.570044 3.487299 4.526320 3.153250 3.445161 4.996191 2.643567 1.563537 0.000000 1.978088 3.507934 2.949130 2.963438 3.656279 3.190387 3.284551 4.562045 5.115525 0.000000 5.000149 1.966892 5.921824 5.687554 2.950170 2.899824 3.196316 3.621627 4.029783 5.449140 0.000000 4.854897 3.717969 5.886353 4.523329 3.564026 5.347590 3.550314 2.600586 1.525710 6.145978 3.571654 0.000000 2.875990 3.915179 4.180741 3.092353 3.392562 3.878784 4.111293 5.201404 5.317642 1.520783 5.851154 6.214381 0.000000 6.075527 2.820754 7.159037 6.665113 3.250507 3.437868 4.497244 5.009102 5.147441 6.150631 1.523631 4.459751 6.287699 0.000000 5.426816 3.859745 6.707677 4.974659 3.190707 5.482563 4.295083 3.726075 2.561616 6.357964 3.709141 1.418949 6.120110 4.117629 0.000000 5.868792 4.568293 6.652890 5.701853 4.741663 6.104336 4.309858 3.179678 2.563142 7.261876 3.871123 1.421957 7.492915 4.808579 2.439516 0.000000 6.770053 4.783113 8.030418 6.383016 4.163129 6.322245 5.479982 4.916963 3.864072 7.590893 4.121537 2.463414 7.310440 4.162551 1.414248 2.818382 0.000000 7.128805 5.369854 7.983417 6.965792 5.444369 6.866230 5.490086 4.516071 3.866625 8.362056 4.265209 2.467999 8.493521 4.845132 2.824216 1.413430 2.443440 0.000000 7.522945 5.465510 8.599334 7.260812 5.204755 6.966439 5.994153 5.243499 4.380562 8.510849 4.382614 2.855107 8.416963 4.535347 2.453632 2.450557 1.414092 1.415392 0.000000 2.460239 2.433158 2.663504 3.766032 3.765877 2.716438 1.102855 2.229862 3.615456 3.492008 3.438659 4.443377 4.614068 4.784919 5.251878 4.979172 6.340347 6.113827 6.719273 0.000000 2.835108 3.912237 2.957584 3.096373 4.562117 4.917159 2.099087 1.110410 2.201126 4.727332 4.663475 3.463447 5.497028 6.081510 4.655797 3.930828 5.879477 5.322919 6.162428 2.532548 0.000000 3.859704 3.311636 4.229866 4.308623 4.211418 4.475151 2.145035 1.109149 2.207009 5.408250 3.320040 2.673566 6.125291 4.790586 3.911810 2.745249 4.870694 3.992523 4.908674 2.482904 1.764849 0.000000 3.128250 3.351848 4.370548 2.408235 2.902978 4.806120 2.730017 2.193984 1.102127 4.472110 4.319718 2.178265 4.438996 5.260394 2.654259 3.474528 4.065712 4.645109 4.884910 3.814042 2.737668 3.077624 0.000000 4.084355 4.558515 4.810290 3.416746 4.490579 6.012001 3.457119 2.158584 1.106550 5.808172 5.062447 2.152353 6.016043 6.206768 3.245565 2.856134 4.454048 4.180942 4.836408 4.335943 2.295915 2.717198 1.762931 0.000000 2.418076 4.501438 2.806402 3.415076 4.751795 4.025619 4.002106 5.221566 5.888262 1.102736 6.400122 7.040540 2.229861 7.164936 7.353159 8.114099 8.621585 9.278360 9.508733 4.025367 5.178982 6.068883 5.281355 6.460020 0.000000 2.473998 2.951694 3.312247 3.721079 3.445568 2.223350 3.091023 4.549542 5.269700 1.104899 4.790309 6.122629 2.221448 5.436230 6.324001 7.131756 7.449848 8.145506 8.290072 3.089500 4.866532 5.219323 4.769747 6.090362 1.834149 0.000000 5.191628 2.448657 5.838404 6.122712 3.793308 2.884985 3.319191 3.842429 4.605963 5.648104 1.101944 4.315771 6.296872 2.221614 4.683594 4.410647 5.103093 4.849924 5.180325 3.199614 4.754018 3.364416 5.001556 5.570457 6.486584 4.876686 0.000000 5.107963 2.486421 6.027864 5.557699 3.182785 3.766937 3.233079 3.170322 3.346140 5.890136 1.100471 2.641713 6.235673 2.213321 2.940940 2.784209 3.335841 3.196166 3.452847 3.659807 4.244403 2.753463 3.826600 4.302355 6.839126 5.393749 1.833082 0.000000 3.857975 4.621438 4.999430 4.173184 4.108089 4.271946 5.042416 6.229888 6.383211 2.136919 6.505634 7.201214 1.107427 6.766007 7.006089 8.472969 8.114013 9.410143 9.253353 5.424580 6.543185 7.105930 5.506570 7.111808 2.566758 2.604215 6.914456 7.012576 0.000000 3.124714 3.282222 4.641553 3.197310 2.433727 3.528089 3.861231 4.870176 4.798613 2.180330 5.117019 5.482232 1.102652 5.421297 5.218544 6.786999 6.335373 7.679864 7.487269 4.517641 5.366058 5.736365 3.903610 5.602363 3.136623 2.525746 5.706191 5.473571 1.791027 0.000000 3.020547 4.663343 4.266902 2.726678 3.994351 4.849697 4.553652 5.412680 5.356982 2.185738 6.582729 6.377720 1.102637 7.094391 6.311854 7.704374 7.568260 8.764526 8.708838 5.156091 5.566004 6.433909 4.392381 5.885581 2.586801 3.131600 7.078024 6.820966 1.791875 1.796071 0.000000 7.036793 3.820739 8.039658 7.608458 4.281160 4.417869 5.326353 5.652607 5.767895 7.218719 2.147782 4.870455 7.387811 1.106200 4.545470 4.927874 4.279826 4.681458 4.349050 5.551864 6.724183 5.250303 6.023826 6.763850 8.217083 6.486092 2.602604 2.562840 7.871406 6.513858 8.177605 0.000000 6.104298 2.988299 7.371017 6.446995 2.819594 3.849352 4.718576 5.143419 4.964227 6.143681 2.176687 4.189798 6.020909 1.102957 3.523197 4.741145 3.505658 4.727669 4.152626 5.222915 6.239479 5.090130 4.924808 6.015321 7.215479 5.570722 3.124619 2.544619 6.503417 5.043219 6.747867 1.787219 0.000000 6.228653 3.009050 7.271229 6.984559 3.535633 3.070056 4.820144 5.605963 5.900405 5.981579 2.186982 5.398156 6.149711 1.103130 5.058637 5.827592 5.185847 5.936107 5.629572 4.958208 6.623396 5.457914 5.905913 6.989037 6.953219 5.146340 2.546007 3.127819 6.467580 5.355011 7.067630 1.791757 1.798592 0.000000 5.040870 3.700607 6.477974 4.451823 2.619890 5.252909 4.259355 3.952346 2.757597 5.761607 4.028167 2.173344 5.313830 4.312514 1.094386 3.431203 2.179035 3.918532 3.444278 5.290344 4.834206 4.393743 2.389183 3.487535 6.772140 5.827312 5.048552 3.501003 6.163881 4.376716 5.455302 4.933422 3.571029 5.098389 0.000000 5.877867 4.965253 6.399507 5.810325 5.385939 6.393856 4.317254 3.010865 2.769631 7.448104 4.329799 2.185204 7.861686 5.472109 3.437846 1.098222 3.916259 2.173035 3.440499 4.834086 3.525566 2.379814 3.835565 2.812472 8.197827 7.330478 4.633666 3.302804 8.875660 7.276691 8.045590 5.581869 5.565265 6.430195 4.342912 0.000000 7.381460 5.285338 8.750609 6.938915 4.425837 6.730779 6.224387 5.822736 4.736197 7.983893 4.698329 3.451382 7.523423 4.403802 2.175850 3.914248 1.095895 3.438553 2.179652 7.103391 6.800557 5.856195 4.743307 5.349719 9.046708 7.844994 5.737717 4.092233 8.229757 6.484982 7.788566 4.509507 3.554796 5.335439 2.504524 5.012080 0.000000 7.962227 6.212958 8.676391 7.873889 6.444920 7.626624 6.244118 5.215335 4.739890 9.257247 4.928640 3.457287 9.482674 5.515176 3.920183 2.177901 3.438648 1.096040 2.181282 6.745733 5.930493 4.525201 5.610524 4.940065 10.140460 8.996124 5.341009 3.895684 10.402316 8.696584 9.770243 5.179474 5.532349 6.589167 5.014527 2.496796 4.347502 0.000000 8.579751 6.354866 9.663190 8.332513 6.079167 7.781163 7.016336 6.307849 5.476250 9.491524 5.102879 3.950848 9.357325 5.018989 3.447673 3.444376 2.183229 2.182743 1.095746 7.697591 7.230634 5.911064 5.960473 5.908621 10.509314 9.223511 5.860816 4.262456 10.145681 8.389524 9.678823 4.629353 4.634544 6.085926 4.350980 4.344811 2.516010 2.515355 0.000000 0.5058665 0.2139441 0.1851667 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11808 LenP2D= 36213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.02D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 238 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1601.81076583370 -1601.59466253675 0.216103296945 -1602.42927669649 -0.834614159740 -1602.40268824508 0.026588451409 -1602.64835418420 -0.245665939122 -1602.73312471630 -0.084770532094 -1602.73930779835 -0.006183082055 -1602.73995796816 -0.000650169811 -1602.74006980328 -0.000111835112 -1602.74008096632 -0.000011163045 -1602.74008378015 -0.000002813826 -1602.73994225798 0.000141522167 -1602.73994283351 -0.000000575526 -1602.73994280097 0.000000032539 -1602.73994319704 -0.000000396074 -1602.73994324475 -0.000000047713 -1602.73994324647 -0.000000001714 -1602.73994324699 -0.000000000519 -1602.73994324699 -0.000000000005 -1602.73994324699 0.000000000002 -1602.73994325 20 1.599936731295e+03 -7.688174631726e+03 2.527835265143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28171948e-01 -1.32068567e+00 1.59700172e+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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.064791961 -0.106089136 0.046335217 -0.061910997 0.027022748 0.094193407 -0.037904519 0.136332061 0.121057969 -0.051895783 0.022434259 -0.184433846 -0.048947161 -0.014985176 -0.185215572 0.168931186 -0.034323253 0.043619567 -0.049986394 0.014962882 0.058221611 -0.010727989 0.012427858 0.014132579 0.003363153 0.010214724 -0.025171916 0.083963073 -0.029676935 0.006565200 -0.053053041 -0.043226790 0.040563702 0.005742133 0.006545369 -0.003951078 0.005028346 0.009501353 -0.011437675 0.008090128 -0.012270452 -0.003394222 0.009293418 -0.002866324 -0.008825355 -0.001104748 0.002424888 0.003246804 -0.000419846 -0.009579557 -0.005367459 -0.009441553 0.001518587 0.006191015 -0.007098109 -0.007794612 -0.000837377 0.003782422 -0.003101258 -0.014130418 0.006778236 -0.005425818 -0.000692364 0.003256318 -0.000000550 -0.001841177 -0.007491389 -0.001007704 0.009988636 0.000024099 -0.002638532 0.004584056 -0.012505933 0.004647130 -0.001151661 -0.014952726 0.010847206 -0.001774981 0.008093738 0.006079798 -0.003170205 0.010371975 0.005358949 -0.004751350 0.002278672 -0.002920728 0.002748023 -0.001600021 -0.000761884 0.000083594 -0.000896572 0.003966403 0.000524280 -0.003818078 0.000673464 0.002905783 -0.000255192 0.000867712 -0.002826387 0.001792307 0.001432760 0.000403290 -0.002168483 0.001068077 0.001299751 -0.000766867 0.005695266 0.003153149 0.000413534 -0.004050634 -0.002830871 -0.004725646 0.000563180 0.002341989 -0.004323653 -0.003865329 -0.000355708 0.185215572 0.040901164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.90714084371 -1602.90721841640 -0.000077572689 -1602.90719340777 0.000025008627 -1602.90721978768 -0.000026379906 -1602.90722067193 -0.000000884254 -1602.90722094777 -0.000000275836 -1602.90722097217 -0.000000024405 -1602.90722097746 -0.000000005284 -1602.90722097845 -0.000000000991 -1602.90722097853 -0.000000000085 -1602.90722097843 0.000000000100 -1602.90722098 11 1.596790408483e+03 -7.539410086850e+03 2.456382461532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 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 -88.293495 -88.283593 -18.771063 -18.766206 -18.765137 -18.761521 -9.994580 -9.970210 -9.955029 -9.944488 -9.925628 -9.919749 -9.919107 -9.917126 -9.917019 -9.915689 -9.912385 -9.910235 -9.900180 -7.886114 -7.876012 -5.905968 -5.904001 -5.903150 -5.896016 -5.894035 -5.892815 -0.971639 -0.962423 -0.878379 -0.873399 -0.791036 -0.768186 -0.745014 -0.731626 -0.709373 -0.683940 -0.665965 -0.644299 -0.617603 -0.588398 -0.568117 -0.555391 -0.544038 -0.527338 -0.477536 -0.473122 -0.460647 -0.453265 -0.445647 -0.432372 -0.424199 -0.419836 -0.413125 -0.402631 -0.400043 -0.395863 -0.391307 -0.383420 -0.380759 -0.367055 -0.365051 -0.362148 -0.351216 -0.345195 -0.344255 -0.336549 -0.327889 -0.323008 -0.306358 -0.304875 -0.257790 -0.251088 -0.246195 -0.244841 -0.241499 -0.239121 -0.235322 -0.233459 -0.230629 -0.228469 -0.106479 -0.088483 -0.053934 -0.051961 -0.047779 -0.041915 -0.028479 -0.011939 -0.004981 0.012226 0.052951 0.076896 0.078638 0.085208 0.094245 0.099647 0.110182 0.112246 0.116802 0.119262 0.128024 0.130795 0.136562 0.142025 0.144053 0.154799 0.157827 0.160832 0.164102 0.168533 0.169432 0.183151 0.187677 0.196371 0.201492 0.204297 0.218625 0.223220 0.227973 0.244625 0.251599 0.256069 0.258886 0.264752 0.268144 0.271758 0.277026 0.279343 0.284812 0.293479 0.296170 0.316843 0.326547 0.332285 0.336925 0.348507 0.351909 0.356962 0.362274 0.369738 0.374330 0.387661 0.400854 0.404983 0.412723 0.414723 0.443564 0.444481 0.464303 0.467798 0.475831 0.489518 0.492462 0.520600 0.546248 0.558481 0.570254 0.572323 0.591081 0.598570 0.609293 0.614336 0.626727 0.641378 0.643420 0.665516 0.679894 0.693901 0.715710 0.723791 0.734144 0.751571 0.758831 0.767145 0.773630 0.792305 0.807228 0.821170 0.836238 0.854594 0.867005 0.878841 0.896983 0.910152 0.913820 0.921904 0.933118 0.948172 0.960987 0.983685 0.994740 0.997980 1.010893 1.040596 1.048677 1.067550 1.077968 1.079022 1.093923 1.098849 1.130721 1.147989 1.154454 1.180613 1.189963 1.206570 1.231435 1.245212 1.280547 1.298369 1.319558 1.341306 1.363048 1.392771 1.402462 1.483557 1.512696 1.548629 5.080147 5.110803 5.130115 5.144324 5.189733 5.234198 7.300200 7.344111 22.309716 22.481695 22.488781 22.496678 22.533572 22.547227 22.602680 22.615058 22.622699 22.644248 22.669170 22.679583 22.766895 41.399713 41.407616 41.436565 41.447047 191.533572 191.572556 121.097965 121.097976 29.119343 29.119823 29.119106 29.119723 15.954901 15.955692 15.955531 15.957272 15.955707 15.956708 15.955896 15.956017 15.954925 15.955844 15.956575 15.954511 15.956565 18.404900 18.405150 17.467759 17.473046 17.474207 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74108 1.22732 0.97827 1.00546 1.14322 0.59819 1.79814 1.79651 1.79577 0.20998 0.20995 0.20847 0.70356 0.68468 0.69240 0.54654 0.45338 0.26680 0.74106 1.22734 0.97805 1.00565 1.13495 0.61324 1.79733 1.79738 1.79607 0.20921 0.21046 0.20858 0.70165 0.69007 0.69445 0.42823 0.55262 0.30313 1.13288 0.85893 0.97715 1.02420 1.23386 1.06515 0.95555 0.52014 0.41916 0.36663 1.13286 0.85893 0.97752 1.02594 1.17078 1.17914 0.91118 0.46669 0.48343 0.33038 1.13285 0.85895 0.97426 1.02916 1.22143 1.23864 0.80358 0.50596 0.52074 0.27323 1.13285 0.85897 0.97251 1.02644 0.93439 1.23407 1.09494 0.34708 0.52442 0.45106 1.17468 0.81365 0.71929 0.88360 0.87720 0.71034 0.90332 0.13811 0.11511 0.24724 1.17428 0.81419 0.72313 0.64787 0.83274 0.93516 0.89673 0.03344 0.21518 0.11209 1.17423 0.81416 0.71867 0.71079 0.92572 0.89086 0.86623 0.19653 0.12104 0.12396 1.17448 0.81399 0.73887 0.75974 0.69521 0.95605 0.94120 0.13237 0.20605 0.11469 1.17446 0.81402 0.73623 0.74859 0.86647 0.81143 0.92082 0.16056 0.08877 0.17696 1.17442 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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 S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.940278 0.910537 -0.553654 -0.536855 -0.558817 -0.576726 -0.582545 -0.384799 -0.542197 -0.532646 -0.498312 0.459795 -0.635649 -0.630831 -0.405276 -0.405200 -0.241056 -0.237315 -0.247400 0.350955 0.277131 0.242640 0.279762 0.231870 0.285706 0.319369 0.266240 0.294131 0.226843 0.283671 0.250649 0.235570 0.263995 0.252881 0.272298 0.231944 0.232300 0.228684 0.232027 0.00000 -1.14152334e+00 -1.83671340e+00 6.33410047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9015 -4.6685 1.6100 5.7276 -123.0862 -142.3163 -132.5177 4.2409 -11.1155 -3.9665 9.5539 -9.6762 0.1223 4.2409 -11.1155 -3.9665 -20.8016 -250.8765 -137.1766 -57.9734 -18.2543 -49.8063 -39.9916 -69.3486 -68.1397 -16.8370 -3961.9509 -3444.4887 -1165.0394 -605.9371 -456.8632 -953.2557 -293.3243 -353.7693 -202.5573 -1140.5501 -962.1269 -792.2416 -52.1959 -146.1411 -309.6558 0 -1602.907221 9.148E-9 4.852E-5 7.1030955,-7.1940416,0.0909461,3.1529761,-8.2640669,-2.9489739 C01 [X(C13H20O4S2)] -1.1415233 -1.8367134 0.63341 @ 0.000026260 0.000217438 0.000201941 -0.000062404 0.000063640 0.000195002 0.000011204 -0.000152452 -0.000158662 -0.000029105 -0.000013278 -0.000020411 0.000003979 0.000000040 -0.000139100 0.000056045 0.000017878 -0.000002335 -0.000047702 -0.000154777 -0.000012929 -0.000004071 -0.000029502 -0.000021209 -0.000003851 0.000017668 0.000030852 0.000010982 -0.000035812 -0.000087532 -0.000009600 0.000032083 -0.000000266 0.000035038 -0.000035870 -0.000077967 0.000018886 -0.000005649 0.000061553 0.000006418 -0.000015338 -0.000017346 -0.000018706 0.000027813 0.000012516 -0.000040247 -0.000000489 -0.000000282 -0.000018240 -0.000021241 0.000015255 0.000009806 0.000015409 -0.000006607 0.000032410 -0.000008540 -0.000031328 0.000003910 0.000037252 0.000002953 -0.000013177 0.000003421 0.000010210 -0.000011530 0.000003988 -0.000006290 -0.000016293 0.000005645 -0.000008243 -0.000001063 -0.000010760 0.000002517 -0.000010556 0.000005801 0.000033665 0.000008424 0.000010559 0.000042330 -0.000008804 -0.000013439 0.000001941 0.000014292 -0.000002727 -0.000015241 0.000002739 0.000016070 0.000010466 0.000002458 0.000022884 0.000014434 -0.000002672 0.000013613 0.000006885 0.000004770 0.000003838 0.000003549 0.000005927 0.000007545 0.000001238 0.000004537 0.000000664 -0.000000466 0.000006444 -0.000008937 0.000003921 0.000006390 -0.000007402 -0.000007943 0.000011522 0.000001162 -0.000009028 0.000005668 -0.000006053 -0.000011767 0.000009913 -0.000002147 -0.000016274 284.2666999999998 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240650 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2666999999998 0 1 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26826.inp" -scrdir="/scratch/" chk=000240650-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 000240650 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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| 0.000459 0.000100 0.083970 0.027308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.907652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.3299676936 246 560 246 81 81 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 39 39 39 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 0 284.2666999999998 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267282 0.000000 1.639919 4.419347 0.000000 1.631921 4.048416 2.819765 0.000000 3.614227 1.637448 5.120061 3.783380 0.000000 3.662893 1.648708 4.519633 4.851825 2.823016 0.000000 2.022547 1.956499 2.807224 2.974422 2.949125 2.828995 0.000000 2.899663 3.003700 3.477033 3.202178 3.658547 4.220040 1.521569 0.000000 3.570045 3.487298 4.526320 3.153250 3.445161 4.996191 2.643567 1.563536 0.000000 1.978089 3.507935 2.949131 2.963438 3.656279 3.190387 3.284552 4.562045 5.115525 0.000000 5.000149 1.966892 5.921824 5.687554 2.950170 2.899823 3.196315 3.621627 4.029783 5.449140 0.000000 4.854897 3.717969 5.886353 4.523329 3.564027 5.347591 3.550314 2.600586 1.525709 6.145978 3.571655 0.000000 2.875990 3.915180 4.180741 3.092353 3.392561 3.878785 4.111294 5.201403 5.317642 1.520783 5.851154 6.214380 0.000000 6.075527 2.820755 7.159037 6.665114 3.250508 3.437867 4.497244 5.009102 5.147441 6.150631 1.523631 4.459752 6.287698 0.000000 5.426816 3.859745 6.707677 4.974659 3.190707 5.482563 4.295082 3.726075 2.561616 6.357964 3.709141 1.418949 6.120109 4.117629 0.000000 5.868792 4.568293 6.652890 5.701854 4.741664 6.104336 4.309858 3.179678 2.563142 7.261877 3.871124 1.421958 7.492915 4.808580 2.439516 0.000000 6.770052 4.783113 8.030418 6.383016 4.163129 6.322245 5.479982 4.916962 3.864072 7.590893 4.121537 2.463414 7.310440 4.162551 1.414248 2.818382 0.000000 7.128805 5.369854 7.983418 6.965793 5.444370 6.866230 5.490086 4.516071 3.866625 8.362057 4.265210 2.467999 8.493521 4.845133 2.824216 1.413431 2.443439 0.000000 7.522945 5.465509 8.599334 7.260811 5.204755 6.966438 5.994152 5.243498 4.380561 8.510849 4.382614 2.855107 8.416962 4.535348 2.453632 2.450557 1.414092 1.415392 0.000000 2.460239 2.433158 2.663503 3.766032 3.765877 2.716439 1.102855 2.229862 3.615456 3.492008 3.438659 4.443377 4.614068 4.784919 5.251878 4.979172 6.340347 6.113827 6.719273 0.000000 2.835108 3.912237 2.957585 3.096372 4.562117 4.917159 2.099087 1.110410 2.201126 4.727332 4.663475 3.463447 5.497028 6.081510 4.655797 3.930828 5.879476 5.322919 6.162428 2.532547 0.000000 3.859704 3.311636 4.229866 4.308623 4.211419 4.475152 2.145035 1.109149 2.207009 5.408250 3.320040 2.673567 6.125292 4.790587 3.911810 2.745249 4.870694 3.992523 4.908674 2.482905 1.764849 0.000000 3.128250 3.351847 4.370549 2.408236 2.902978 4.806120 2.730017 2.193983 1.102127 4.472110 4.319718 2.178264 4.438996 5.260394 2.654259 3.474528 4.065712 4.645109 4.884910 3.814041 2.737668 3.077624 0.000000 4.084355 4.558515 4.810290 3.416746 4.490579 6.012002 3.457119 2.158584 1.106550 5.808172 5.062447 2.152352 6.016043 6.206769 3.245564 2.856134 4.454047 4.180942 4.836408 4.335943 2.295915 2.717198 1.762931 0.000000 2.418076 4.501438 2.806402 3.415077 4.751795 4.025619 4.002106 5.221567 5.888262 1.102736 6.400122 7.040541 2.229861 7.164937 7.353159 8.114099 8.621585 9.278361 9.508733 4.025368 5.178982 6.068883 5.281355 6.460020 0.000000 2.473998 2.951693 3.312247 3.721079 3.445568 2.223350 3.091023 4.549542 5.269700 1.104899 4.790309 6.122629 2.221449 5.436230 6.324001 7.131756 7.449847 8.145506 8.290071 3.089500 4.866532 5.219323 4.769746 6.090362 1.834149 0.000000 5.191628 2.448657 5.838404 6.122712 3.793308 2.884985 3.319190 3.842429 4.605963 5.648104 1.101944 4.315773 6.296871 2.221614 4.683594 4.410648 5.103093 4.849925 5.180325 3.199615 4.754018 3.364416 5.001556 5.570457 6.486585 4.876686 0.000000 5.107963 2.486421 6.027864 5.557699 3.182786 3.766937 3.233079 3.170322 3.346140 5.890137 1.100471 2.641714 6.235673 2.213321 2.940940 2.784210 3.335841 3.196166 3.452847 3.659807 4.244403 2.753463 3.826599 4.302355 6.839127 5.393749 1.833082 0.000000 3.857975 4.621438 4.999430 4.173185 4.108088 4.271945 5.042417 6.229887 6.383212 2.136918 6.505634 7.201214 1.107427 6.766007 7.006089 8.472969 8.114012 9.410144 9.253353 5.424580 6.543185 7.105930 5.506571 7.111808 2.566758 2.604215 6.914455 7.012576 0.000000 3.124713 3.282222 4.641552 3.197310 2.433727 3.528089 3.861231 4.870175 4.798613 2.180329 5.117019 5.482232 1.102651 5.421298 5.218544 6.786999 6.335373 7.679864 7.487269 4.517640 5.366057 5.736365 3.903610 5.602362 3.136623 2.525745 5.706191 5.473571 1.791027 0.000000 3.020547 4.663343 4.266902 2.726678 3.994350 4.849697 4.553652 5.412679 5.356982 2.185738 6.582728 6.377719 1.102637 7.094391 6.311853 7.704374 7.568259 8.764526 8.708837 5.156091 5.566003 6.433909 4.392381 5.885581 2.586801 3.131600 7.078024 6.820965 1.791875 1.796070 0.000000 7.036793 3.820739 8.039658 7.608458 4.281160 4.417869 5.326352 5.652607 5.767895 7.218719 2.147783 4.870456 7.387810 1.106200 4.545470 4.927874 4.279826 4.681458 4.349050 5.551865 6.724183 5.250304 6.023826 6.763850 8.217084 6.486092 2.602604 2.562840 7.871406 6.513858 8.177605 0.000000 6.104298 2.988299 7.371018 6.446995 2.819594 3.849352 4.718576 5.143420 4.964227 6.143681 2.176688 4.189799 6.020909 1.102958 3.523197 4.741146 3.505659 4.727669 4.152626 5.222916 6.239479 5.090131 4.924809 6.015322 7.215480 5.570722 3.124619 2.544620 6.503417 5.043220 6.747867 1.787219 0.000000 6.228653 3.009051 7.271229 6.984559 3.535633 3.070056 4.820143 5.605962 5.900405 5.981579 2.186982 5.398156 6.149711 1.103129 5.058637 5.827592 5.185847 5.936106 5.629571 4.958208 6.623395 5.457914 5.905912 6.989037 6.953220 5.146341 2.546007 3.127819 6.467580 5.355011 7.067630 1.791757 1.798592 0.000000 5.040870 3.700608 6.477974 4.451823 2.619891 5.252910 4.259355 3.952346 2.757597 5.761607 4.028168 2.173344 5.313829 4.312515 1.094386 3.431203 2.179035 3.918532 3.444277 5.290345 4.834205 4.393744 2.389183 3.487535 6.772140 5.827312 5.048553 3.501003 6.163881 4.376717 5.455301 4.933423 3.571030 5.098389 0.000000 5.877867 4.965252 6.399507 5.810325 5.385939 6.393856 4.317253 3.010864 2.769630 7.448104 4.329798 2.185203 7.861686 5.472109 3.437845 1.098221 3.916258 2.173035 3.440498 4.834086 3.525566 2.379814 3.835564 2.812471 8.197827 7.330477 4.633666 3.302803 8.875659 7.276690 8.045590 5.581869 5.565265 6.430195 4.342912 0.000000 7.381460 5.285338 8.750608 6.938915 4.425837 6.730779 6.224387 5.822735 4.736197 7.983893 4.698329 3.451381 7.523422 4.403802 2.175850 3.914248 1.095895 3.438553 2.179652 7.103391 6.800556 5.856195 4.743307 5.349718 9.046708 7.844994 5.737717 4.092233 8.229757 6.484982 7.788565 4.509507 3.554797 5.335438 2.504524 5.012079 0.000000 7.962227 6.212957 8.676390 7.873888 6.444920 7.626624 6.244117 5.215335 4.739889 9.257247 4.928641 3.457287 9.482673 5.515176 3.920182 2.177900 3.438648 1.096040 2.181282 6.745732 5.930492 4.525201 5.610523 4.940065 10.140460 8.996123 5.341010 3.895684 10.402315 8.696583 9.770242 5.179474 5.532350 6.589167 5.014526 2.496796 4.347501 0.000000 8.579751 6.354866 9.663190 8.332513 6.079167 7.781163 7.016335 6.307848 5.476250 9.491524 5.102880 3.950848 9.357324 5.018989 3.447673 3.444376 2.183229 2.182743 1.095746 7.697591 7.230633 5.911064 5.960473 5.908620 10.509314 9.223510 5.860816 4.262456 10.145681 8.389524 9.678822 4.629352 4.634544 6.085925 4.350980 4.344811 2.516010 2.515356 0.000000 C13H20O4S2 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 0 284.2666999999998 AuxInfo=1/0/N:13,14,10,11,19,17,18,15,16,9,8,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15,16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,15.1,16.1,17.1/rA:39SSO1O1O1O1CCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s1;s2;s9;s10;s11;s12;s12;s15;s16;s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5058665 0.2139441 0.1851667 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= 13203 NPrTT= 64718 LenC2= 11808 LenP2D= 36213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.02D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1601.87241182388 -1600.34059267213 1.531819151747 -1600.31930171875 0.021290953388 -1601.11809412368 -0.798792404931 -1602.51664879935 -1.398554675676 -1602.40383658116 0.112812218191 -1602.62836160344 -0.224525022277 -1602.89658891053 -0.268227307094 -1602.89805872460 -0.001469814064 -1602.90462046469 -0.006561740092 -1602.90694092477 -0.002320460085 -1602.90698641696 -0.000045492184 -1602.90701354951 -0.000027132556 -1602.90701581097 -0.000002261454 -1602.90712216598 -0.000106355013 -1602.90712287730 -0.000000711319 -1602.90712231003 0.000000567275 -1602.90712309089 -0.000000780863 -1602.90712318037 -0.000000089477 -1602.90712319032 -0.000000009955 -1602.90712319197 -0.000000001645 -1602.90712319221 -0.000000000244 -1602.90712319230 -0.000000000085 -1602.90712319229 0.000000000005 -1602.90712319 24 1.596790852579e+03 -7.539410962969e+03 2.456383019504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063780. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.10D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.75D+02 2.93D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.26D-01 1.46D-01. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.13D-04 1.15D-03. 77 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.49D-08 1.48D-05. 9 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.25D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.05D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.518 -18.724 182.230 8.629 14.021 175.621 474.254 -41.001 378.986 -8.054 25.921 452.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3771.900S 2018-01-25T00:57:21.000+01:00 -88.29349 -88.28359 -18.77103 -18.76621 -18.76511 -18.76152 -9.99460 -9.97021 -9.95502 -9.94450 -9.92560 -9.91975 -9.91909 -9.91710 -9.91701 -9.91567 -9.91238 -9.91021 -9.90018 -7.88611 -7.87601 -5.90597 -5.90400 -5.90315 -5.89602 -5.89404 -5.89282 -0.97164 -0.96242 -0.87837 -0.87339 -0.79102 -0.76819 -0.74502 -0.73163 -0.70937 -0.68393 -0.66596 -0.64430 -0.61760 -0.58840 -0.56812 -0.55538 -0.54403 -0.52733 -0.47753 -0.47312 -0.46065 -0.45327 -0.44565 -0.43237 -0.42420 -0.41983 -0.41312 -0.40263 -0.40004 -0.39586 -0.39131 -0.38343 -0.38075 -0.36706 -0.36505 -0.36215 -0.35121 -0.34520 -0.34425 -0.33654 -0.32789 -0.32300 -0.30635 -0.30487 -0.25778 -0.25107 -0.24619 -0.24483 -0.24149 -0.23911 -0.23531 -0.23345 -0.23063 -0.22846 -0.10648 -0.08848 -0.05392 -0.05195 -0.04777 -0.04191 -0.02848 -0.01194 -0.00497 0.01223 0.05295 0.07690 0.07864 0.08522 0.09424 0.09965 0.11018 0.11225 0.11681 0.11927 0.12802 0.13080 0.13657 0.14203 0.14405 0.15480 0.15783 0.16084 0.16410 0.16853 0.16943 0.18316 0.18769 0.19638 0.20150 0.20432 0.21863 0.22324 0.22797 0.24464 0.25161 0.25609 0.25892 0.26478 0.26816 0.27178 0.27704 0.27940 0.28485 0.29351 0.29619 0.31689 0.32655 0.33231 0.33692 0.34852 0.35193 0.35698 0.36230 0.36977 0.37435 0.38764 0.40087 0.40500 0.41274 0.41474 0.44362 0.44448 0.46432 0.46779 0.47584 0.48953 0.49247 0.52060 0.54628 0.55851 0.57029 0.57233 0.59108 0.59859 0.60932 0.61436 0.62675 0.64140 0.64344 0.66554 0.67988 0.69391 0.71570 0.72382 0.73416 0.75158 0.75884 0.76717 0.77360 0.79233 0.80721 0.82118 0.83623 0.85458 0.86701 0.87884 0.89698 0.91016 0.91382 0.92189 0.93312 0.94819 0.96099 0.98369 0.99476 0.99798 1.01091 1.04061 1.04869 1.06755 1.07797 1.07902 1.09392 1.09884 1.13071 1.14800 1.15445 1.18062 1.18997 1.20658 1.23144 1.24522 1.28056 1.29837 1.31954 1.34131 1.36306 1.39276 1.40248 1.48356 1.51270 1.54863 5.08014 5.11081 5.13012 5.14432 5.18973 5.23419 7.30019 7.34411 22.30973 22.48168 22.48878 22.49668 22.53359 22.54724 22.60268 22.61506 22.62270 22.64425 22.66919 22.67959 22.76691 41.39972 41.40763 41.43658 41.44706 191.53357 191.57256 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 S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.940374 0.910491 -0.553675 -0.536922 -0.558845 -0.576720 -0.582670 -0.385049 -0.541721 -0.532411 -0.498314 0.459809 -0.635705 -0.630843 -0.405291 -0.405094 -0.241116 -0.237308 -0.247375 0.350994 0.277156 0.242719 0.279652 0.231788 0.285636 0.319317 0.266256 0.294141 0.226840 0.283683 0.250635 0.235569 0.263991 0.252889 0.272214 0.231939 0.232306 0.228667 0.231993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O C C C C C C C C C C C C C 0.940374 0.910491 -0.553675 -0.536922 -0.558845 -0.576720 -0.231676 0.134826 -0.030281 0.072542 0.062082 0.459809 0.125454 0.121606 -0.133078 -0.173156 -0.008809 -0.008641 -0.015382 0.00000 -1.89840884e+00 9.31946009e-01 -7.77097810e-01 2.58517783e+02 -1.87241127e+01 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