Gaussian 09 GINC-KIMIK2022 CBGUSER 000237374 EM64L-G09RevD.01 10-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 264.23729999999983 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000237374.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 000237374 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 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 7 10 5 6 8 11 12 26 13 27 10 11 18 19 20 21 22 23 14 15 24 16 17 25 28 29 30 31 32 33 34 35 36 37 38 39 1.4471 1.4471 1.721 1.7641 1.4471 1.4471 1.721 1.7641 1.4955 1.0304 1.4955 1.0304 1.5293 1.5293 1.1163 1.1163 1.1107 1.1109 1.1107 1.1109 1.5328 1.534 1.1243 1.5328 1.534 1.1243 1.1033 1.0953 1.0939 1.0959 1.0956 1.0967 1.1033 1.0953 1.0939 1.0959 1.0956 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 12 2 2 13 10 10 10 11 11 18 1 1 1 9 9 20 2 2 2 9 9 22 7 7 7 14 14 15 8 8 8 16 16 17 12 12 12 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 10 7 10 10 6 8 11 8 11 11 12 26 26 13 27 27 11 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 14 15 24 15 24 24 16 17 25 17 25 25 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.5143 109.1041 109.2663 105.4069 108.9993 101.911 120.5146 109.104 109.2651 105.4075 109.001 101.9096 118.8769 115.8194 111.752 118.8768 115.8195 111.7517 111.1239 109.7386 110.1968 110.1975 109.7383 105.7069 111.0448 111.2152 110.5204 110.013 110.016 103.8056 111.0426 111.2147 110.522 110.0131 110.0166 103.8063 112.1074 108.4119 107.1837 111.1177 108.8302 109.0753 112.1074 108.4119 107.1836 111.1178 108.8301 109.0753 111.0811 111.3255 112.763 106.566 107.5605 107.2393 110.8203 112.2267 111.3958 107.1892 107.6284 107.3481 111.0812 111.3253 112.763 106.566 107.5607 107.2392 110.8202 112.2268 111.3957 107.1892 107.6284 107.3482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 1 1 1 26 26 26 2 2 2 27 27 27 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 8 8 8 17 17 17 25 25 25 8 8 8 16 16 16 25 25 25 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 26 12 26 12 26 9 20 21 9 20 21 9 20 21 13 27 13 27 13 27 9 22 23 9 22 23 9 22 23 14 15 24 14 15 24 16 17 25 16 17 25 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -8.3785 129.0964 -139.1336 -1.6586 107.0848 -115.4402 -37.4786 85.3894 -159.8636 96.0897 -141.0423 -26.2953 -152.8231 -29.9551 84.7919 -8.3707 129.1039 -139.1265 -1.6518 107.0905 -115.4349 -37.5611 85.3052 -159.9463 96.0078 -141.1259 -26.3775 -152.9044 -30.0381 84.7104 69.4021 -167.5679 -49.9563 -69.6721 53.3578 170.9695 69.4011 -167.5689 -49.9571 -69.673 53.3571 170.9688 176.443 52.8843 -60.88 54.3119 -69.2469 176.9889 -61.6934 174.7478 60.9836 176.4483 52.8916 -60.8738 -61.6874 174.7559 60.9905 54.3182 -69.2386 176.996 -64.8622 176.5487 55.9628 173.6484 55.0593 -65.5265 53.5255 -65.0636 174.3506 172.0626 -68.1393 52.2626 -64.3111 55.487 175.8888 55.6663 175.4644 -64.1338 -64.8627 176.5483 55.9625 173.6478 55.0588 -65.5269 53.5249 -65.0641 174.3501 172.0623 -68.1396 52.2623 -64.3114 55.4867 175.8886 55.666 175.4641 -64.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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= 11935 NPrTT= 57712 LenC2= 9716 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.59D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00314 0.00316 0.00331 0.00333 0.00379 0.00381 0.00439 0.00459 0.00845 0.00861 0.01024 0.01753 0.03035 0.03832 0.03978 0.03985 0.04228 0.04272 0.04283 0.04518 0.04644 0.04690 0.04989 0.05477 0.05491 0.05496 0.05533 0.05604 0.05624 0.05654 0.05660 0.06141 0.06263 0.06999 0.07636 0.08150 0.08504 0.09169 0.09335 0.09815 0.10723 0.10831 0.11144 0.11445 0.11564 0.11603 0.11660 0.13402 0.14649 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16016 0.16028 0.16093 0.16325 0.16786 0.17037 0.17303 0.18091 0.18123 0.18342 0.21920 0.21985 0.22404 0.23955 0.24205 0.25001 0.27190 0.29121 0.29158 0.29188 0.29268 0.29492 0.29715 0.29960 0.31137 0.31314 0.31941 0.31979 0.32506 0.32516 0.32527 0.32811 0.32952 0.33333 0.33362 0.33536 0.34034 0.34050 0.34142 0.34157 0.34170 0.34202 0.34211 0.34258 0.34366 0.34501 0.37268 0.42729 0.42793 0.43664 0.96471 0.97240 0.97249 RFO step: Lambda=-1.28170476D-07. 1 2 3 0.00167582 0.00000188 0.00000000 0.00000070 0.00000005 0.00000005 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 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 3.08297 3.08264 3.58676 3.65123 3.08297 3.08263 3.58679 3.65123 2.84505 1.97105 2.84510 1.97106 2.89678 2.89679 2.09012 2.09012 2.08049 2.08209 2.08049 2.08208 2.91860 2.91992 2.08972 2.91864 2.91985 2.08972 2.08639 2.08805 2.09256 2.08839 2.09012 2.08400 2.08637 2.08805 2.09257 2.08838 2.09013 2.08401 2.12140 1.89561 1.87316 1.91697 1.88135 1.73547 2.12139 1.89568 1.87313 1.91694 1.88134 1.73548 1.96681 1.79027 1.93725 1.96696 1.79039 1.93721 1.89490 1.91654 1.92379 1.92379 1.91655 1.88843 1.90253 1.80130 1.80435 1.99607 1.99579 1.94216 1.90253 1.80130 1.80433 1.99608 1.99581 1.94216 1.98182 1.85140 1.85072 1.96657 1.90166 1.90703 1.98196 1.85128 1.85080 1.96649 1.90173 1.90695 1.93619 1.92637 1.93610 1.88222 1.89863 1.88261 1.91293 1.94113 1.93429 1.88311 1.89923 1.89193 1.93617 1.92639 1.93612 1.88219 1.89865 1.88261 1.91289 1.94113 1.93429 1.88312 1.89924 1.89195 0.32674 2.41097 -2.03120 0.05302 2.28137 -1.91759 -1.08893 1.03935 3.06460 1.22378 -2.93112 -0.90587 -3.06115 -0.93286 1.09239 0.32685 2.41117 -2.03112 0.05320 2.28147 -1.91739 -1.08875 1.03954 3.06479 1.22392 -2.93097 -0.90573 -3.06103 -0.93274 1.09250 1.25265 -2.86139 -0.83486 -0.74413 1.42501 -2.83164 1.25370 -2.86044 -0.83402 -0.74330 1.42574 -2.83102 -3.08784 1.18968 -1.07855 1.09094 -0.91472 3.10023 -0.98791 -2.99357 1.02138 -3.08784 1.18968 -1.07856 -0.98793 -2.99359 1.02135 1.09093 -0.91473 3.10021 -1.07193 3.12604 1.04038 3.10585 1.02063 -1.06503 0.98633 -1.09889 3.09864 3.06232 -1.14010 0.96582 -1.04227 1.03850 -3.13876 1.07420 -3.12822 -1.02229 -1.07219 3.12581 1.04014 3.10570 1.02052 -1.06515 0.98629 -1.09889 3.09863 3.06231 -1.14012 0.96583 -1.04224 1.03851 -3.13872 1.07419 -3.12824 -1.02229 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00009 0.00000 -0.00012 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00005 -0.00003 0.00052 -0.00010 -0.00005 -0.00004 0.00052 0.00011 -0.00002 0.00009 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00012 -0.00009 0.00005 0.00023 0.00005 -0.00012 -0.00012 -0.00011 0.00006 0.00023 0.00006 -0.00013 0.00009 0.00019 0.00003 0.00004 0.00015 0.00004 -0.00007 0.00006 -0.00001 0.00000 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-0.00011 0.00008 -0.00001 0.00006 0.00003 -0.00014 0.00005 -0.00005 0.00002 0.00006 0.00007 -0.00003 -0.00014 0.00007 0.00002 0.00004 0.00003 -0.00009 0.00005 -0.00006 0.00001 0.00005 0.00004 0.00185 0.00145 0.00173 0.00133 0.00176 0.00135 -0.00056 -0.00057 -0.00060 -0.00049 -0.00050 -0.00054 -0.00023 -0.00024 -0.00027 0.00169 0.00119 0.00161 0.00110 0.00161 0.00110 -0.00056 -0.00059 -0.00061 -0.00045 -0.00048 -0.00050 -0.00016 -0.00018 -0.00021 0.00014 0.00005 -0.00010 0.00043 0.00034 0.00019 -0.00097 -0.00095 -0.00098 -0.00046 -0.00043 -0.00047 -0.00009 0.00014 -0.00019 -0.00005 0.00017 -0.00016 -0.00017 0.00005 -0.00028 -0.00015 0.00008 -0.00023 -0.00020 0.00003 -0.00029 -0.00010 0.00013 -0.00018 -0.00031 -0.00020 -0.00021 -0.00020 -0.00009 -0.00010 -0.00012 0.00000 -0.00002 -0.00020 -0.00023 -0.00015 -0.00009 -0.00012 -0.00004 -0.00008 -0.00011 -0.00003 -0.00003 0.00005 0.00006 -0.00004 0.00004 0.00004 -0.00008 0.00000 0.00000 -0.00018 -0.00020 -0.00015 -0.00011 -0.00012 -0.00007 -0.00007 -0.00009 -0.00004 -0.00019 -0.00009 0.00006 0.00067 -0.00019 -0.00009 0.00001 0.00067 -0.00020 0.00000 -0.00027 -0.00001 -0.00010 -0.00012 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00003 0.00014 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00012 -0.00031 0.00014 0.00058 0.00005 -0.00042 -0.00011 -0.00041 0.00018 0.00062 0.00007 -0.00043 -0.00013 0.00019 -0.00022 -0.00033 0.00002 -0.00017 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 0.00009 -0.00003 -0.00034 -0.00018 0.00020 0.00013 0.00012 -0.00004 -0.00034 -0.00015 0.00019 0.00012 0.00012 0.00022 -0.00017 0.00001 -0.00010 0.00011 -0.00008 0.00004 -0.00001 -0.00010 0.00002 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00001 0.00003 0.00002 -0.00011 0.00005 -0.00003 0.00000 0.00002 0.00007 -0.00001 -0.00009 0.00002 0.00004 0.00000 0.00003 -0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00004 0.00250 0.00229 0.00243 0.00222 0.00238 0.00216 -0.00110 -0.00107 -0.00113 -0.00111 -0.00108 -0.00114 -0.00063 -0.00060 -0.00067 0.00230 0.00195 0.00227 0.00192 0.00218 0.00183 -0.00110 -0.00109 -0.00114 -0.00106 -0.00104 -0.00110 -0.00054 -0.00052 -0.00058 0.00000 -0.00009 -0.00027 -0.00001 -0.00011 -0.00028 -0.00142 -0.00137 -0.00140 -0.00114 -0.00109 -0.00112 0.00000 0.00033 -0.00016 0.00005 0.00038 -0.00011 -0.00005 0.00027 -0.00022 -0.00007 0.00027 -0.00021 -0.00010 0.00024 -0.00023 -0.00001 0.00034 -0.00014 -0.00045 -0.00039 -0.00041 -0.00032 -0.00026 -0.00028 -0.00023 -0.00017 -0.00019 -0.00031 -0.00035 -0.00025 -0.00021 -0.00025 -0.00014 -0.00019 -0.00023 -0.00013 -0.00008 -0.00007 -0.00007 -0.00012 -0.00011 -0.00011 -0.00017 -0.00016 -0.00016 -0.00030 -0.00031 -0.00026 -0.00024 -0.00025 -0.00019 -0.00019 -0.00020 -0.00014 3.08278 3.08254 3.58682 3.65190 3.08278 3.08254 3.58681 3.65190 2.84485 1.97105 2.84483 1.97105 2.89667 2.89667 2.09014 2.09014 2.08048 2.08208 2.08048 2.08208 2.91862 2.91998 2.08969 2.91861 2.92000 2.08969 2.08638 2.08803 2.09256 2.08837 2.09013 2.08399 2.08638 2.08803 2.09256 2.08837 2.09012 2.08399 2.12128 1.89531 1.87330 1.91755 1.88140 1.73506 2.12128 1.89528 1.87331 1.91756 1.88140 1.73505 1.96668 1.79046 1.93703 1.96662 1.79041 1.93704 1.89486 1.91655 1.92376 1.92376 1.91654 1.88852 1.90250 1.80096 1.80417 1.99627 1.99592 1.94228 1.90250 1.80096 1.80418 1.99626 1.99593 1.94228 1.98205 1.85123 1.85073 1.96647 1.90177 1.90694 1.98200 1.85127 1.85070 1.96651 1.90174 1.90697 1.93615 1.92631 1.93614 1.88222 1.89866 1.88264 1.91283 1.94118 1.93426 1.88311 1.89925 1.89200 1.93616 1.92630 1.93614 1.88223 1.89865 1.88264 1.91285 1.94118 1.93425 1.88311 1.89925 1.89199 0.32924 2.41326 -2.02877 0.05524 2.28375 -1.91542 -1.09003 1.03828 3.06347 1.22267 -2.93220 -0.90701 -3.06178 -0.93347 1.09173 0.32915 2.41312 -2.02886 0.05512 2.28365 -1.91556 -1.08985 1.03845 3.06364 1.22287 -2.93202 -0.90682 -3.06157 -0.93327 1.09192 1.25265 -2.86148 -0.83513 -0.74415 1.42490 -2.83192 1.25228 -2.86181 -0.83542 -0.74444 1.42465 -2.83214 -3.08784 1.19002 -1.07871 1.09099 -0.91434 3.10012 -0.98797 -2.99330 1.02116 -3.08791 1.18995 -1.07877 -0.98802 -2.99335 1.02111 1.09093 -0.91440 3.10006 -1.07237 3.12565 1.03998 3.10553 1.02037 -1.06531 0.98610 -1.09906 3.09845 3.06201 -1.14045 0.96558 -1.04248 1.03825 -3.13891 1.07401 -3.12845 -1.02242 -1.07227 3.12574 1.04007 3.10558 1.02041 -1.06526 0.98612 -1.09905 3.09847 3.06201 -1.14044 0.96557 -1.04248 1.03826 -3.13892 1.07401 -3.12844 -1.02243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.006155 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.598550e-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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 7 10 5 6 8 11 12 26 13 27 10 11 18 19 20 21 22 23 14 15 24 16 17 25 28 29 30 31 32 33 34 35 36 37 38 39 1.6314 1.6313 1.898 1.9321 1.6314 1.6313 1.898 1.9321 1.5055 1.043 1.5056 1.043 1.5329 1.5329 1.106 1.106 1.1009 1.1018 1.1009 1.1018 1.5445 1.5452 1.1058 1.5445 1.5451 1.1058 1.1041 1.1049 1.1073 1.1051 1.106 1.1028 1.1041 1.105 1.1073 1.1051 1.106 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 1 1 12 2 2 13 10 10 10 11 11 18 1 1 1 9 9 20 2 2 2 9 9 22 7 7 7 14 14 15 8 8 8 16 16 17 12 12 12 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 7 10 7 10 10 6 8 11 8 11 11 12 26 26 13 27 27 11 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 14 15 24 15 24 24 16 17 25 17 25 25 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.5472 108.6106 107.3241 109.8341 107.7931 99.4354 121.5467 108.6147 107.3223 109.8324 107.7926 99.4358 112.6901 102.5747 110.9961 112.6983 102.5818 110.9938 108.57 109.8095 110.2249 110.2248 109.8101 108.1988 109.0069 103.207 103.3816 114.3665 114.3506 111.2777 109.0072 103.2071 103.3802 114.3667 114.3513 111.2775 113.5501 106.0773 106.0385 112.676 108.9573 109.2647 113.5578 106.0706 106.0432 112.6713 108.961 109.26 110.9358 110.3728 110.9302 107.843 108.7836 107.8659 109.603 111.2183 110.8266 107.8941 108.8179 108.3995 110.9343 110.3741 110.9314 107.8413 108.7848 107.8654 109.6005 111.2185 110.8266 107.8948 108.8183 108.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 1 1 1 26 26 26 2 2 2 27 27 27 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 8 8 8 17 17 17 25 25 25 8 8 8 16 16 16 25 25 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 26 12 26 12 26 9 20 21 9 20 21 9 20 21 13 27 13 27 13 27 9 22 23 9 22 23 9 22 23 14 15 24 14 15 24 16 17 25 16 17 25 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 18.721 138.1385 -116.3794 3.0381 130.7129 -109.8696 -62.3914 59.5502 175.5889 70.1175 -167.941 -51.9023 -175.3907 -53.4492 62.5895 18.7269 138.15 -116.3749 3.0482 130.7184 -109.8585 -62.3808 59.5612 175.5993 70.1256 -167.9323 -51.8943 -175.3844 -53.4423 62.5957 71.7716 -163.9456 -47.834 -42.6356 81.6472 -162.2413 71.8318 -163.8912 -47.786 -42.5879 81.6891 -162.2057 -176.9203 68.1639 -61.7962 62.5062 -52.4096 177.6303 -56.6033 -171.5191 58.5208 -176.9201 68.1636 -61.7971 -56.604 -171.5203 58.519 62.5059 -52.4104 177.6289 -61.4168 179.1089 59.6096 177.9521 58.4778 -61.0215 56.5126 -62.9617 177.539 175.4581 -65.3228 55.3377 -59.7174 59.5017 -179.8378 61.5473 -179.2336 -58.5731 -61.4321 179.0959 59.5957 177.9433 58.4714 -61.0288 56.5103 -62.9616 177.5382 175.4573 -65.3242 55.3379 -59.7162 59.5024 -179.8355 61.5467 -179.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-1843.2045 -270.8132 -0.0595 -26.7131 0.0209 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 0 264.23729999999983 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644223 0.000000 1.631439 5.851975 0.000000 1.631261 5.977511 2.847349 0.000000 5.851798 1.631440 6.204912 5.735770 0.000000 5.977610 1.631260 5.736057 6.573689 2.847341 0.000000 1.898033 7.104661 2.870633 2.892161 7.473621 7.466622 0.000000 7.104672 1.898049 7.473809 7.466527 2.870722 2.892145 8.315706 0.000000 2.830584 2.830595 3.308173 3.400886 3.308035 3.400973 4.305530 4.305553 0.000000 1.932146 4.215982 2.876120 2.884525 4.735397 4.758002 2.922004 5.406956 1.532908 0.000000 4.215978 1.932148 4.735511 4.757951 2.876091 2.884516 5.406936 2.922026 1.532913 2.489235 0.000000 2.841433 8.138093 3.041141 3.920807 8.590785 8.250607 1.505534 9.430435 5.366448 4.102554 6.533439 0.000000 8.138249 2.841602 8.591120 8.250671 3.041498 3.920887 9.430552 1.505562 5.366620 6.533603 4.102727 10.620032 0.000000 3.416098 8.984334 3.440043 4.011465 9.223179 9.080556 2.551485 10.433960 6.191961 5.103424 7.525481 1.544458 11.533560 0.000000 4.168140 9.156936 4.487650 5.218143 9.732697 9.305065 2.437743 10.253626 6.456204 5.049334 7.421313 1.545156 11.492365 2.571553 0.000000 8.985547 3.417175 9.224602 9.081820 3.441788 4.012312 10.434987 2.551638 6.193108 7.526495 5.104301 11.534460 1.544478 12.363903 12.509650 0.000000 9.156220 4.167985 9.732347 9.304170 4.487538 5.218265 10.252775 2.437630 6.455641 7.420602 5.048786 11.491497 1.545120 12.508005 12.214029 2.571470 0.000000 3.016830 2.966806 2.902605 3.805366 3.595799 2.971923 4.587917 4.623179 1.106042 2.173084 2.178396 5.385033 5.750029 6.149921 6.560012 6.354563 6.942912 0.000000 2.966790 3.016850 3.595980 2.971800 2.902455 3.805497 4.623116 4.587909 1.106045 2.178395 2.173100 5.749844 5.385197 6.353387 6.943258 6.151270 6.559366 1.791869 0.000000 2.432545 4.614876 3.001433 3.743188 5.431869 4.913389 2.913492 5.652813 2.225858 1.100947 2.856627 3.863152 6.931058 5.093411 4.614756 7.923461 7.727817 2.528683 3.123510 0.000000 2.435674 4.621487 3.748067 2.952889 4.984842 5.452107 3.008036 5.570423 2.226326 1.101793 2.804972 4.407985 6.578832 5.403076 5.175669 7.723714 7.316991 3.123593 2.571291 1.818354 0.000000 4.614878 2.432549 5.431980 4.913380 3.001493 3.743169 5.652761 2.913448 2.225866 2.856630 1.100948 6.930886 3.863300 7.922613 7.728421 5.094212 4.613924 3.123514 2.528708 3.355284 2.733832 0.000000 4.621499 2.435654 4.984920 5.452084 3.748037 2.952792 5.570454 3.008099 2.226337 2.804990 1.101792 6.578702 4.408148 7.722770 7.317910 5.403651 5.175270 2.571290 3.123610 2.733850 3.205548 1.818352 0.000000 2.857503 7.722828 2.522719 4.218011 8.307000 7.637007 2.099870 9.055405 5.068618 3.960962 6.225171 1.105834 10.311981 2.172072 2.176667 11.136956 11.232136 4.885987 5.580656 3.555454 4.516141 6.780067 6.169970 0.000000 7.723035 2.857397 8.307246 7.637091 2.522579 4.217705 9.055714 2.099955 5.068795 6.225520 3.961299 10.312121 1.105832 11.136150 11.233130 2.172136 2.176573 5.580692 4.886074 6.780461 6.170430 3.556004 4.516534 10.096027 0.000000 2.356366 7.585477 3.573710 2.728739 7.772899 8.107970 1.043034 8.772682 4.799446 3.457003 5.893964 2.116568 9.780022 2.675068 2.838238 10.829153 10.574318 5.223080 4.918539 3.677878 3.266032 5.981867 6.186398 2.970230 9.303127 0.000000 7.585529 2.356486 7.773154 8.107932 3.573922 2.728850 8.772694 1.043039 4.799514 5.893975 3.457000 9.779919 2.116568 10.828113 10.575247 2.674936 2.838463 4.918686 5.223154 5.981879 6.186328 3.677771 3.266003 9.302813 2.970215 9.324327 0.000000 3.027270 8.483546 2.844053 3.449206 8.607136 8.541031 2.839099 10.053150 5.755291 4.888200 7.190074 2.196117 11.093126 1.104072 3.529722 11.826155 12.165682 5.631399 5.797750 5.035127 5.296234 7.641803 7.492088 2.499765 10.665850 2.979946 10.457262 0.000000 4.374518 9.813037 4.096624 5.057706 10.120950 9.772353 3.498685 11.279605 7.067408 6.012115 8.393428 2.189624 12.427354 1.104949 2.817098 13.212811 13.415830 6.910232 7.289922 5.879485 6.388315 8.860306 8.511825 2.533465 12.078415 3.711828 11.607592 1.785355 0.000000 3.875569 9.518591 4.258808 4.119610 9.643424 9.773176 2.826627 10.917388 6.696328 5.541097 8.000957 2.198508 11.947498 1.107336 2.846654 12.846442 12.872928 6.805989 6.749955 5.643885 5.636207 8.263737 8.271121 3.100257 11.473052 2.529699 11.392227 1.797914 1.788253 0.000000 4.981453 9.956625 5.004351 6.067584 10.579545 9.964305 3.409039 11.093990 7.288264 5.952227 8.283243 2.180506 12.373296 2.815183 1.105127 13.334581 13.123672 7.265021 7.803959 5.447606 6.184864 8.671592 8.123437 2.517930 12.155621 3.833541 11.350274 3.815478 2.609277 3.197939 0.000000 4.591512 9.708079 5.182010 5.357537 10.170579 10.007425 2.737022 10.760551 6.969908 5.509649 7.920539 2.201795 11.929026 2.838760 1.106046 13.013741 12.600324 7.209059 7.347784 5.217950 5.433087 8.093697 7.900261 3.105297 11.594015 2.725822 11.163850 3.858490 3.174795 2.666318 1.787674 0.000000 4.331227 8.783544 4.712474 5.535286 9.501694 8.940374 2.645993 9.723123 6.219341 4.778749 6.992967 2.194397 11.008451 3.527810 1.102807 12.074601 11.633787 6.365251 6.838989 4.169418 4.875426 7.280871 6.758692 2.515904 10.823104 3.202426 10.001392 4.368937 3.827527 3.853437 1.795473 1.791515 0.000000 8.485531 3.028775 8.609231 8.543126 2.846483 3.450181 10.054976 2.839366 5.757132 7.191826 4.889683 11.094773 2.196106 11.826829 12.168038 1.104060 3.529629 5.799514 5.633529 7.643313 7.493837 5.036609 5.297288 10.667420 2.499797 10.459127 2.979757 11.216181 12.653279 12.339235 12.960343 12.699544 11.812097 0.000000 9.814291 4.375519 10.122427 9.773693 4.098380 5.058530 11.280653 3.498815 7.068556 8.394452 6.012968 12.428287 2.189659 13.212888 13.417441 1.104951 2.816974 7.291101 6.911609 8.861155 8.512783 5.880274 6.388867 12.079274 2.533556 11.608659 3.711732 12.652730 14.091877 13.645694 14.270841 13.873554 13.002696 1.785328 0.000000 9.519721 3.876740 9.644890 9.774367 4.260593 4.120835 10.918230 2.826719 6.697410 8.001787 5.541803 11.948258 2.198544 12.846347 12.874441 1.107340 2.846640 6.751207 6.807303 8.264378 8.271779 5.644376 5.636570 11.473722 3.100319 11.393064 2.529566 12.338484 13.645541 13.392439 13.654275 13.441507 12.381201 1.797922 1.788253 0.000000 9.955991 4.981355 10.579272 9.963493 5.004333 6.067715 11.093208 3.408935 7.287792 8.282629 5.951788 12.372493 2.180439 13.333005 13.123672 2.815026 1.105121 7.803678 7.264470 8.671072 8.122631 5.446928 6.184546 12.154723 2.517781 11.349409 3.833691 12.958090 14.269290 13.652802 14.057396 13.464877 12.575145 3.815271 2.609056 3.197888 0.000000 9.707397 4.591583 10.170368 10.006602 5.182220 5.358015 10.759604 2.736896 6.969420 7.919758 5.509059 11.928097 2.201768 13.012086 12.600254 2.838661 1.106049 7.347618 7.208560 8.092966 7.899170 5.216955 5.432543 11.592961 3.105229 11.162814 2.726117 12.697203 13.871947 13.439984 13.464832 13.049523 11.959597 3.858414 3.174628 2.666277 1.787680 0.000000 8.782112 4.330618 9.500660 8.938659 4.711677 5.535064 9.721620 2.645847 6.218139 6.991640 4.777698 11.006973 2.194368 12.072383 11.633234 3.527757 1.102810 6.838056 6.363839 7.279785 6.757115 4.167988 4.874742 10.821487 2.515797 9.999776 3.202744 11.809149 13.000553 12.379131 12.574613 11.959142 11.019574 4.368881 3.827429 3.853437 1.795477 1.791534 0.000000 1.0280756 0.1057016 0.1037707 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= 219 219 219 219 219 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 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= 11935 NPrTT= 57712 LenC2= 9272 LenP2D= 27543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.18D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1560.09843598963 -1560.09736614376 0.001069845864 -1560.78776722690 -0.690401083135 -1560.83850419678 -0.050736969886 -1561.07774498182 -0.239240785039 -1561.08377931364 -0.006034331816 -1561.08631406993 -0.002534756288 -1561.08683898586 -0.000524915934 -1561.08685604610 -0.000017060241 -1561.08667985346 0.000176192638 -1561.08668011397 -0.000000260506 -1561.08668005867 0.000000055303 -1561.08668026520 -0.000000206537 -1561.08668028034 -0.000000015134 -1561.08668028113 -0.000000000789 -1561.08668028124 -0.000000000112 -1561.08668028130 -0.000000000062 -1561.08668028127 0.000000000028 -1561.08668028 18 1.558163375960e+03 -6.948107874203e+03 2.193576141569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06982254e-04 -2.70246312e+00 -8.11175873e-04 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 7 7 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 1 1 0.014349868 -0.125003824 -0.034105782 -0.014388983 -0.125022486 0.034062980 0.006886163 0.143007264 -0.119335769 -0.007145601 0.030696577 0.185803179 -0.006974895 0.142962109 0.119380979 0.007308378 0.030762345 -0.185788336 0.038303293 -0.029303737 -0.016127441 -0.038315652 -0.029306021 0.016086419 0.000003914 0.020577373 -0.000005851 -0.055693492 -0.047058379 -0.020727957 0.055665837 -0.047054579 0.020764217 -0.006708089 0.000071443 -0.007123050 0.006703451 0.000069331 0.007130820 -0.002658851 0.013213531 -0.004822107 -0.004598468 -0.005082344 -0.001976178 0.002654309 0.013210290 0.004828142 0.004595417 -0.005083380 0.001978844 -0.001269033 -0.003750815 0.004409979 0.001264777 -0.003753622 -0.004407424 0.006727478 0.008599431 0.000733927 0.007971445 0.007387909 0.002972345 -0.006726692 0.008596473 -0.000741194 -0.007968968 0.007387758 -0.002980832 0.005962018 -0.001095399 0.007775754 -0.005955944 -0.001093133 -0.007782344 -0.007699492 0.004280680 0.004105291 0.007703846 0.004281504 -0.004097267 -0.001074645 -0.001047802 0.000734980 0.004502254 -0.001366123 -0.006139436 0.003760022 -0.003792497 0.007449206 0.002743447 0.002352924 -0.004715017 0.004198171 0.001385390 0.006441568 -0.003953494 -0.003781344 -0.000322664 0.001076150 -0.001046787 -0.000734431 -0.004508061 -0.001367572 0.006134690 -0.003753582 -0.003789936 -0.007453286 -0.002747674 0.002351497 0.004713108 -0.004191675 0.001387378 -0.006445361 0.003953058 -0.003781429 0.000325295 0.185803179 0.040697486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1561.23591257950 -1561.23592994615 -0.000017366650 -1561.23592832477 0.000001621380 -1561.23593026044 -0.000001935669 -1561.23593036872 -0.000000108275 -1561.23593039288 -0.000000024158 -1561.23593039554 -0.000000002659 -1561.23593039650 -0.000000000969 -1561.23593039655 -0.000000000050 -1561.23593039653 0.000000000023 -1561.23593040 10 1.555429684900e+03 -6.767594438086e+03 2.105881379942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299140 -88.299138 -18.771416 -18.771412 -18.770200 -18.770193 -14.042306 -14.042305 -9.970362 -9.970353 -9.954447 -9.954445 -9.942479 -9.902476 -9.902463 -9.894560 -9.894537 -7.890678 -7.890664 -5.910567 -5.910564 -5.909096 -5.909092 -5.907489 -5.907484 -0.977298 -0.977033 -0.883986 -0.883967 -0.841100 -0.841086 -0.777849 -0.722623 -0.707223 -0.692168 -0.635521 -0.632343 -0.632023 -0.586653 -0.564245 -0.546404 -0.545987 -0.479767 -0.478873 -0.473349 -0.448330 -0.438963 -0.434064 -0.426412 -0.420514 -0.409474 -0.402239 -0.397409 -0.391536 -0.384467 -0.381190 -0.372065 -0.366839 -0.353997 -0.353980 -0.350356 -0.349040 -0.338729 -0.319025 -0.318884 -0.312471 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2.795885 2.689317 2.581930 2.735831 2.737621 2.800373 2.845378 2.756259 2.802211 3.101817 3.121499 2.891548 3.247480 3.120329 2.990937 3.071751 3.003754 2.914503 2.593529 2.632065 2.920001 2.904635 2.565237 2.741921 2.698019 2.619275 2.585552 2.596746 2.579705 2.664420 2.842585 2.896662 2.639531 2.640557 3.066167 3.273758 3.465640 3.551217 4.730979 4.846774 3.224037 4.514745 4.464565 13.869777 13.884319 13.861065 13.864289 13.806535 13.798259 29.697825 29.730240 57.412795 57.415404 57.414804 57.400357 57.387056 57.392903 57.385931 57.375248 57.377780 80.073494 80.073623 105.857467 105.855962 105.855359 105.854688 495.257947 495.345652 1.555429684900D+03 PT4348.800S 2018-01-10T04:27:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O N N 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 H H 1.193620 1.193606 -0.564874 -0.569446 -0.564919 -0.569444 -0.643659 -0.643630 -0.326959 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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 -88.29914 -88.29914 -18.77142 -18.77141 -18.77020 -18.77019 -14.04231 -14.04231 -9.97036 -9.97035 -9.95445 -9.95445 -9.94248 -9.90248 -9.90246 -9.89456 -9.89454 -7.89068 -7.89066 -5.91057 -5.91056 -5.90910 -5.90909 -5.90749 -5.90748 -0.97730 -0.97703 -0.88399 -0.88397 -0.84110 -0.84109 -0.77785 -0.72262 -0.70722 -0.69217 -0.63552 -0.63234 -0.63202 -0.58665 -0.56424 -0.54640 -0.54599 -0.47977 -0.47887 -0.47335 -0.44833 -0.43896 -0.43406 -0.42641 -0.42051 -0.40947 -0.40224 -0.39741 -0.39154 -0.38447 -0.38119 -0.37207 -0.36684 -0.35400 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 19 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|19 H 1S|2S|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 1.22730 0.97838 1.00500 1.15205 0.57873 1.79765 1.79604 1.79621 0.21033 0.20972 0.20796 0.69392 0.68167 0.70219 0.54796 0.45226 0.25047 0.74108 1.22730 0.97838 1.00500 1.15206 0.57872 1.79765 1.79604 1.79621 0.21033 0.20972 0.20796 0.69391 0.68168 0.70219 0.54794 0.45227 0.25044 1.13287 0.85891 0.97846 1.02572 1.22209 1.10106 0.93450 0.50798 0.43298 0.34981 1.13288 0.85890 0.97955 1.01736 1.22416 1.16528 0.86586 0.51395 0.46537 0.31956 1.13287 0.85891 0.97847 1.02572 1.22208 1.10131 0.93424 0.50799 0.43313 0.34967 1.13288 0.85890 0.97955 1.01735 1.22415 1.16510 0.86605 0.51395 0.46527 0.31968 1.15986 0.83040 0.86595 0.88987 0.93530 0.99464 0.96281 0.25407 0.41996 0.18268 1.15986 0.83040 0.86594 0.88986 0.93524 0.99475 0.96275 0.25405 0.42008 0.18263 1.17421 0.81429 0.72000 0.63267 0.81335 0.89733 0.97744 -0.01157 0.10355 0.14844 1.17442 0.81403 0.73117 0.75218 0.78693 0.86098 0.96821 0.07403 0.13557 0.27553 1.17442 0.81403 0.73117 0.75219 0.78696 0.86092 0.96823 0.07404 0.13556 0.27556 1.17442 0.81419 0.73734 0.54423 0.81072 0.88751 0.87004 0.04780 0.05851 0.14788 1.17442 0.81419 0.73734 0.54424 0.81071 0.88754 0.87002 0.04778 0.05853 0.14790 1.17425 0.81435 0.72604 0.68380 0.90327 0.89679 0.91031 0.18817 0.16633 0.20011 1.17426 0.81431 0.72667 0.68694 0.90793 0.87447 0.92057 0.19202 0.14565 0.21176 1.17425 0.81435 0.72605 0.68378 0.90321 0.89682 0.91032 0.18809 0.16641 0.20013 1.17426 0.81431 0.72667 0.68689 0.90798 0.87443 0.92056 0.19208 0.14558 0.21175 0.50310 0.22494 0.50310 0.22493 0.50456 0.21618 0.50509 0.22167 0.50456 0.21618 0.50509 0.22167 0.51158 0.22369 0.51157 0.22367 0.49177 0.20789 0.49177 0.20788 0.50758 0.23536 0.50892 0.27133 0.50869 0.29044 0.50796 0.27331 0.50957 0.28354 0.50910 0.25346 0.50759 0.23539 0.50892 0.27132 0.50869 0.29044 0.50796 0.27332 0.50957 0.28355 0.50910 0.25347 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 N N 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 H H 0.971071 0.971117 -0.544381 -0.542867 -0.544387 -0.542873 -0.495534 -0.495573 -0.269694 -0.573054 -0.573082 -0.092645 -0.092670 -0.663427 -0.654581 -0.663430 -0.654509 0.271957 0.271964 0.279256 0.273239 0.279260 0.273240 0.264726 0.264757 0.300341 0.300354 0.257068 0.219748 0.200865 0.218738 0.206885 0.237442 0.257020 0.219761 0.200872 0.218715 0.206880 0.237435 0.00000 -4.22080042e-04 -2.97663985e+00 -1.07703308e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -7.5659 -0.0027 7.5659 -87.0962 -128.4468 -129.6246 -0.0026 -3.8072 0.0003 27.9596 -13.3909 -14.5687 -0.0026 -3.8072 0.0003 -0.0577 89.6221 -0.0661 0.0143 -48.0459 -0.0344 -0.0172 3.7258 0.0033 -8.7705 -10498.7949 -973.1450 -653.9658 0.0852 55.5122 0.3144 0.0008 110.8360 0.0067 -2283.8992 -2122.0305 -262.3044 -0.0097 57.0930 0.1229 0 -1561.2359304 8.283E-9 2.781E-5 20.787298,-9.9558393,-10.8314587,-0.0019239,-2.8305782,0.0002045 C01 [X(C9H22N2O4S2)] -0.0004221 -2.9766399 -0.001077 @ 0.000017482 0.000040262 0.000007000 -0.000029452 0.000048058 -0.000014831 0.000001779 -0.000026524 0.000024325 -0.000005077 0.000000638 -0.000016237 -0.000013633 -0.000032315 -0.000026526 0.000007601 0.000001936 0.000015097 0.000036602 -0.000022307 -0.000096135 -0.000051999 -0.000005508 0.000109472 -0.000002101 -0.000005820 0.000000127 -0.000043027 -0.000014198 0.000003361 0.000041142 -0.000013776 -0.000002468 -0.000100255 0.000060816 0.000076976 0.000101593 0.000046141 -0.000083813 0.000034898 0.000001654 0.000009024 0.000021704 -0.000046734 0.000001517 -0.000007721 -0.000000584 -0.000007145 -0.000036926 -0.000063233 0.000005188 0.000005277 -0.000005350 -0.000009080 -0.000006781 -0.000007622 0.000007390 0.000015834 0.000003542 0.000002334 0.000013891 0.000010642 0.000005980 -0.000015076 0.000003644 -0.000001991 -0.000011400 0.000009238 -0.000006778 0.000006488 -0.000009098 0.000000823 0.000003210 0.000000651 -0.000005930 0.000004043 -0.000002676 -0.000001159 0.000007900 0.000004051 0.000004403 -0.000002385 -0.000007680 -0.000007643 -0.000008677 -0.000005161 0.000001451 -0.000000045 0.000001364 -0.000004571 -0.000008608 0.000010916 0.000008102 0.000000068 0.000003713 -0.000001507 -0.000002839 0.000008740 0.000003152 0.000007908 0.000002359 -0.000001122 0.000011080 -0.000009931 -0.000000296 0.000004071 0.000002445 0.000007641 0.000002375 0.000005185 -0.000004866 0.000001578 0.000002337 0.000004639 -0.000000524 0.000010186 -0.000005904 264.23729999999983 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237374 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H22N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23729999999983 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23415.inp" -scrdir="/scratch/" chk=000237374-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 000237374 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 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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| 0.000122 0.000032 0.063119 0.027500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.018334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.0474832328 230 520 230 77 77 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 0 264.23729999999983 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644223 0.000000 1.631438 5.851975 0.000000 1.631261 5.977512 2.847349 0.000000 5.851797 1.631440 6.204912 5.735770 0.000000 5.977610 1.631259 5.736057 6.573689 2.847341 0.000000 1.898033 7.104661 2.870633 2.892160 7.473620 7.466622 0.000000 7.104672 1.898049 7.473808 7.466527 2.870722 2.892145 8.315706 0.000000 2.830584 2.830595 3.308173 3.400886 3.308035 3.400973 4.305530 4.305553 0.000000 1.932146 4.215982 2.876119 2.884525 4.735397 4.758002 2.922004 5.406956 1.532908 0.000000 4.215978 1.932148 4.735511 4.757952 2.876090 2.884515 5.406936 2.922026 1.532914 2.489235 0.000000 2.841433 8.138093 3.041140 3.920806 8.590784 8.250607 1.505534 9.430434 5.366448 4.102553 6.533439 0.000000 8.138249 2.841602 8.591120 8.250672 3.041498 3.920887 9.430552 1.505562 5.366620 6.533604 4.102727 10.620032 0.000000 3.416098 8.984335 3.440042 4.011464 9.223179 9.080556 2.551485 10.433959 6.191961 5.103424 7.525481 1.544457 11.533560 0.000000 4.168139 9.156936 4.487649 5.218143 9.732696 9.305065 2.437743 10.253625 6.456204 5.049333 7.421312 1.545155 11.492364 2.571552 0.000000 8.985546 3.417174 9.224602 9.081821 3.441789 4.012311 10.434987 2.551638 6.193108 7.526495 5.104301 11.534460 1.544478 12.363903 12.509650 0.000000 9.156220 4.167985 9.732348 9.304170 4.487539 5.218265 10.252775 2.437631 6.455642 7.420602 5.048787 11.491498 1.545120 12.508005 12.214029 2.571470 0.000000 3.016830 2.966806 2.902606 3.805367 3.595799 2.971923 4.587917 4.623178 1.106042 2.173085 2.178397 5.385033 5.750029 6.149921 6.560012 6.354563 6.942913 0.000000 2.966790 3.016851 3.595980 2.971801 2.902454 3.805497 4.623116 4.587909 1.106044 2.178395 2.173100 5.749844 5.385196 6.353387 6.943258 6.151270 6.559366 1.791869 0.000000 2.432544 4.614876 3.001432 3.743189 5.431868 4.913389 2.913492 5.652812 2.225858 1.100947 2.856627 3.863152 6.931058 5.093411 4.614756 7.923461 7.727817 2.528683 3.123510 0.000000 2.435674 4.621486 3.748066 2.952889 4.984841 5.452106 3.008035 5.570423 2.226325 1.101793 2.804972 4.407985 6.578832 5.403076 5.175669 7.723713 7.316992 3.123593 2.571290 1.818354 0.000000 4.614877 2.432549 5.431980 4.913380 3.001492 3.743169 5.652760 2.913448 2.225866 2.856630 1.100948 6.930886 3.863301 7.922613 7.728420 5.094212 4.613925 3.123514 2.528708 3.355283 2.733831 0.000000 4.621498 2.435654 4.984920 5.452084 3.748036 2.952791 5.570454 3.008098 2.226337 2.804990 1.101791 6.578702 4.408148 7.722770 7.317910 5.403650 5.175270 2.571290 3.123609 2.733850 3.205548 1.818351 0.000000 2.857503 7.722829 2.522720 4.218011 8.307000 7.637007 2.099871 9.055405 5.068618 3.960962 6.225171 1.105835 10.311981 2.172072 2.176667 11.136956 11.232137 4.885988 5.580657 3.555454 4.516141 6.780067 6.169970 0.000000 7.723035 2.857397 8.307246 7.637091 2.522578 4.217705 9.055714 2.099956 5.068795 6.225521 3.961299 10.312121 1.105832 11.136150 11.233130 2.172135 2.176574 5.580691 4.886074 6.780461 6.170430 3.556005 4.516533 10.096027 0.000000 2.356367 7.585477 3.573710 2.728738 7.772898 8.107970 1.043034 8.772682 4.799446 3.457003 5.893964 2.116568 9.780023 2.675068 2.838238 10.829153 10.574318 5.223081 4.918539 3.677879 3.266033 5.981867 6.186399 2.970231 9.303128 0.000000 7.585528 2.356486 7.773153 8.107932 3.573922 2.728849 8.772694 1.043039 4.799514 5.893975 3.457000 9.779918 2.116568 10.828113 10.575246 2.674936 2.838464 4.918686 5.223154 5.981879 6.186327 3.677771 3.266002 9.302812 2.970216 9.324327 0.000000 3.027270 8.483547 2.844053 3.449206 8.607135 8.541031 2.839100 10.053149 5.755291 4.888200 7.190074 2.196117 11.093126 1.104073 3.529722 11.826154 12.165683 5.631399 5.797750 5.035127 5.296234 7.641803 7.492088 2.499766 10.665850 2.979946 10.457261 0.000000 4.374519 9.813037 4.096624 5.057706 10.120950 9.772353 3.498686 11.279604 7.067408 6.012115 8.393429 2.189624 12.427354 1.104950 2.817097 13.212811 13.415831 6.910232 7.289923 5.879485 6.388315 8.860306 8.511825 2.533465 12.078415 3.711829 11.607592 1.785356 0.000000 3.875570 9.518591 4.258808 4.119610 9.643423 9.773175 2.826627 10.917388 6.696328 5.541096 8.000957 2.198507 11.947498 1.107335 2.846653 12.846442 12.872928 6.805989 6.749955 5.643884 5.636206 8.263736 8.271121 3.100257 11.473052 2.529698 11.392226 1.797914 1.788253 0.000000 4.981453 9.956625 5.004351 6.067583 10.579544 9.964305 3.409039 11.093989 7.288264 5.952227 8.283243 2.180507 12.373296 2.815183 1.105127 13.334581 13.123673 7.265021 7.803959 5.447606 6.184864 8.671591 8.123437 2.517929 12.155621 3.833541 11.350273 3.815479 2.609276 3.197939 0.000000 4.591513 9.708080 5.182010 5.357537 10.170579 10.007425 2.737022 10.760552 6.969908 5.509649 7.920540 2.201796 11.929027 2.838760 1.106046 13.013741 12.600325 7.209060 7.347784 5.217950 5.433088 8.093697 7.900262 3.105297 11.594016 2.725823 11.163850 3.858490 3.174795 2.666318 1.787674 0.000000 4.331227 8.783545 4.712474 5.535286 9.501694 8.940375 2.645994 9.723124 6.219342 4.778749 6.992968 2.194397 11.008452 3.527810 1.102806 12.074602 11.633788 6.365252 6.838989 4.169419 4.875426 7.280871 6.758693 2.515905 10.823105 3.202427 10.001392 4.368938 3.827528 3.853436 1.795473 1.791515 0.000000 8.485531 3.028775 8.609231 8.543127 2.846484 3.450181 10.054976 2.839366 5.757132 7.191826 4.889683 11.094774 2.196107 11.826829 12.168038 1.104061 3.529630 5.799514 5.633529 7.643313 7.493837 5.036609 5.297288 10.667421 2.499797 10.459128 2.979758 11.216181 12.653279 12.339235 12.960344 12.699545 11.812098 0.000000 9.814291 4.375519 10.122427 9.773693 4.098380 5.058529 11.280652 3.498815 7.068556 8.394452 6.012968 12.428287 2.189659 13.212888 13.417441 1.104951 2.816974 7.291101 6.911608 8.861154 8.512783 5.880274 6.388867 12.079274 2.533556 11.608659 3.711732 12.652730 14.091877 13.645694 14.270841 13.873555 13.002697 1.785328 0.000000 9.519720 3.876740 9.644890 9.774367 4.260594 4.120835 10.918230 2.826720 6.697410 8.001787 5.541803 11.948258 2.198544 12.846347 12.874441 1.107340 2.846640 6.751207 6.807303 8.264378 8.271778 5.644376 5.636569 11.473722 3.100319 11.393065 2.529567 12.338484 13.645541 13.392438 13.654274 13.441507 12.381201 1.797922 1.788253 0.000000 9.955990 4.981355 10.579272 9.963493 5.004333 6.067715 11.093207 3.408935 7.287792 8.282629 5.951788 12.372493 2.180439 13.333005 13.123672 2.815026 1.105121 7.803678 7.264469 8.671072 8.122631 5.446928 6.184546 12.154723 2.517781 11.349409 3.833692 12.958090 14.269290 13.652802 14.057395 13.464877 12.575145 3.815272 2.609057 3.197889 0.000000 9.707397 4.591582 10.170368 10.006602 5.182220 5.358015 10.759604 2.736897 6.969420 7.919758 5.509058 11.928097 2.201768 13.012086 12.600253 2.838661 1.106048 7.347618 7.208560 8.092966 7.899169 5.216955 5.432543 11.592961 3.105229 11.162814 2.726117 12.697203 13.871947 13.439983 13.464832 13.049524 11.959598 3.858415 3.174628 2.666277 1.787680 0.000000 8.782111 4.330618 9.500660 8.938659 4.711677 5.535064 9.721619 2.645847 6.218139 6.991640 4.777697 11.006973 2.194368 12.072383 11.633233 3.527757 1.102811 6.838055 6.363839 7.279785 6.757115 4.167989 4.874741 10.821487 2.515797 9.999777 3.202744 11.809148 13.000553 12.379131 12.574613 11.959142 11.019574 4.368881 3.827429 3.853436 1.795476 1.791534 0.000000 C9H22N2O4S2 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 0 264.23729999999983 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,8,3,4,5,6,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:39SSO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s8;s12;s12;s13;s13;s9;s9;s10;s10;s11;s11;s12;s13;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0280758 0.1057016 0.1037707 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= 11935 NPrTT= 57712 LenC2= 9272 LenP2D= 27543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.18D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1560.15623144878 -1560.41725384899 -0.261022400212 -1559.24743300660 1.169820842395 -1560.24181432965 -0.994381323051 -1561.13811890354 -0.896304573887 -1561.18843021189 -0.050311308353 -1561.21773195435 -0.029301742467 -1561.23351697957 -0.015785025219 -1561.23615051170 -0.002633532128 -1561.23615856083 -0.000008049126 -1561.23616553387 -0.000006973040 -1561.23593684718 0.000228686689 -1561.23593474821 0.000002098972 -1561.23593739161 -0.000002643399 -1561.23593725629 0.000000135312 -1561.23593746274 -0.000000206449 -1561.23593746907 -0.000000006328 -1561.23593746931 -0.000000000236 -1561.23593746937 -0.000000000063 -1561.23593746940 -0.000000000027 -1561.23593746940 -0.000000000003 -1561.23593747 21 1.555429628772e+03 -6.767594431718e+03 2.105881382244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037541. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.67D+02 8.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.40D+02 4.04D+00. 117 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.41D-01 2.13D-01. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.94D-04 1.17D-03. 65 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.28D-08 1.14D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.11D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.06D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.781 0.004 157.000 -8.837 -0.003 155.958 364.319 0.016 345.461 -25.207 -0.021 403.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2234.400S 2018-01-10T04:36:28.000+01:00 -88.29914 -88.29914 -18.77142 -18.77142 -18.77020 -18.77019 -14.04230 -14.04230 -9.97036 -9.97035 -9.95445 -9.95445 -9.94248 -9.90247 -9.90246 -9.89456 -9.89454 -7.89068 -7.89066 -5.91057 -5.91057 -5.90910 -5.90909 -5.90749 -5.90749 -0.97730 -0.97703 -0.88399 -0.88397 -0.84110 -0.84109 -0.77785 -0.72262 -0.70722 -0.69217 -0.63552 -0.63234 -0.63202 -0.58665 -0.56425 -0.54640 -0.54599 -0.47977 -0.47887 -0.47335 -0.44833 -0.43896 -0.43406 -0.42641 -0.42051 -0.40947 -0.40224 -0.39741 -0.39154 -0.38447 -0.38119 -0.37207 -0.36684 -0.35400 -0.35398 -0.35036 -0.34904 -0.33873 -0.31902 -0.31888 -0.31247 -0.31239 -0.27148 -0.27131 -0.25418 -0.24858 -0.24770 -0.24314 -0.24266 -0.24186 -0.22904 -0.22822 -0.10577 -0.09054 -0.05102 -0.03785 -0.03298 -0.00429 0.00699 0.00936 0.05175 0.05447 0.07391 0.08334 0.09240 0.09575 0.10100 0.10629 0.10967 0.11116 0.11303 0.12341 0.12854 0.13102 0.14385 0.14836 0.15505 0.16118 0.16167 0.16479 0.16909 0.17296 0.17444 0.18325 0.18327 0.18821 0.18894 0.20729 0.20750 0.21154 0.22119 0.25910 0.26436 0.26484 0.26706 0.26766 0.27449 0.27538 0.27875 0.29050 0.29343 0.32224 0.32250 0.32366 0.33331 0.33714 0.34330 0.35725 0.36235 0.37258 0.38154 0.39100 0.39834 0.42945 0.44898 0.45392 0.45844 0.49371 0.52053 0.53179 0.54394 0.55581 0.57582 0.58033 0.60730 0.61449 0.62337 0.62521 0.65635 0.66191 0.69605 0.71033 0.73980 0.74218 0.75965 0.76197 0.78393 0.80710 0.81131 0.81712 0.82040 0.83350 0.84918 0.85467 0.86283 0.86951 0.90929 0.91356 0.94504 0.94633 0.96247 0.97284 0.97914 0.98777 1.01023 1.03914 1.04238 1.04658 1.04778 1.06439 1.07979 1.08274 1.09214 1.11208 1.11705 1.12048 1.12617 1.14336 1.21899 1.22916 1.23775 1.24260 1.29004 1.30624 1.32271 1.38371 1.39564 1.40065 1.54526 1.55944 5.07898 5.08251 5.08545 5.09939 5.16700 5.21073 7.27639 7.34505 22.46016 22.48171 22.48219 22.55135 22.61570 22.61839 22.62145 22.62561 22.62597 31.43117 31.43379 41.40784 41.42097 41.42851 41.43156 191.50197 191.58153 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 N N 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 H H 0.971060 0.971107 -0.544367 -0.542867 -0.544373 -0.542873 -0.495518 -0.495557 -0.269716 -0.573064 -0.573092 -0.092653 -0.092678 -0.663447 -0.654583 -0.663450 -0.654511 0.271966 0.271974 0.279261 0.273244 0.279264 0.273244 0.264734 0.264765 0.300339 0.300352 0.257073 0.219750 0.200874 0.218735 0.206880 0.237439 0.257025 0.219763 0.200880 0.218712 0.206875 0.237432 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 S S O O O O N N C C C C C C C C C 0.971060 0.971107 -0.544367 -0.542867 -0.544373 -0.542873 -0.195179 -0.195206 0.274224 -0.020560 -0.020584 0.172081 0.172087 0.014250 0.008471 0.014219 0.008509 0.00000 -2.32022340e-04 -2.97662888e+00 -1.21250188e-03 2.71780845e+02 3.99910545e-03 1.56999626e+02 -8.83684512e+00 -2.60664102e-03 1.55958151e+02 -7.6497 -1.3561 -0.0012 0.0009 0.0013 5.7924 9.4119 13.8609 21.1050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0603 13.8065 21.1003 31.8988 39.0514 49.4230 56.6075 75.4846 88.0955 107.6494 117.8959 147.5024 155.1542 203.3584 203.4879 210.1538 212.4280 225.1928 230.5955 231.5009 243.7465 253.5816 272.3950 280.1151 280.4797 336.3999 356.8936 368.7154 378.0942 429.4258 430.0577 477.0675 479.1171 514.6545 518.3884 562.8192 642.4888 779.1420 799.3382 800.7235 808.3124 814.9505 815.3692 857.4867 858.0844 915.1613 919.3383 921.7865 924.9460 926.9049 938.6113 942.3116 943.2765 1034.2145 1034.2327 1059.2128 1092.7929 1120.5349 1125.5185 1137.9999 1139.6660 1160.0892 1160.7247 1221.5127 1243.9930 1269.6747 1271.1654 1271.5311 1293.6606 1296.4834 1297.2120 1350.0999 1377.4353 1377.4621 1379.2454 1379.2619 1397.5951 1397.6298 1408.5934 1414.4800 1457.8723 1457.8735 1461.2465 1461.2655 1477.7346 1477.7485 1482.6300 1482.6475 1485.9459 2975.5727 2975.5919 2984.3879 2984.4642 3007.9228 3025.6425 3025.6668 3052.7286 3056.0288 3070.9645 3070.9691 3073.4423 3082.6361 3082.6546 3090.0401 3090.0869 3101.6594 3101.6869 3143.3826 3147.6675 3314.2450 3314.3106 5.6764 3.9611 4.4374 3.0484 3.8485 3.4088 4.0143 4.8103 2.0417 4.5176 4.9875 4.4541 4.8876 1.0377 1.0381 4.9057 4.7884 4.8326 1.6644 1.6945 2.9101 2.1725 2.6967 2.8262 3.4221 8.0644 3.6253 4.0948 2.5535 2.4394 2.4802 4.5441 6.2554 3.7835 4.2154 7.7734 5.0671 1.1185 3.2005 3.2525 16.8231 1.8042 4.9148 1.5811 1.5194 2.6778 1.4378 1.3932 1.8610 1.9737 2.4865 1.3925 1.5610 1.6226 5.0472 3.1630 1.1527 1.7306 1.6460 2.2874 2.1731 1.8815 1.8782 1.1812 1.3150 1.2268 1.3120 1.3175 1.1071 1.4147 1.3883 1.3185 1.1714 1.1713 1.2066 1.2063 1.2003 1.2003 1.1219 1.0919 1.0494 1.0494 1.0488 1.0488 1.0520 1.0520 1.0455 1.0455 1.0832 1.0369 1.0369 1.0361 1.0361 1.0591 1.0845 1.0845 1.0561 1.0554 1.0992 1.0992 1.1052 1.0986 1.0986 1.1002 1.1002 1.1001 1.1001 1.1109 1.1101 1.0737 1.0737 0.0003 0.0004 0.0012 0.0018 0.0035 0.0049 0.0076 0.0161 0.0093 0.0308 0.0408 0.0571 0.0693 0.0253 0.0253 0.1277 0.1273 0.1444 0.0521 0.0535 0.1019 0.0823 0.1179 0.1307 0.1586 0.5377 0.2721 0.3280 0.2151 0.2650 0.2703 0.6093 0.8460 0.5904 0.6674 1.4508 1.2324 0.4000 1.2048 1.2287 6.4761 0.7060 1.9252 0.6849 0.6591 1.3214 0.7160 0.6975 0.9381 0.9991 1.2906 0.7285 0.8184 1.0226 3.1808 2.0908 0.8110 1.2803 1.2285 1.7453 1.6630 1.4919 1.4909 1.0384 1.1990 1.1652 1.2491 1.2550 1.0916 1.4010 1.3764 1.4160 1.3095 1.3094 1.3523 1.3521 1.3814 1.3814 1.3116 1.2872 1.3141 1.3141 1.3194 1.3194 1.3535 1.3535 1.3541 1.3541 1.4092 5.4092 5.4092 5.4368 5.4371 5.6460 5.8495 5.8496 5.7989 5.8074 6.1076 6.1076 6.1509 6.1509 6.1509 6.1894 6.1896 6.2353 6.2354 6.4675 6.4800 6.9486 6.9489 0.2674 0.1176 0.0429 0.0877 7.7220 0.1168 0.0252 0.1368 0.5903 1.6295 1.2076 2.0342 11.2628 0.1289 0.1406 16.9744 6.3323 2.5429 1.7421 0.2295 38.9281 0.0562 64.5799 8.8986 6.8807 9.8882 12.5789 8.1828 0.1927 3.1055 1.4971 47.6784 0.9491 51.5380 36.2467 97.7799 0.9078 2.7688 143.5880 8.1428 4.0382 24.0849 96.4842 111.4599 38.3181 51.2041 6.8480 10.3137 2.7093 7.8988 1.0462 6.0322 0.2993 23.0448 0.7368 3.5490 1.8340 57.3036 11.2041 88.3779 1.2481 53.8668 0.8008 0.8506 1.4292 1.0275 5.8779 5.0702 0.3376 18.4517 0.1078 40.0968 12.5457 13.5947 23.4130 27.3157 18.6356 1.8996 0.1115 10.8611 2.2860 3.4139 7.4805 9.5267 6.3867 0.2626 17.9502 30.1985 14.2783 26.9231 8.5866 46.0500 24.9269 0.0008 1.0520 1.3712 6.3700 4.1627 5.0300 3.6562 0.0818 17.7030 87.0782 28.1562 13.3606 44.4840 13.5587 0.0009 1.9954 17.3387 10.1511 16 16 8 8 8 8 7 7 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 1 1 -0.02 -0.05 0.08 0.02 -0.05 -0.08 -0.07 0.06 0.15 -0.01 -0.17 0.13 0.07 0.06 -0.15 0.01 -0.17 -0.14 0.02 -0.01 -0.05 -0.02 -0.01 0.05 0.00 -0.06 0.00 0.00 -0.06 0.02 0.00 -0.06 -0.02 -0.01 0.10 -0.05 0.01 0.10 0.05 -0.03 0.07 0.04 0.02 0.14 -0.18 0.03 0.07 -0.04 -0.02 0.14 0.18 0.02 -0.06 0.00 -0.02 -0.06 0.00 0.03 -0.04 0.02 -0.02 -0.07 0.01 -0.03 -0.04 -0.02 0.02 -0.07 -0.01 -0.04 0.17 -0.01 0.04 0.17 0.01 0.04 -0.08 -0.06 -0.04 -0.08 0.06 -0.05 0.05 0.14 -0.05 0.16 0.03 0.01 -0.01 0.00 0.00 0.22 -0.19 0.05 0.07 -0.22 0.03 0.16 -0.24 0.05 0.05 -0.14 0.05 0.16 -0.03 -0.01 -0.01 0.00 0.00 0.22 0.19 -0.05 0.07 0.23 -0.03 0.16 0.24 0.02 0.02 0.05 0.02 -0.02 0.05 -0.06 0.00 0.03 0.10 0.04 0.05 -0.06 0.01 0.03 0.10 -0.04 0.05 0.02 0.02 0.01 0.02 -0.02 0.01 0.01 0.00 0.11 0.01 0.01 0.16 0.01 -0.01 0.16 -0.05 -0.01 -0.09 -0.05 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