Gaussian 09 GINC-KIMIK2034 CBGUSER 000212295 EM64L-G09RevD.01 18-Nov-2017 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 308.2697999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8452.inp" -scrdir="/scratch/" chk=000212295.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 000212295 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 18 19 19 20 20 21 22 22 22 23 23 23 17 18 7 22 8 23 10 17 14 17 7 11 14 8 12 10 15 16 18 13 24 13 25 26 27 19 28 20 29 30 21 31 21 32 33 34 35 36 37 38 39 1.7779 1.7268 1.371 1.4516 1.387 1.4482 1.4141 1.3269 1.3072 1.3976 1.413 1.4103 1.472 1.425 1.3922 1.4711 1.4055 1.4054 1.375 1.3884 1.0947 1.404 1.0874 1.089 1.11 1.3969 1.0887 1.3967 1.0917 1.0759 1.3986 1.0886 1.3987 1.0887 1.0882 1.0952 1.0964 1.0952 1.0938 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 8 10 14 7 7 11 2 2 6 3 3 7 10 10 15 4 4 9 6 6 13 8 8 13 11 11 12 5 5 6 9 9 19 9 9 20 1 1 4 1 1 10 15 15 21 16 16 21 19 19 20 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 23 17 17 11 14 14 6 8 8 7 12 12 15 16 16 9 18 18 13 24 24 13 25 25 12 26 26 6 27 27 19 28 28 20 29 29 4 5 5 10 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 90.0334 118.8386 117.2815 111.5579 121.7183 119.0724 118.8716 122.056 113.4611 126.9825 119.5564 114.8208 124.9024 120.2768 119.9531 120.3561 119.6905 118.7133 114.8336 126.4528 120.765 118.6526 120.5825 119.7531 121.039 119.2079 120.5764 120.1243 119.2993 119.4488 125.2496 115.3015 119.9699 120.1366 119.8908 119.9762 119.6588 120.3639 112.9084 115.2464 131.8381 110.6658 121.7847 127.5455 120.2143 119.8121 119.9734 120.2177 119.7898 119.9924 119.9287 120.0318 120.0393 109.9907 101.549 109.9774 111.8308 111.2335 111.8532 110.4381 110.4396 101.56 112.0301 110.9542 110.9563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 22 22 7 7 7 23 23 8 8 8 17 17 10 10 17 17 14 14 11 11 14 14 7 7 14 14 7 7 11 11 2 2 6 6 3 3 7 7 15 15 16 16 10 10 16 16 10 10 15 15 4 4 9 9 6 6 24 24 8 8 25 25 9 9 28 28 9 9 29 29 15 15 31 31 16 16 32 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 18 18 7 7 22 22 22 8 8 23 23 23 10 10 17 17 14 14 17 17 7 7 7 7 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 10 30 6 8 34 35 36 7 12 37 38 39 9 18 1 5 6 27 1 4 2 8 2 8 13 24 13 24 5 27 5 27 3 12 3 12 13 25 13 25 4 18 4 18 19 28 19 28 20 29 20 29 1 30 1 30 12 26 12 26 11 26 11 26 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -0.2087 -179.3558 0.0422 179.3635 179.7921 -0.2214 -61.2717 -179.8412 61.5693 179.8282 -0.1917 62.2964 -62.1802 -179.9434 179.9056 -0.285 0.3099 179.2744 -179.7457 0.4163 -174.349 6.7055 -179.9996 0.0128 0.0379 -179.9497 -0.0143 179.9714 179.947 -0.0673 -178.5844 1.2693 1.4541 -178.6921 -0.0089 -179.99 179.9769 -0.0043 -179.9823 0.0133 -0.0032 179.9924 -148.0055 32.2095 32.195 -147.59 -179.2753 1.3152 0.5255 -178.8839 179.2187 -1.1626 -0.5813 179.0373 0.1233 -179.149 179.9155 0.6431 0.0069 -179.9952 -179.9785 0.0194 0.0019 -179.9959 -179.9938 0.0084 -0.1086 -179.9738 179.3023 -0.5629 0.2205 -179.8846 -179.3955 0.4995 -0.2548 179.916 179.6102 -0.219 0.1987 -179.9722 -179.6961 0.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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= 15225 NPrTT= 77558 LenC2= 11865 LenP2D= 36586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00192 0.00361 0.00581 0.01032 0.01170 0.01698 0.01757 0.01801 0.01823 0.01899 0.01954 0.02008 0.02036 0.02074 0.02078 0.02093 0.02099 0.02110 0.02114 0.02117 0.02120 0.02123 0.02131 0.02132 0.02184 0.02190 0.02551 0.02838 0.03423 0.04764 0.05545 0.09978 0.10123 0.10617 0.10827 0.13025 0.14112 0.15813 0.15938 0.16000 0.16001 0.16002 0.16009 0.16016 0.16030 0.16067 0.16105 0.16112 0.16199 0.16229 0.16342 0.16615 0.21995 0.22095 0.22119 0.22288 0.23090 0.23653 0.24167 0.24404 0.24814 0.24961 0.25003 0.25213 0.25552 0.26717 0.27807 0.29614 0.31137 0.31554 0.32717 0.33934 0.34089 0.34157 0.34271 0.34295 0.34377 0.34440 0.34642 0.34931 0.34968 0.34994 0.35023 0.35052 0.35315 0.35810 0.36452 0.37317 0.37590 0.38755 0.39177 0.41540 0.41899 0.41925 0.42600 0.43388 0.44646 0.45167 0.45629 0.45911 0.46210 0.46602 0.46778 0.47736 0.49251 0.49824 0.57258 0.60533 0.65345 0.79050 RFO step: Lambda=-1.78460657D-08. 1 2 3 0.00200955 0.00000138 0.00000000 0.00000063 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.50529 3.36345 2.64504 2.79658 2.65734 2.76969 2.64863 2.51554 2.50173 2.61062 2.70150 2.69553 2.76332 2.70403 2.66950 2.79817 2.68673 2.68664 2.64484 2.64649 2.06646 2.68032 2.06740 2.06888 2.08158 2.66419 2.07096 2.66545 2.06768 2.05495 2.67438 2.07087 2.67287 2.07092 2.07047 2.09124 2.07937 2.08009 2.09169 2.09235 2.07834 1.52130 2.07963 2.05122 1.97765 2.10056 2.08909 2.08506 2.10903 2.04343 2.15251 2.08428 2.02813 2.16263 2.09216 2.12722 2.08572 2.07025 2.08499 1.99610 2.20210 2.10008 2.05221 2.13087 2.10034 2.09831 2.08439 2.10012 2.10048 2.08256 2.10716 2.12854 2.04749 2.10602 2.09936 2.07781 2.10547 2.06434 2.11337 1.97330 2.03276 2.27712 1.95642 2.08878 2.23798 2.10015 2.08872 2.09431 2.10051 2.08854 2.09414 2.08397 2.09841 2.10081 1.92238 1.82443 1.93509 1.91868 1.92355 1.93765 1.93931 1.94436 1.83277 1.91564 1.91530 1.91484 0.00361 3.14027 -0.00314 3.13955 2.31543 -0.90954 -0.99322 -3.05354 1.14055 -3.07346 0.04332 1.03573 -1.10620 3.10532 -3.14101 0.00064 -0.00311 -3.13890 3.12315 -0.02030 3.08934 -0.05822 3.07002 0.00840 -0.07421 -3.13584 0.01085 -3.13731 -3.12806 0.00696 3.13991 0.00009 -0.00435 3.13901 0.03728 -3.08057 3.09364 -0.02421 -3.09490 0.02771 0.02103 -3.13955 3.13213 -0.00953 -0.00856 3.13297 -3.14134 -0.00096 -0.00064 3.13974 3.14151 0.00124 0.00079 -3.13948 0.00223 -3.14058 -3.13930 0.00108 -0.01433 3.13392 3.13413 -0.00081 -0.00169 3.13331 -3.12445 0.01056 0.00006 3.14119 -3.14034 0.00080 -0.00034 -3.14094 3.13989 -0.00071 0.00040 3.14124 -3.14074 0.00010 -0.00026 -3.14110 3.14034 -0.00050 -0.00001 -0.00002 0.00006 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00003 0.00009 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00008 -0.00006 0.00014 0.00008 -0.00004 0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00017 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00012 -0.00010 -0.00006 -0.00036 -0.00005 -0.00003 -0.00010 -0.00012 -0.00009 0.00016 0.00020 -0.00011 -0.00012 -0.00011 0.00005 0.00010 -0.00015 0.00011 -0.00066 -0.00048 -0.00211 -0.00238 0.00005 0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00022 0.00005 0.00020 0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00096 0.00090 0.00095 0.00089 0.00003 0.00013 0.00004 0.00014 -0.00003 -0.00005 -0.00004 -0.00006 -0.00001 0.00032 0.00005 0.00038 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00002 -0.00010 -0.00008 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00005 0.00003 3.50522 3.36339 2.64519 2.79666 2.65731 2.76974 2.64864 2.51555 2.50175 2.61064 2.70151 2.69555 2.76332 2.70401 2.66952 2.79816 2.68674 2.68665 2.64487 2.64649 2.06646 2.68031 2.06740 2.06888 2.08157 2.66420 2.07096 2.66545 2.06768 2.05495 2.67439 2.07087 2.67287 2.07092 2.07048 2.09123 2.07937 2.08009 2.09168 2.09234 2.07834 1.52131 2.07946 2.05121 1.97763 2.10055 2.08906 2.08511 2.10901 2.04339 2.15249 2.08434 2.02816 2.16265 2.09211 2.12722 2.08572 2.07024 2.08502 1.99608 2.20209 2.10007 2.05221 2.13089 2.10036 2.09831 2.08436 2.10014 2.10049 2.08254 2.10712 2.12853 2.04753 2.10602 2.09937 2.07780 2.10548 2.06433 2.11337 1.97332 2.03273 2.27712 1.95643 2.08884 2.23792 2.10016 2.08872 2.09430 2.10051 2.08853 2.09415 2.08396 2.09840 2.10082 1.92238 1.82442 1.93506 1.91870 1.92357 1.93764 1.93929 1.94434 1.83274 1.91567 1.91532 1.91486 0.00373 3.14016 -0.00320 3.13919 2.31538 -0.90956 -0.99333 -3.05366 1.14046 -3.07330 0.04352 1.03563 -1.10632 3.10521 -3.14096 0.00074 -0.00326 -3.13878 3.12248 -0.02078 3.08723 -0.06060 3.07007 0.00843 -0.07418 -3.13583 0.01083 -3.13730 -3.12806 0.00699 3.14013 0.00013 -0.00416 3.13903 0.03726 -3.08062 3.09364 -0.02424 -3.09491 0.02772 0.02105 -3.13950 3.13309 -0.00863 -0.00761 3.13386 -3.14131 -0.00083 -0.00060 3.13987 3.14148 0.00118 0.00075 -3.13955 0.00223 -3.14025 -3.13925 0.00146 -0.01432 3.13391 3.13411 -0.00084 -0.00171 3.13331 -3.12449 0.01053 0.00005 3.14121 -3.14044 0.00072 -0.00035 -3.14096 3.13991 -0.00070 0.00036 3.14122 -3.14080 0.00006 -0.00022 -3.14107 3.14039 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000007 0.008556 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.100354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 18 19 19 20 20 21 22 22 22 23 23 23 17 18 7 22 8 23 10 17 14 17 7 11 14 8 12 10 15 16 18 13 24 13 25 26 27 19 28 20 29 30 21 31 21 32 33 34 35 36 37 38 39 1.8549 1.7799 1.3997 1.4799 1.4062 1.4657 1.4016 1.3312 1.3239 1.3815 1.4296 1.4264 1.4623 1.4309 1.4126 1.4807 1.4218 1.4217 1.3996 1.4005 1.0935 1.4184 1.094 1.0948 1.1015 1.4098 1.0959 1.4105 1.0942 1.0874 1.4152 1.0959 1.4144 1.0959 1.0956 1.1066 1.1004 1.1007 1.1069 1.1072 1.0998 -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 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 17 7 8 10 14 7 7 11 2 2 6 3 3 7 10 10 15 4 4 9 6 6 13 8 8 13 11 11 12 5 5 6 9 9 19 9 9 20 1 1 4 1 1 10 15 15 21 16 16 21 19 19 20 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 23 17 17 11 14 14 6 8 8 7 12 12 15 16 16 9 18 18 13 24 24 13 25 25 12 26 26 6 27 27 19 28 28 20 29 29 4 5 5 10 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 87.164 119.1538 117.5263 113.3112 120.3531 119.6958 119.4654 120.8387 117.0798 123.3295 119.4206 116.2032 123.9098 119.8719 121.8808 119.5028 118.6164 119.4609 114.3678 126.1712 120.3259 117.5831 122.0899 120.3406 120.224 119.4266 120.3283 120.3489 119.3218 120.7311 121.9563 117.3125 120.6661 120.2843 119.0495 120.6348 118.2782 121.087 113.0616 116.4684 130.4692 112.0949 119.6785 128.2266 120.3299 119.6748 119.9953 120.3503 119.6645 119.9852 119.4025 120.2302 120.3673 110.144 104.5319 110.8723 109.9322 110.2111 111.0194 111.1144 111.4038 105.01 109.7582 109.7387 109.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 22 22 7 7 7 23 23 8 8 8 17 17 10 10 17 17 14 14 11 11 14 14 7 7 14 14 7 7 11 11 2 2 6 6 3 3 7 7 15 15 16 16 10 10 16 16 10 10 15 15 4 4 9 9 6 6 24 24 8 8 25 25 9 9 28 28 9 9 29 29 15 15 31 31 16 16 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 17 17 18 18 7 7 22 22 22 8 8 23 23 23 10 10 17 17 14 14 17 17 7 7 7 7 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 10 30 6 8 34 35 36 7 12 37 38 39 9 18 1 5 6 27 1 4 2 8 2 8 13 24 13 24 5 27 5 27 3 12 3 12 13 25 13 25 4 18 4 18 19 28 19 28 20 29 20 29 1 30 1 30 12 26 12 26 11 26 11 26 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 0.2068 179.924 -0.1801 179.8829 132.6644 -52.1127 -56.9076 -174.9551 65.3487 -176.0964 2.4823 59.3431 -63.3805 177.922 -179.9668 0.0364 -0.1783 -179.8455 178.9431 -1.1629 177.0063 -3.3358 175.8994 0.4813 -4.2522 -179.6702 0.6216 -179.7546 -179.2247 0.399 179.9038 0.0051 -0.2495 179.8518 2.1361 -176.5037 177.2527 -1.3871 -177.3244 1.5875 1.205 -179.8831 179.4577 -0.5459 -0.4905 179.5059 -179.9855 -0.055 -0.0368 179.8936 179.995 0.0708 0.0451 -179.8791 0.1279 -179.9418 -179.8686 0.0617 -0.8213 179.5601 179.5724 -0.0462 -0.097 179.5255 -179.0176 0.6049 0.0032 179.9772 -179.9281 0.0459 -0.0197 -179.9629 179.9023 -0.0409 0.0229 179.9799 -179.9511 0.0059 -0.0146 -179.9716 179.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2697999999998 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548249 0.000000 8.711047 2.836640 0.000000 2.599649 4.994288 7.630170 0.000000 2.689621 3.976706 6.026254 2.487545 0.000000 5.067615 2.327794 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0.81410 0.74944 0.52677 0.92746 0.92746 0.77922 -0.00954 0.10641 0.24716 1.17443 0.81398 0.76890 0.56528 0.91925 0.94390 0.70580 0.02897 0.20974 0.19238 1.17435 0.81399 0.75213 0.54339 0.89659 0.91119 0.82260 0.07808 0.19688 0.20621 1.17436 0.81398 0.75389 0.54718 0.92585 0.88634 0.81187 0.16658 0.08767 0.21496 1.17438 0.81415 0.77434 0.50413 0.89752 0.84155 0.84130 0.10317 0.21173 0.25782 1.17427 0.81407 0.74540 0.69680 0.90605 0.92040 0.84146 0.21314 0.11330 0.30678 1.17438 0.81412 0.75519 0.50884 0.91321 0.89324 0.81634 0.15301 0.00883 0.19928 1.17438 0.81411 0.75537 0.51218 0.89778 0.91082 0.81363 -0.00744 0.16937 0.19400 1.17439 0.81414 0.75626 0.51207 0.91001 0.90144 0.80861 0.11363 0.10131 0.14986 1.17435 0.81418 0.75489 0.67281 0.94069 0.71923 0.98054 0.15525 0.08315 0.19981 1.17433 0.81426 0.75132 0.68143 0.68969 0.98383 0.97545 0.05458 0.22506 0.18534 0.51075 0.20972 0.51787 0.23514 0.51841 0.25174 0.50456 0.20274 0.51999 0.24039 0.51431 0.22126 0.51103 0.19975 0.51972 0.25135 0.51951 0.25048 0.51960 0.24894 0.51507 0.25020 0.51761 0.25927 0.51506 0.25029 0.51650 0.25493 0.51646 0.25484 0.51452 0.24478 4.0795 -2.2206 -0.0902 4.6456 -88.7621 -129.2629 -144.4641 -10.7915 3.6767 -2.3771 32.0676 -8.4332 -23.6344 -10.7915 3.6767 -2.3771 255.5046 -72.2362 -13.8705 27.2639 -62.3412 -28.1003 23.9625 -18.9006 1.9860 18.3299 -11785.0078 -2626.2325 -277.3423 46.7580 162.8615 272.1155 -18.3232 -174.1841 -14.3024 -2498.8231 -2568.5675 -517.6266 -54.0154 -75.3209 79.6758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.737062 0.000000 8.862494 2.822770 0.000000 2.673428 4.999168 7.598719 0.000000 2.762879 4.111017 6.100851 2.463257 0.000000 5.171037 2.413430 3.723687 4.378933 2.422677 0.000000 6.468090 1.399697 2.408712 5.258816 3.708612 1.429575 0.000000 7.639442 2.491506 1.406206 6.651123 4.891747 2.469992 1.430913 0.000000 4.092955 6.991947 9.752833 2.489676 4.933149 6.807961 7.528689 8.953444 0.000000 2.645895 6.369074 8.997863 1.401595 3.634413 5.742545 6.659593 8.048125 1.480726 0.000000 5.323375 3.722998 4.243012 5.227986 2.871318 1.426415 2.469560 2.839130 7.716369 6.488969 0.000000 7.721692 3.762802 2.487851 7.214832 5.108260 2.836955 2.461014 1.412639 9.637319 8.572349 2.445218 0.000000 6.678109 4.238537 3.768760 6.600458 4.271012 2.452191 2.841959 2.455917 9.083450 7.880982 1.400462 1.418363 0.000000 4.016133 2.787752 4.905442 2.917999 1.323859 1.462285 2.497705 3.805320 5.351499 4.288523 2.512254 4.299205 3.792796 0.000000 4.811247 8.411935 11.172722 3.798083 6.164836 8.167625 8.936161 10.357581 1.421759 2.537267 9.003238 11.003142 10.387126 6.706067 0.000000 5.113290 6.402987 9.218766 2.870286 5.257381 6.709766 7.172076 8.597682 1.421708 2.507438 7.814490 9.460591 9.111034 5.323457 2.445169 0.000000 1.854922 4.947424 7.251737 1.331166 1.381482 3.696738 4.844648 6.131823 3.656041 2.283227 4.252390 6.459627 5.652202 2.347226 4.820468 4.196771 0.000000 1.779862 7.259439 9.716331 2.354159 3.842277 6.203048 7.318386 8.631867 2.568595 1.399592 6.670061 8.949610 8.065460 4.831993 3.058673 3.826875 2.506381 0.000000 6.212219 9.189253 11.997669 4.949976 7.388864 9.235758 9.867669 11.298226 2.460422 3.826775 10.175391 12.052872 11.538422 7.787608 1.409828 2.821959 6.087138 4.467452 0.000000 6.449268 7.396640 10.204963 4.280683 6.651736 7.977213 8.305753 9.712207 2.460572 3.807454 9.141814 10.664992 10.406024 6.635883 2.821596 1.410494 5.607085 5.024658 2.443134 0.000000 6.923594 8.748077 11.564854 5.151704 7.605588 9.159936 9.595408 11.014871 2.849632 4.330150 10.245122 11.907390 11.554905 7.765468 2.450625 2.450756 6.423894 5.291074 1.415223 1.414422 0.000000 7.841889 1.479887 2.892402 5.900291 5.290763 3.633311 2.483424 3.106715 7.647635 7.213143 4.855152 4.463047 5.182210 3.993114 9.050816 6.866674 6.021684 8.217602 9.683073 7.683045 9.078415 0.000000 10.090277 4.285615 1.465657 8.996360 7.342510 4.922972 3.747087 2.455726 11.195513 10.397288 5.129219 2.874982 4.291490 6.221675 12.613440 10.682502 8.562866 11.052556 13.456716 11.668209 13.029641 4.252203 0.000000 4.561217 4.573515 5.335099 4.974978 2.512982 2.162163 3.444330 3.932165 7.439876 6.102087 1.093522 3.450003 2.187289 2.697600 8.639174 7.735593 3.819484 6.068394 9.890773 9.113379 10.109779 5.747450 6.204722 0.000000 8.747761 4.662725 2.756939 8.308514 6.177400 3.930877 3.455462 2.179069 10.730301 9.664012 3.429908 1.094021 2.175633 5.393152 12.097083 10.536435 7.537587 10.019441 13.142958 11.724131 12.980251 5.189216 2.545100 4.350461 0.000000 7.080857 5.333188 4.656910 7.357797 4.937185 3.447379 3.936703 3.441446 9.846131 8.569067 2.170082 2.175138 1.094802 4.679601 11.100297 9.981701 6.296769 8.601139 12.306294 11.309046 12.409139 6.253908 4.931172 2.534626 2.492024 0.000000 4.456179 2.382846 4.963875 2.646499 2.123583 2.197681 2.684125 4.110359 4.845859 4.039164 3.484172 4.899639 4.648048 1.101527 6.253819 4.566014 2.617753 4.877814 7.199514 5.795815 7.012770 3.455038 6.380059 3.788115 5.977458 5.614705 0.000000 4.521318 9.030725 11.727078 4.164400 6.332661 8.514119 9.416761 10.814809 2.189495 2.773954 9.203599 11.340294 10.602558 7.061793 1.095905 3.444725 4.952053 2.752722 2.165423 3.917388 3.436295 9.765573 13.142465 8.716600 12.430465 11.229590 6.764594 0.000000 5.039986 5.328461 8.144929 2.473564 4.616461 5.792182 6.149467 7.567004 2.166194 2.689011 6.977766 8.485116 8.225175 4.469093 3.429465 1.094172 3.769974 4.088573 3.915996 2.186427 3.448500 5.776174 9.609919 7.012188 9.549440 9.142273 3.610826 4.341158 0.000000 2.503409 8.341364 10.801432 3.401119 4.882523 7.267496 8.401828 9.706607 2.966066 2.241621 7.670897 9.988288 9.057627 5.911801 2.930405 4.362011 3.575326 1.087433 4.292788 5.372413 5.352794 9.284176 12.132145 7.005405 11.049846 9.538375 5.960767 2.253590 4.835168 0.000000 6.904007 10.275872 13.081025 5.923297 8.325494 10.256560 10.930452 12.360337 3.449630 4.707076 11.147836 13.083483 12.523525 8.800760 2.172158 3.917805 6.989808 5.125916 1.095855 3.438065 2.180461 10.777530 14.538179 10.808049 14.175734 13.258670 8.254504 2.484501 5.011808 4.737720 0.000000 7.280380 7.259053 10.014769 4.908453 7.134321 8.164113 8.304873 9.668971 3.449783 4.679047 9.420709 10.727482 10.612467 6.920739 3.917469 2.172666 6.234441 5.973629 3.438150 1.095882 2.179654 7.372876 11.463318 9.514568 11.754844 11.571081 5.973353 5.013269 2.517878 6.403936 4.346736 0.000000 8.015417 9.565338 12.366995 6.219904 8.663554 10.133063 10.488924 11.895180 3.945280 5.425783 11.258766 12.842535 12.548460 8.764060 3.443358 3.444465 7.504618 6.367285 2.182811 2.183556 1.095648 9.795982 13.827604 11.160379 13.904701 13.425868 7.961889 4.338396 4.357626 6.372060 2.514705 2.516016 0.000000 7.712046 2.131360 3.349091 5.853785 5.229224 3.702018 2.766398 3.376134 7.601063 7.140032 4.832102 4.570803 5.181502 4.024521 8.986098 6.873768 5.944338 8.104231 9.640214 7.711324 9.077024 1.106636 4.626929 5.663582 5.300192 6.207320 3.574715 9.673612 5.815047 9.156818 10.722246 7.444427 9.808123 0.000000 8.027206 2.053786 3.835045 5.819573 5.659796 4.350795 3.341533 4.111004 7.271327 7.040311 5.679812 5.485538 6.142905 4.401400 8.639955 6.332823 6.174503 8.171675 9.137590 6.998800 8.410931 1.100353 5.161106 6.495589 6.231491 7.229520 3.622851 9.441445 5.253676 9.207439 10.229735 6.576001 9.053023 1.807114 0.000000 8.767311 2.135987 2.242382 6.929439 6.128151 4.185893 2.832991 2.940685 8.718664 8.261839 5.241366 4.307862 5.286798 4.815531 10.123961 7.927524 6.970271 9.234299 10.747914 8.712447 10.115883 1.100736 3.429263 6.234309 4.835777 6.315438 4.400172 10.835676 6.834739 10.308845 11.843387 8.354076 10.807137 1.810506 1.814186 0.000000 10.176858 4.753206 2.131227 9.265767 7.482235 5.101116 4.081243 2.762194 11.521966 10.654935 5.127037 2.847995 4.178064 6.443566 12.926208 11.086998 8.741355 11.228527 13.819474 12.118581 13.455150 4.998951 1.106875 6.154637 2.354225 4.688413 6.701467 13.404116 10.035144 12.293838 14.888518 11.965449 14.281202 5.468770 5.872534 4.253676 0.000000 10.311570 4.838857 2.135075 9.353920 7.592238 5.189938 4.143496 2.795390 11.600805 10.751210 5.218494 2.874861 4.242067 6.541788 13.013638 11.138059 8.850413 11.347425 13.892676 12.155480 13.504857 4.709918 1.107223 6.257274 2.332268 4.745362 6.791968 13.508432 10.075032 12.419092 14.968235 11.980728 14.321622 4.837845 5.703061 3.950973 1.810999 0.000000 10.900108 4.697417 2.047603 9.606102 8.140488 5.749475 4.454495 3.330613 11.688662 11.000108 6.112607 3.947245 5.359349 6.948892 13.108974 11.059022 9.293918 11.751336 13.864963 11.947551 13.335701 4.403017 1.099810 7.199765 3.638948 6.028057 6.961109 13.706114 9.971164 12.836864 14.955764 11.645432 14.072596 4.862700 5.171534 3.408333 1.804724 1.804717 0.000000 0.4587577 0.0939233 0.0782557 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= 254 254 254 254 254 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 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= 15225 NPrTT= 77558 LenC2= 11914 LenP2D= 36673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1351.76234602618 -1351.74016054241 0.022185483771 -1351.99239264499 -0.252232102574 -1352.03239877119 -0.040006126204 -1352.12246960065 -0.090070829462 -1352.12747379090 -0.005004190246 -1352.12868404695 -0.001210256054 -1352.12885819124 -0.000174144287 -1352.12888720519 -0.000029013952 -1352.12879435849 0.000092846702 -1352.12879386480 0.000000493686 -1352.12879484531 -0.000000980504 -1352.12879500404 -0.000000158736 -1352.12879503550 -0.000000031459 -1352.12879503691 -0.000000001411 -1352.12879503724 -0.000000000323 -1352.12879503720 0.000000000033 -1352.12879504 17 1.347517451899e+03 -6.817300510984e+03 2.293743631069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60498875e+00 -8.73666480e-01 -3.54859793e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014180682 0.044075335 -0.000182479 -0.000476119 -0.003557741 -0.000412524 0.008591065 -0.001774305 0.000219766 -0.008310592 -0.008468180 0.001709874 -0.016215057 0.007058840 -0.000804298 -0.010072101 0.003585906 0.000269350 -0.002320618 0.012270563 0.001506991 -0.012079917 -0.005915624 -0.001257393 0.006646031 0.009750228 -0.000234759 0.011120708 -0.025936304 0.000831424 -0.006995756 0.013623586 0.001096888 0.007148664 0.003412645 0.000730475 0.003772849 0.009735404 0.001262630 0.013013652 -0.012156626 -0.000091891 -0.002993824 0.004401507 -0.001398091 0.008192173 -0.003904550 0.003876892 0.016597860 -0.008744097 0.001847815 -0.012608399 0.000584878 -0.002557424 -0.008401535 0.003476577 -0.004808559 0.002218356 -0.007761946 0.004544697 -0.008554408 -0.007375346 -0.000162304 -0.013258062 -0.013729226 -0.002225867 -0.004646785 -0.012280437 -0.001599966 -0.001446258 -0.001795752 -0.000289882 0.004417104 -0.000953050 0.000106575 0.001700374 0.003443953 0.000501150 -0.002936784 0.007481147 0.000218691 0.000172036 0.003909180 -0.002910077 0.002163385 0.001164535 0.000298124 -0.006125573 0.004614120 0.000542778 -0.004189795 0.000810764 -0.002676747 0.000419478 -0.004144725 0.002436657 -0.003895306 -0.003469161 -0.000198353 0.001457396 -0.005252675 -0.001458856 0.001037068 -0.007696816 -0.000866062 0.001373672 -0.005559762 0.000317681 0.006151922 0.003083196 0.005805679 0.006568461 0.004232736 -0.004374592 0.008583953 -0.000238777 0.000385988 0.044075335 0.007708805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1352.14665635315 -1352.14670814585 -0.000051792703 -1352.14667077271 0.000037373136 -1352.14666788126 0.000002891451 -1352.14667150075 -0.000003619487 -1352.14667158951 -0.000000088761 -1352.14667165679 -0.000000067275 -1352.14667166087 -0.000000004081 -1352.14667166133 -0.000000000466 -1352.14667166143 -0.000000000095 -1352.14667166145 -0.000000000020 -1352.14667166 11 1.346459100806e+03 -6.788381739850e+03 2.279881123577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119309 -18.806942 -18.790003 -14.005960 -14.004116 -9.985660 -9.976771 -9.974305 -9.963570 -9.948438 -9.946699 -9.942494 -9.931988 -9.922245 -9.919861 -9.918488 -9.912729 -9.905611 -9.905476 -9.905030 -9.904005 -9.902937 -9.898470 -7.720630 -5.741858 -5.737869 -5.732893 -0.985335 -0.960525 -0.902352 -0.846074 -0.783941 -0.774607 -0.731989 -0.713947 -0.696912 -0.696190 -0.671657 -0.656182 -0.645673 -0.624871 -0.602428 -0.561304 -0.552776 -0.543551 -0.533035 -0.515891 -0.495760 -0.473400 -0.469217 -0.458396 -0.454687 -0.431869 -0.426896 -0.419040 -0.416023 -0.406896 -0.405517 -0.392265 -0.391855 -0.385070 -0.383476 -0.378922 -0.370357 -0.364110 -0.353545 -0.338489 -0.334073 -0.332758 -0.329990 -0.312239 -0.305695 -0.304088 -0.296425 -0.288987 -0.283844 -0.257324 -0.254870 -0.242965 -0.230088 -0.223625 -0.216549 -0.213880 -0.195532 -0.186255 -0.107159 -0.063061 -0.035685 -0.034388 -0.024613 -0.006957 0.012933 0.018851 0.043597 0.049863 0.053724 0.079779 0.090934 0.099868 0.106763 0.113439 0.120020 0.126586 0.132351 0.136188 0.139555 0.141868 0.147563 0.156190 0.160643 0.162560 0.167069 0.171349 0.175090 0.180122 0.185523 0.196536 0.201528 0.211665 0.215784 0.221538 0.226750 0.234113 0.241383 0.245581 0.255714 0.256586 0.260240 0.264012 0.265639 0.272023 0.275430 0.283692 0.289084 0.295850 0.300788 0.308668 0.315915 0.317567 0.325337 0.330622 0.334480 0.339462 0.346085 0.347986 0.350832 0.355020 0.363183 0.365564 0.372126 0.374651 0.380312 0.388345 0.394018 0.396550 0.400817 0.402117 0.409489 0.410058 0.412813 0.415302 0.420025 0.435456 0.440902 0.444693 0.450599 0.456760 0.462972 0.473831 0.483023 0.484678 0.503148 0.503530 0.515965 0.524771 0.553438 0.561943 0.569364 0.587027 0.589337 0.598556 0.599797 0.609909 0.616274 0.622827 0.642104 0.650041 0.657992 0.667127 0.669685 0.671891 0.698766 0.700695 0.717660 0.731589 0.736254 0.768280 0.774515 0.789825 0.809183 0.825400 0.839852 0.864589 0.888130 0.899086 0.905987 0.911522 0.938070 0.943989 0.960476 0.965390 0.968625 0.975656 0.996222 1.005317 1.015151 1.021927 1.040256 1.045922 1.052987 1.062808 1.071762 1.090689 1.135634 1.138411 1.146117 1.167449 1.171908 1.188020 1.198516 1.212389 1.232678 1.240720 1.292072 1.307216 1.331737 1.363208 1.444824 1.464541 1.491987 1.501315 1.739282 1.778090 5.085974 5.111931 5.207372 7.442342 22.275466 22.323556 22.459183 22.490525 22.502142 22.515452 22.541248 22.560694 22.569064 22.596420 22.615820 22.636880 22.666245 22.688908 22.709793 22.716666 22.777591 22.781339 31.536700 31.546709 41.545731 41.551537 191.703904 121.095842 29.116535 29.117154 22.045294 22.045287 15.955214 15.955847 15.955215 15.958303 15.954932 15.954237 15.958526 15.953644 15.953114 15.954569 15.954228 15.955347 15.954562 15.954154 15.955716 15.956164 15.955817 15.954403 18.392346 17.455501 17.460202 17.469703 2.487878 2.592063 1.865054 1.939426 1.592074 1.515081 2.182531 1.670941 1.683229 1.705184 1.614489 1.680758 1.746456 1.700002 1.713460 1.583275 1.611945 1.586505 1.660917 1.589074 1.580252 1.386699 1.306787 1.379532 1.638681 1.418191 1.180956 1.412780 1.433291 1.287562 1.287744 1.367829 1.401396 1.211940 1.304011 1.393277 1.271171 1.530056 1.103797 1.512607 1.559923 1.264335 1.539096 1.261104 1.943959 1.530519 1.413664 1.959763 1.425954 1.566463 1.749639 1.718310 1.952855 1.151775 1.566856 1.828324 1.786410 1.489846 1.652230 1.497786 1.614297 1.405301 1.712436 2.123431 1.762096 1.962542 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74110 1.22726 0.97888 1.00634 1.09781 0.85187 1.79139 1.79810 1.80505 0.21123 0.21006 0.20992 0.61725 0.70461 0.78162 0.30213 0.52900 0.83191 1.13230 0.85945 0.93938 0.90777 1.24176 0.98834 1.20481 0.42359 0.17493 0.42004 1.13232 0.85938 0.94229 0.90633 1.01092 1.11188 1.30941 0.19853 0.34094 0.47912 1.15971 0.83033 0.88181 0.74276 0.93625 1.10904 0.89035 -0.02086 0.22689 0.29203 1.15964 0.83043 0.87806 0.71861 0.96059 1.13470 0.86378 -0.00053 0.16110 0.29011 1.17433 0.81385 0.75264 0.46398 0.90964 0.91201 0.79615 -0.11411 -0.23062 0.23151 1.17440 0.81381 0.76444 0.37565 0.88919 0.82327 0.82520 0.06775 -0.03519 0.20971 1.17441 0.81393 0.76981 0.32071 0.89720 0.81000 0.83683 -0.07511 -0.00826 0.21314 1.17436 0.81385 0.75581 0.45831 0.91052 0.91155 0.78035 -0.20668 -0.15190 0.21467 1.17440 0.81395 0.76935 0.33972 0.85400 0.91086 0.81214 -0.13445 -0.10048 0.21837 1.17437 0.81400 0.75290 0.56446 0.92752 0.93565 0.75066 0.07081 0.16536 0.22255 1.17433 0.81410 0.74880 0.53633 0.93859 0.90150 0.79045 0.14785 0.01475 0.27747 1.17438 0.81411 0.75076 0.54105 0.92486 0.92305 0.76646 0.00182 0.09808 0.24554 1.17443 0.81398 0.76928 0.56314 0.92739 0.93385 0.70472 0.03923 0.20170 0.19593 1.17437 0.81402 0.75068 0.55462 0.91344 0.93738 0.76426 0.04224 0.15522 0.24819 1.17439 0.81400 0.75363 0.55734 0.95767 0.90713 0.74482 0.17313 0.05492 0.23301 1.17445 0.81413 0.77109 0.52143 0.89430 0.82060 0.82943 0.11360 0.20232 0.25239 1.17436 0.81408 0.74100 0.73276 0.89091 0.89770 0.82668 0.20745 0.10695 0.31098 1.17441 0.81412 0.75439 0.52519 0.93706 0.91378 0.75432 0.15002 -0.03096 0.24771 1.17441 0.81413 0.75424 0.52940 0.91432 0.93891 0.75141 -0.04338 0.14829 0.24958 1.17442 0.81416 0.75610 0.52594 0.92444 0.92318 0.75282 0.05801 0.06487 0.24691 1.17438 0.81431 0.74959 0.68995 0.98693 0.76464 0.87405 0.20170 0.10625 0.15377 1.17435 0.81430 0.74850 0.68859 0.68641 0.98104 0.96560 0.05618 0.23287 0.18642 0.51013 0.20663 0.51525 0.24140 0.51537 0.25564 0.50830 0.20255 0.51821 0.26773 0.51213 0.21595 0.50805 0.22846 0.51632 0.25906 0.51623 0.25856 0.51598 0.25599 0.51241 0.27134 0.51390 0.25289 0.50880 0.22777 0.51101 0.25969 0.51163 0.26552 0.51283 0.24208 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.304462 -0.292373 -0.291123 -0.048300 0.003502 0.290621 0.091770 0.247337 0.339152 0.342119 -0.378274 -0.344172 -0.240113 -0.323662 -0.354432 -0.370037 -0.393747 -0.702860 -0.240055 -0.231312 -0.240861 -0.515576 -0.534268 0.283241 0.243346 0.228982 0.289147 0.214068 0.271916 0.263495 0.224623 0.225218 0.228027 0.216254 0.233211 0.263429 0.229308 0.222848 0.245089 0.00000 1.52185186e+00 -8.02451487e-01 -3.55567520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8682 -2.0396 -0.9038 4.4654 -87.5762 -128.7782 -148.6755 -9.0078 -0.2294 2.0951 34.1004 -7.1015 -26.9988 -9.0078 -0.2294 2.0951 238.8043 -90.0190 -16.9366 17.9246 -45.6207 4.0013 36.3865 -18.2418 -12.6217 3.5749 -11021.7408 -2849.1838 -214.2076 -60.6519 -55.0993 303.5693 35.9049 -229.9343 36.3150 -2466.8680 -2607.1723 -575.1805 -19.1122 -81.5174 72.7389 0 -1352.1466717 5.748E-9 1.39E-5 25.3527968,-5.2798191,-20.0729777,-6.6970485,-0.1705827,1.5576696 C01 [X(C18H16N2O2S1)] 1.5218519 -0.8024515 -0.3555675 @ -0.000009203 -0.000017268 0.000010864 -0.000055675 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0.000001136 0.000003497 0.000000709 -0.000000352 0.000000712 0.000007682 -0.000001232 -0.000000198 0.000002249 0.000001696 0.000000754 -0.000003979 -0.000002731 0.000002890 0.000000192 -0.000000228 0.000000975 -0.000000444 -0.000000264 -0.000001361 -0.000004172 -0.000000470 0.000000931 -0.000001567 -0.000003056 -0.000004626 -0.000004030 -0.000004190 -0.000003080 -0.000003548 -0.000001857 -0.000001823 -0.000003488 308.2697999999998 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000212295 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2697999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20936.inp" -scrdir="/scratch/" chk=000212295-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 000212295 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000040 0.115336 0.027688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.249153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.8948376914 270 628 270 85 85 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 0 308.2697999999998 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.737062 0.000000 8.862494 2.822770 0.000000 2.673429 4.999168 7.598719 0.000000 2.762880 4.111017 6.100851 2.463258 0.000000 5.171037 2.413430 3.723687 4.378933 2.422676 0.000000 6.468090 1.399697 2.408711 5.258816 3.708611 1.429575 0.000000 7.639442 2.491506 1.406207 6.651122 4.891746 2.469992 1.430913 0.000000 4.092955 6.991947 9.752833 2.489677 4.933150 6.807962 7.528689 8.953444 0.000000 2.645895 6.369073 8.997862 1.401595 3.634413 5.742544 6.659593 8.048125 1.480727 0.000000 5.323375 3.722999 4.243012 5.227986 2.871317 1.426415 2.469561 2.839129 7.716369 6.488969 0.000000 7.721692 3.762802 2.487852 7.214831 5.108259 2.836955 2.461014 1.412639 9.637319 8.572348 2.445217 0.000000 6.678110 4.238537 3.768760 6.600458 4.271011 2.452191 2.841959 2.455916 9.083450 7.880981 1.400462 1.418362 0.000000 4.016134 2.787751 4.905442 2.917999 1.323859 1.462285 2.497705 3.805319 5.351499 4.288523 2.512254 4.299205 3.792797 0.000000 4.811248 8.411936 11.172722 3.798084 6.164837 8.167625 8.936161 10.357582 1.421759 2.537268 9.003239 11.003142 10.387126 6.706068 0.000000 5.113290 6.402986 9.218765 2.870286 5.257381 6.709766 7.172075 8.597682 1.421709 2.507438 7.814490 9.460590 9.111034 5.323456 2.445169 0.000000 1.854923 4.947424 7.251737 1.331166 1.381482 3.696737 4.844647 6.131823 3.656042 2.283227 4.252390 6.459626 5.652202 2.347225 4.820469 4.196771 0.000000 1.779862 7.259439 9.716331 2.354159 3.842277 6.203048 7.318386 8.631867 2.568595 1.399592 6.670062 8.949610 8.065460 4.831994 3.058673 3.826875 2.506381 0.000000 6.212219 9.189253 11.997668 4.949975 7.388864 9.235758 9.867668 11.298226 2.460422 3.826775 10.175391 12.052871 11.538422 7.787607 1.409827 2.821959 6.087138 4.467450 0.000000 6.449268 7.396640 10.204962 4.280683 6.651736 7.977212 8.305753 9.712207 2.460571 3.807453 9.141814 10.664991 10.406023 6.635882 2.821596 1.410494 5.607085 5.024657 2.443134 0.000000 6.923594 8.748076 11.564853 5.151704 7.605589 9.159936 9.595408 11.014871 2.849632 4.330150 10.245122 11.907390 11.554905 7.765468 2.450624 2.450756 6.423895 5.291073 1.415223 1.414422 0.000000 7.841889 1.479887 2.892402 5.900290 5.290763 3.633312 2.483425 3.106716 7.647635 7.213142 4.855152 4.463048 5.182210 3.993114 9.050816 6.866673 6.021683 8.217602 9.683073 7.683044 9.078415 0.000000 10.090276 4.285614 1.465657 8.996359 7.342509 4.922972 3.747087 2.455726 11.195512 10.397287 5.129218 2.874982 4.291489 6.221674 12.613440 10.682501 8.562865 11.052556 13.456716 11.668209 13.029640 4.252203 0.000000 4.561217 4.573515 5.335100 4.974977 2.512981 2.162162 3.444330 3.932164 7.439876 6.102086 1.093522 3.450003 2.187290 2.697600 8.639174 7.735592 3.819483 6.068394 9.890772 9.113378 10.109778 5.747450 6.204722 0.000000 8.747760 4.662725 2.756939 8.308513 6.177399 3.930876 3.455462 2.179069 10.730300 9.664011 3.429907 1.094021 2.175632 5.393152 12.097083 10.536434 7.537586 10.019441 13.142957 11.724130 12.980250 5.189217 2.545100 4.350461 0.000000 7.080858 5.333189 4.656910 7.357798 4.937186 3.447379 3.936704 3.441446 9.846132 8.569067 2.170082 2.175138 1.094803 4.679602 11.100298 9.981702 6.296769 8.601140 12.306294 11.309046 12.409139 6.253909 4.931172 2.534627 2.492024 0.000000 4.456178 2.382847 4.963875 2.646498 2.123583 2.197681 2.684125 4.110360 4.845859 4.039163 3.484172 4.899639 4.648048 1.101526 6.253819 4.566014 2.617753 4.877814 7.199513 5.795814 7.012769 3.455038 6.380059 3.788114 5.977458 5.614706 0.000000 4.521319 9.030725 11.727078 4.164401 6.332661 8.514119 9.416760 10.814809 2.189495 2.773955 9.203599 11.340294 10.602558 7.061793 1.095905 3.444725 4.952053 2.752722 2.165422 3.917387 3.436295 9.765573 13.142464 8.716599 12.430465 11.229591 6.764593 0.000000 5.039986 5.328461 8.144928 2.473564 4.616461 5.792182 6.149467 7.567004 2.166194 2.689010 6.977766 8.485116 8.225175 4.469092 3.429465 1.094171 3.769974 4.088572 3.915995 2.186426 3.448500 5.776173 9.609919 7.012187 9.549439 9.142273 3.610826 4.341158 0.000000 2.503409 8.341364 10.801431 3.401119 4.882523 7.267496 8.401827 9.706606 2.966066 2.241621 7.670897 9.988287 9.057626 5.911801 2.930405 4.362011 3.575326 1.087432 4.292787 5.372412 5.352793 9.284176 12.132145 7.005405 11.049845 9.538375 5.960766 2.253590 4.835167 0.000000 6.904007 10.275872 13.081025 5.923296 8.325494 10.256560 10.930451 12.360336 3.449629 4.707076 11.147836 13.083483 12.523524 8.800759 2.172157 3.917805 6.989808 5.125915 1.095855 3.438065 2.180461 10.777529 14.538178 10.808048 14.175733 13.258670 8.254503 2.484501 5.011807 4.737720 0.000000 7.280381 7.259053 10.014769 4.908453 7.134322 8.164114 8.304873 9.668971 3.449783 4.679047 9.420709 10.727482 10.612467 6.920740 3.917469 2.172667 6.234442 5.973629 3.438150 1.095882 2.179654 7.372877 11.463318 9.514568 11.754844 11.571082 5.973353 5.013269 2.517879 6.403936 4.346735 0.000000 8.015418 9.565338 12.366995 6.219904 8.663555 10.133063 10.488924 11.895180 3.945280 5.425783 11.258766 12.842535 12.548460 8.764060 3.443358 3.444466 7.504619 6.367285 2.182812 2.183556 1.095648 9.795982 13.827603 11.160379 13.904701 13.425869 7.961889 4.338397 4.357626 6.372060 2.514705 2.516016 0.000000 7.712046 2.131359 3.349091 5.853785 5.229223 3.702019 2.766398 3.376134 7.601063 7.140032 4.832103 4.570803 5.181502 4.024521 8.986098 6.873767 5.944338 8.104231 9.640214 7.711324 9.077023 1.106637 4.626929 5.663582 5.300192 6.207321 3.574716 9.673612 5.815047 9.156818 10.722245 7.444428 9.808123 0.000000 8.027206 2.053785 3.835044 5.819573 5.659796 4.350795 3.341532 4.111003 7.271327 7.040310 5.679812 5.485538 6.142904 4.401400 8.639956 6.332823 6.174503 8.171675 9.137591 6.998800 8.410931 1.100352 5.161106 6.495588 6.231490 7.229520 3.622851 9.441445 5.253676 9.207439 10.229735 6.576001 9.053023 1.807114 0.000000 8.767311 2.135987 2.242382 6.929439 6.128151 4.185894 2.832991 2.940686 8.718664 8.261839 5.241367 4.307862 5.286799 4.815531 10.123961 7.927524 6.970270 9.234299 10.747913 8.712446 10.115882 1.100736 3.429263 6.234309 4.835778 6.315439 4.400173 10.835676 6.834739 10.308845 11.843386 8.354076 10.807136 1.810507 1.814185 0.000000 10.176857 4.753206 2.131227 9.265766 7.482234 5.101116 4.081243 2.762194 11.521966 10.654934 5.127036 2.847995 4.178063 6.443565 12.926208 11.086998 8.741354 11.228527 13.819474 12.118580 13.455150 4.998951 1.106875 6.154637 2.354225 4.688412 6.701468 13.404116 10.035143 12.293837 14.888518 11.965449 14.281202 5.468770 5.872533 4.253677 0.000000 10.311569 4.838857 2.135076 9.353919 7.592237 5.189938 4.143496 2.795390 11.600805 10.751208 5.218494 2.874861 4.242066 6.541787 13.013637 11.138058 8.850412 11.347425 13.892675 12.155479 13.504856 4.709919 1.107223 6.257273 2.332268 4.745362 6.791968 13.508431 10.075032 12.419091 14.968234 11.980728 14.321622 4.837845 5.703060 3.950973 1.810999 0.000000 10.900108 4.697417 2.047603 9.606101 8.140487 5.749475 4.454495 3.330613 11.688662 11.000107 6.112607 3.947245 5.359349 6.948892 13.108974 11.059021 9.293917 11.751336 13.864962 11.947550 13.335700 4.403017 1.099810 7.199765 3.638949 6.028057 6.961110 13.706114 9.971164 12.836863 14.955764 11.645432 14.072596 4.862700 5.171534 3.408333 1.804724 1.804718 0.000000 C18H16N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:23,22,21,19,20,13,15,16,11,12,14,18,9,6,10,8,7,17,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;;s4s9;s6;s8;s11s12;s5s6;s9;s9;s1s4s5;s1s10;s15;s16;s19s20;s2;s3;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4587577 0.0939233 0.0782557 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= 15225 NPrTT= 77558 LenC2= 11914 LenP2D= 36673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1351.79419578174 -1351.71263862720 0.081557154541 -1351.99544993386 -0.282811306661 -1352.05070633609 -0.055256402231 -1352.13831423406 -0.087607897966 -1352.14480423739 -0.006490003331 -1352.14639048776 -0.001586250374 -1352.14653084368 -0.000140355918 -1352.14657223145 -0.000041387773 -1352.14657602452 -0.000003793063 -1352.14664431844 -0.000068293928 -1352.14664421184 0.000000106600 -1352.14664450801 -0.000000296168 -1352.14664467706 -0.000000169047 -1352.14664471897 -0.000000041912 -1352.14664472026 -0.000000001289 -1352.14664472038 -0.000000000122 -1352.14664472039 -0.000000000005 -1352.14664472038 0.000000000004 -1352.14664472 19 1.346459164766e+03 -6.788381769316e+03 2.279881122139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212325. 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= 36585 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= 1.57D-14 1.00D-09 XBig12= 1.76D+03 3.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.01D+02 3.36D+00. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.89D+00 1.24D-01. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.57D-03 6.04D-03. 94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.62D-07 5.27D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.02D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.89D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.339 1.487 286.219 -1.204 1.865 97.786 894.141 65.914 654.994 -2.917 12.648 150.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3419.400S 2017-11-18T19:08:34.000+01:00 -88.11931 -18.80695 -18.79000 -14.00596 -14.00412 -9.98566 -9.97678 -9.97431 -9.96358 -9.94844 -9.94670 -9.94249 -9.93199 -9.92225 -9.91986 -9.91848 -9.91273 -9.90560 -9.90548 -9.90502 -9.90400 -9.90293 -9.89846 -7.72063 -5.74186 -5.73787 -5.73289 -0.98534 -0.96052 -0.90235 -0.84608 -0.78395 -0.77459 -0.73199 -0.71395 -0.69691 -0.69619 -0.67166 -0.65618 -0.64567 -0.62487 -0.60243 -0.56130 -0.55278 -0.54355 -0.53303 -0.51589 -0.49577 -0.47340 -0.46921 -0.45839 -0.45469 -0.43187 -0.42690 -0.41904 -0.41602 -0.40690 -0.40552 -0.39226 -0.39185 -0.38507 -0.38348 -0.37892 -0.37036 -0.36411 -0.35355 -0.33849 -0.33407 -0.33275 -0.32999 -0.31224 -0.30570 -0.30408 -0.29642 -0.28899 -0.28385 -0.25732 -0.25487 -0.24296 -0.23009 -0.22363 -0.21655 -0.21388 -0.19553 -0.18625 -0.10716 -0.06306 -0.03569 -0.03439 -0.02461 -0.00696 0.01293 0.01884 0.04360 0.04986 0.05373 0.07977 0.09093 0.09987 0.10676 0.11347 0.12002 0.12659 0.13236 0.13619 0.13955 0.14187 0.14756 0.15619 0.16064 0.16256 0.16707 0.17135 0.17509 0.18013 0.18552 0.19653 0.20154 0.21166 0.21578 0.22153 0.22674 0.23411 0.24139 0.24558 0.25571 0.25658 0.26024 0.26401 0.26564 0.27206 0.27544 0.28370 0.28909 0.29585 0.30080 0.30867 0.31591 0.31757 0.32534 0.33062 0.33447 0.33946 0.34608 0.34799 0.35084 0.35503 0.36317 0.36559 0.37213 0.37464 0.38031 0.38837 0.39401 0.39656 0.40082 0.40212 0.40948 0.41005 0.41284 0.41531 0.42003 0.43546 0.44090 0.44470 0.45060 0.45677 0.46296 0.47384 0.48306 0.48467 0.50317 0.50353 0.51596 0.52476 0.55343 0.56193 0.56936 0.58703 0.58934 0.59855 0.59979 0.60991 0.61626 0.62282 0.64210 0.65003 0.65799 0.66710 0.66969 0.67185 0.69875 0.70070 0.71764 0.73159 0.73624 0.76828 0.77452 0.78982 0.80917 0.82540 0.83985 0.86459 0.88813 0.89909 0.90598 0.91151 0.93806 0.94397 0.96049 0.96539 0.96864 0.97565 0.99622 1.00531 1.01515 1.02192 1.04025 1.04592 1.05297 1.06279 1.07175 1.09068 1.13562 1.13843 1.14611 1.16745 1.17190 1.18802 1.19853 1.21239 1.23268 1.24071 1.29206 1.30722 1.33172 1.36322 1.44481 1.46453 1.49198 1.50132 1.73929 1.77809 5.08597 5.11193 5.20738 7.44232 22.27547 22.32356 22.45918 22.49053 22.50213 22.51545 22.54124 22.56070 22.56906 22.59643 22.61582 22.63689 22.66624 22.68892 22.70979 22.71667 22.77759 22.78135 31.53670 31.54671 41.54573 41.55154 191.70390 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.304475 -0.292371 -0.291126 -0.048292 0.003571 0.290663 0.091791 0.247301 0.339144 0.342104 -0.378340 -0.344257 -0.240083 -0.323644 -0.354419 -0.370017 -0.393798 -0.702804 -0.240075 -0.231306 -0.240833 -0.515537 -0.534287 0.283244 0.243374 0.228978 0.289128 0.214057 0.271898 0.263473 0.224633 0.225211 0.228008 0.216239 0.233207 0.263420 0.229323 0.222857 0.245092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N C C C C C C C C C C C C C C C C C C 0.304475 -0.292371 -0.291126 -0.048292 0.003571 0.290663 0.091791 0.247301 0.339144 0.342104 -0.095097 -0.100883 -0.011105 -0.034516 -0.140362 -0.098119 -0.393798 -0.439332 -0.015442 -0.006095 -0.012824 0.197329 0.162985 0.00000 -1.56078910e+00 -6.90082381e-01 4.17919114e-01 4.95338796e+02 1.48709292e+00 2.86219143e+02 -1.20447838e+00 1.86450409e+00 9.77855655e+01 -4.3818 0.0015 0.0019 0.0020 1.8180 6.3790 11.7793 26.4312 28.6790 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 11.6727 26.2895 28.6488 38.6601 65.5841 77.7998 98.4956 104.2361 111.6994 138.6347 170.3899 171.8925 202.1795 210.2675 217.4981 247.3739 261.7805 283.5569 303.7838 309.0207 326.3236 367.9015 385.5134 403.3163 437.8013 474.5026 479.8990 525.1643 529.4627 556.9893 565.0205 603.1947 616.2463 622.5073 656.5081 668.8819 676.4567 697.5537 741.6256 748.8668 768.3593 791.3807 793.2408 798.5521 823.5613 853.8719 889.1497 894.5423 902.2605 932.1287 956.2328 981.6344 982.6763 989.2845 1002.7364 1007.4972 1017.1003 1026.9733 1046.8001 1079.8096 1080.7226 1110.7944 1111.5510 1123.0119 1148.9994 1151.9672 1172.0772 1183.2134 1190.3209 1193.4394 1206.0530 1247.1989 1278.0045 1289.0269 1323.8161 1332.0102 1378.9554 1383.8703 1407.5762 1430.4027 1433.7828 1440.2192 1450.5004 1455.3467 1462.2844 1467.2464 1470.9517 1476.0143 1480.4035 1513.2303 1544.7730 1577.7090 1587.1292 1600.3478 1616.0240 2964.0189 2982.4855 3054.1634 3070.8916 3093.8535 3123.1746 3126.5419 3131.5258 3133.9984 3142.7276 3144.5695 3158.6237 3163.8236 3170.0104 3176.9231 3239.3203 4.9738 3.7756 5.6236 4.7179 2.1984 5.1654 4.7533 4.1831 2.8215 2.4406 2.5207 4.5517 2.8848 3.2448 3.6018 2.7228 2.4656 2.7302 5.0811 8.3353 5.1061 4.7541 6.3991 2.8212 7.1170 4.4856 4.6271 6.8088 4.1592 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