Gaussian 09 GINC-KIMIK2025 CBGUSER 000269362 EM64L-G09RevD.01 28-Feb-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 420.3829999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,21,20,22,11,12,13,14,23,24,15,16,17,18,5,6,9,10,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.1,28.1/rA:42SSO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;;;s5;s6;s7s13;s8s14;s3s5s11;s4s6s12;s11;s12s19;s11;s12s21;s9s15;s10s16;s13;s14;s23;s24;s25s27;s26s28;s5;s6;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2254.inp" -scrdir="/scratch/" chk=000269362.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 000269362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 14 14 14 14 14 14 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 7 9 8 10 17 18 13 17 31 14 18 32 15 16 23 24 17 19 21 18 20 22 15 25 16 26 23 24 20 33 34 22 35 36 27 28 29 37 30 38 29 39 30 40 41 42 1.6994 1.6999 1.6994 1.6999 1.2131 1.2131 1.4233 1.4123 1.0289 1.4233 1.4123 1.0289 1.327 1.327 1.3272 1.3272 1.5024 1.4009 1.4003 1.5024 1.4003 1.4009 1.4642 1.3667 1.4642 1.3667 1.4987 1.4987 1.3974 1.0926 1.0915 1.3974 1.0915 1.0926 1.443 1.443 1.4435 1.0984 1.4435 1.0984 1.3576 1.0898 1.3576 1.0898 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 17 14 14 18 1 2 1 2 17 17 19 18 18 20 5 5 15 6 6 16 7 7 13 8 8 14 3 3 5 4 4 6 11 11 20 12 12 19 11 11 22 12 12 21 9 9 15 10 10 16 13 13 29 14 14 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 6 6 6 7 8 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 10 17 31 31 18 32 32 15 16 23 24 19 21 21 20 22 22 15 25 25 16 26 26 13 23 23 14 24 24 5 11 11 6 12 12 20 33 33 19 34 34 22 35 35 21 36 36 15 27 27 16 28 28 29 37 37 30 38 38 29 39 39 30 40 40 27 41 41 28 42 42 96.9863 96.9862 125.1129 115.8399 119.0396 125.1146 115.8393 119.0387 108.0829 108.0831 108.4658 108.4659 118.517 120.6976 120.7472 120.6996 118.5161 120.7461 116.1741 124.8002 119.0256 116.1727 124.8017 119.0255 128.1408 113.5769 118.2823 128.1409 113.5769 118.2822 122.9038 124.0545 113.0376 122.9039 124.0536 113.0384 119.6441 120.0971 120.2553 119.6024 120.4962 119.8947 119.6015 120.4978 119.8939 119.6448 120.0977 120.254 112.888 127.9595 119.1524 112.8879 127.9593 119.1527 121.719 120.8371 117.4439 121.719 120.8376 117.4434 119.1235 117.717 123.1595 119.1234 117.7171 123.1595 122.6971 116.5935 120.7094 122.6971 116.5934 120.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 7 10 8 17 17 31 31 13 13 31 31 18 18 32 32 14 14 32 32 1 1 2 2 1 1 2 2 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 7 7 13 13 8 8 14 14 11 11 33 33 11 11 35 35 9 9 15 15 10 10 16 16 13 13 37 37 14 14 38 38 23 23 39 39 24 24 40 40 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 9 8 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 16 16 23 23 24 24 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 15 23 16 24 15 25 15 25 3 11 3 11 16 26 16 26 4 12 4 12 13 23 14 24 15 27 16 28 3 5 3 5 20 33 20 33 22 35 22 35 4 6 4 6 19 34 19 34 21 36 21 36 7 23 7 23 29 37 29 37 8 24 8 24 30 38 30 38 9 27 9 27 10 28 10 28 12 34 12 34 12 36 12 36 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 25 41 25 41 26 42 26 42 0.0279 -0.0064 0.0301 -0.0086 -179.8871 0.2311 -0.9052 179.213 1.1423 -179.5647 -177.8097 1.4833 -179.9108 0.2066 -0.9214 179.1959 1.1499 -179.5555 -177.8097 1.4849 -179.9993 -0.04 179.9999 -0.0415 -0.0151 179.9361 -0.0134 179.9373 57.9496 -121.3339 -119.8175 60.8989 -178.8692 0.4524 -1.1032 178.2184 178.4195 -0.6314 0.7024 -178.3486 -119.8349 60.8799 57.9321 -121.3531 178.4195 -0.6315 0.7025 -178.3485 -178.8692 0.4524 -1.1033 178.2183 0.0027 -179.9549 179.8917 -0.0659 179.9083 -0.1002 0.0296 -179.9789 0.0023 -179.9545 179.8921 -0.0647 179.908 -0.0987 0.0284 -179.9783 0.0379 -179.918 -179.9985 0.0456 0.0378 -179.9176 -179.9992 0.0453 0.3977 179.4544 -178.9229 0.1339 0.3978 -178.9228 179.4546 0.134 -179.9357 0.0453 0.0127 179.9937 -179.9358 0.0451 0.0122 179.9931 0.0323 -179.9836 -179.9595 0.0246 0.0326 -179.9829 -179.9609 0.0236 -0.0526 179.964 179.9675 -0.0159 -0.052 179.9641 179.9682 -0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116104 LenC2= 15418 LenP2D= 46897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.78D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00734 0.01148 0.01312 0.01334 0.01339 0.01371 0.01384 0.01411 0.01461 0.01479 0.01504 0.01529 0.01530 0.01661 0.01696 0.01701 0.01706 0.01787 0.01796 0.01840 0.01902 0.01932 0.01945 0.02061 0.02069 0.02080 0.02092 0.02096 0.02100 0.02106 0.02109 0.02122 0.02140 0.02223 0.02325 0.02333 0.04634 0.05344 0.14751 0.15145 0.15666 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16031 0.20930 0.21721 0.22001 0.22088 0.22169 0.22871 0.22962 0.23282 0.23498 0.23696 0.24022 0.24911 0.24914 0.24990 0.24999 0.25000 0.25000 0.25000 0.25001 0.25007 0.25194 0.25441 0.30834 0.31517 0.32123 0.32779 0.32872 0.33863 0.34430 0.34431 0.34516 0.34520 0.34587 0.34622 0.34640 0.34833 0.34859 0.35175 0.35181 0.35282 0.35519 0.35542 0.37419 0.37763 0.38332 0.38754 0.40206 0.41657 0.41867 0.41973 0.42906 0.42950 0.43067 0.43642 0.45097 0.45303 0.45715 0.45924 0.47160 0.50004 0.51330 0.52058 0.53842 0.57013 0.57032 0.58974 0.59293 0.94139 0.98512 RFO step: Lambda=-1.97747868D-08. 1 2 0.00103104 0.00000042 0.00000018 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.36289 3.36721 3.36290 3.36721 2.40061 2.40060 2.66061 2.63754 1.93898 2.66061 2.63754 1.93898 2.56971 2.56971 2.58332 2.58332 2.84726 2.68009 2.68595 2.84726 2.68595 2.68009 2.73687 2.64312 2.73687 2.64312 2.77932 2.77932 2.65769 2.06812 2.07195 2.65769 2.07195 2.06812 2.71376 2.71376 2.72624 2.06193 2.72624 2.06193 2.63204 2.06372 2.63204 2.06372 2.06997 2.06997 1.68052 1.68052 2.22378 1.98110 2.07801 2.22378 1.98110 2.07801 1.84942 1.84942 1.85664 1.85664 2.03876 2.16930 2.07478 2.16930 2.03877 2.07478 2.00806 2.21899 2.05613 2.00806 2.21900 2.05613 2.14333 2.03107 2.10879 2.14333 2.03107 2.10879 2.13812 2.12492 2.02009 2.13812 2.12493 2.02008 2.10790 2.05912 2.11609 2.10029 2.12064 2.06175 2.10029 2.12064 2.06175 2.10790 2.05912 2.11609 2.00714 2.18708 2.08896 2.00714 2.18709 2.08896 2.10507 2.07753 2.10058 2.10507 2.07754 2.10058 2.05178 2.09358 2.13783 2.05178 2.09358 2.13783 2.15564 2.05015 2.07740 2.15564 2.05014 2.07740 0.00105 -0.00078 0.00106 -0.00079 -3.14002 0.00264 -0.02501 3.11765 0.04751 -3.10531 -3.06620 0.06416 -3.14000 0.00265 -0.02498 3.11767 0.04724 -3.10513 -3.06648 0.06433 3.14028 -0.00106 3.14027 -0.00106 0.00031 3.14113 0.00031 3.14114 0.24435 -2.88610 -2.86880 0.28393 -3.13897 -0.00986 -0.02422 3.10490 3.13122 0.02437 0.01862 -3.08824 -2.86864 0.28365 0.24454 -2.88636 3.13125 0.02438 0.01862 -3.08825 -3.13900 -0.00987 -0.02422 3.10491 0.00228 -3.13958 -3.14028 0.00105 3.13714 -0.00671 -0.00336 3.13598 0.00227 -3.13959 -3.14027 0.00105 3.13716 -0.00670 -0.00335 3.13598 0.00053 -3.14034 -3.14082 0.00150 0.00053 -3.14035 -3.14080 0.00151 0.00559 3.11361 -3.12311 -0.01509 0.00560 -3.12312 3.11361 -0.01511 3.14073 0.00012 -0.00166 3.14091 3.14072 0.00011 -0.00167 3.14091 0.00332 -3.13995 -3.13598 0.00393 0.00332 -3.13995 -3.13598 0.00394 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-0.00005 -0.00008 -0.00007 -0.00008 -0.00007 -0.00064 -0.00113 -0.00059 -0.00109 0.00000 0.00009 -0.00004 0.00005 0.00000 -0.00001 0.00005 0.00003 -0.00105 -0.00066 -0.00111 -0.00071 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00010 -0.00002 0.00005 -0.00005 0.00005 -0.00002 0.00008 -0.00005 -0.00005 -0.00008 -0.00008 -0.00004 0.00005 -0.00002 0.00008 -0.00006 -0.00005 -0.00008 -0.00007 0.00009 0.00009 0.00000 -0.00001 0.00009 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00009 -0.00002 -0.00010 -0.00001 -0.00008 -0.00006 -0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00005 0.00001 0.00004 0.00001 0.00004 0.00005 0.00003 0.00000 -0.00002 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00010 0.00009 0.00011 0.00008 -0.00025 -0.00022 -0.00015 -0.00012 -0.00028 0.00037 -0.00038 0.00026 -0.00021 -0.00017 -0.00018 -0.00014 0.00030 -0.00019 0.00026 -0.00023 0.00001 -0.00027 0.00000 -0.00028 -0.00026 -0.00004 -0.00024 -0.00004 -0.00011 -0.00075 -0.00017 -0.00081 -0.00001 0.00001 0.00005 0.00007 0.00006 0.00002 0.00000 -0.00004 -0.00075 -0.00027 -0.00070 -0.00022 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00007 0.00007 -0.00019 0.00010 -0.00022 0.00007 -0.00004 -0.00008 -0.00002 -0.00005 -0.00019 0.00011 -0.00022 0.00007 -0.00005 -0.00007 -0.00001 -0.00003 0.00037 0.00017 0.00010 -0.00010 0.00037 0.00017 0.00010 -0.00010 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 -0.00005 -0.00002 -0.00002 -0.00016 -0.00015 0.00006 0.00008 -0.00015 -0.00014 0.00007 0.00008 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 3.36289 3.36720 3.36289 3.36720 2.40058 2.40058 2.66062 2.63755 1.93898 2.66061 2.63754 1.93898 2.56972 2.56972 2.58333 2.58333 2.84727 2.68009 2.68595 2.84727 2.68596 2.68009 2.73687 2.64311 2.73687 2.64311 2.77930 2.77930 2.65769 2.06812 2.07195 2.65769 2.07195 2.06812 2.71377 2.71377 2.72624 2.06193 2.72624 2.06193 2.63203 2.06373 2.63203 2.06373 2.06997 2.06997 1.68051 1.68051 2.22377 1.98111 2.07802 2.22377 1.98111 2.07802 1.84942 1.84942 1.85664 1.85664 2.03875 2.16931 2.07478 2.16932 2.03875 2.07478 2.00806 2.21898 2.05615 2.00805 2.21899 2.05615 2.14336 2.03106 2.10876 2.14336 2.03106 2.10876 2.13811 2.12493 2.02010 2.13810 2.12493 2.02010 2.10790 2.05912 2.11610 2.10030 2.12063 2.06175 2.10030 2.12063 2.06176 2.10790 2.05912 2.11610 2.00714 2.18707 2.08897 2.00714 2.18707 2.08897 2.10508 2.07752 2.10059 2.10507 2.07752 2.10059 2.05179 2.09356 2.13784 2.05179 2.09356 2.13784 2.15562 2.05016 2.07740 2.15562 2.05016 2.07740 0.00116 -0.00069 0.00117 -0.00071 -3.14027 0.00242 -0.02516 3.11753 0.04723 -3.10494 -3.06658 0.06443 -3.14021 0.00247 -0.02515 3.11753 0.04754 -3.10533 -3.06622 0.06410 3.14029 -0.00133 3.14027 -0.00134 0.00005 3.14109 0.00006 3.14111 0.24424 -2.88685 -2.86897 0.28312 -3.13898 -0.00985 -0.02417 3.10497 3.13128 0.02439 0.01862 -3.08828 -2.86939 0.28339 0.24383 -2.88658 3.13128 0.02439 0.01860 -3.08829 -3.13898 -0.00985 -0.02415 3.10497 0.00209 -3.13948 -3.14049 0.00112 3.13710 -0.00679 -0.00337 3.13593 0.00209 -3.13949 -3.14049 0.00112 3.13711 -0.00677 -0.00337 3.13594 0.00090 -3.14017 -3.14071 0.00140 0.00090 -3.14017 -3.14070 0.00141 0.00555 3.11360 -3.12317 -0.01512 0.00554 -3.12317 3.11358 -0.01513 3.14057 -0.00002 -0.00160 3.14099 3.14057 -0.00003 -0.00160 3.14099 0.00330 -3.13997 -3.13597 0.00394 0.00330 -3.13997 -3.13597 0.00394 -0.00067 -3.14056 3.13990 0.00001 -0.00067 -3.14056 3.13990 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.005219 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.985715e-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 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 7 9 8 10 17 18 13 17 31 14 18 32 15 16 23 24 17 19 21 18 20 22 15 25 16 26 23 24 20 33 34 22 35 36 27 28 29 37 30 38 29 39 30 40 41 42 1.7796 1.7819 1.7796 1.7819 1.2703 1.2703 1.4079 1.3957 1.0261 1.4079 1.3957 1.0261 1.3598 1.3598 1.367 1.367 1.5067 1.4182 1.4213 1.5067 1.4213 1.4182 1.4483 1.3987 1.4483 1.3987 1.4708 1.4708 1.4064 1.0944 1.0964 1.4064 1.0964 1.0944 1.4361 1.4361 1.4427 1.0911 1.4427 1.0911 1.3928 1.0921 1.3928 1.0921 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 13 17 14 14 18 1 2 1 2 17 17 19 18 18 20 5 5 15 6 6 16 7 7 13 8 8 14 3 3 5 4 4 6 11 11 20 12 12 19 11 11 22 12 12 21 9 9 15 10 10 16 13 13 29 14 14 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 6 6 6 7 8 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 10 17 31 31 18 32 32 15 16 23 24 19 21 21 20 22 22 15 25 25 16 26 26 13 23 23 14 24 24 5 11 11 6 12 12 20 33 33 19 34 34 22 35 35 21 36 36 15 27 27 16 28 28 29 37 37 30 38 38 29 39 39 30 40 40 27 41 41 28 42 42 96.2866 96.2866 127.4129 113.5088 119.0614 127.4132 113.5087 119.0613 105.9637 105.9637 106.3776 106.3776 116.8125 124.2917 118.8762 124.2917 116.8126 118.8762 115.0536 127.1389 117.8074 115.0535 127.1391 117.8074 122.804 116.3715 120.8245 122.8038 116.3715 120.8247 122.5052 121.749 115.7425 122.5053 121.7494 115.7423 120.7739 117.9791 121.2431 120.3378 121.5039 118.1294 120.3378 121.5038 118.1295 120.7739 117.979 121.2432 115.0006 125.3107 119.6887 115.0006 125.3108 119.6886 120.6118 119.0339 120.3542 120.6117 119.034 120.3541 117.5581 119.953 122.4888 117.5581 119.9531 122.4888 123.5091 117.4647 119.0262 123.5092 117.4646 119.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 7 10 8 17 17 31 31 13 13 31 31 18 18 32 32 14 14 32 32 1 1 2 2 1 1 2 2 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 7 7 13 13 8 8 14 14 11 11 33 33 11 11 35 35 9 9 15 15 10 10 16 16 13 13 37 37 14 14 38 38 23 23 39 39 24 24 40 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 9 8 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 16 16 23 23 24 24 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 15 23 16 24 15 25 15 25 3 11 3 11 16 26 16 26 4 12 4 12 13 23 14 24 15 27 16 28 3 5 3 5 20 33 20 33 22 35 22 35 4 6 4 6 19 34 19 34 21 36 21 36 7 23 7 23 29 37 29 37 8 24 8 24 30 38 30 38 9 27 9 27 10 28 10 28 12 34 12 34 12 36 12 36 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 25 41 25 41 26 42 26 0.0604 -0.0449 0.0606 -0.045 -179.9101 0.1512 -1.433 178.6284 2.7222 -177.9213 -175.6802 3.6764 -179.9088 0.1517 -1.431 178.6295 2.7069 -177.9111 -175.6961 3.6859 179.925 -0.0606 179.924 -0.0609 0.0177 179.9737 0.0177 179.9742 14.0005 -165.3614 -164.37 16.2682 -179.85 -0.5649 -1.3874 177.8976 179.4059 1.3961 1.0668 -176.943 -164.3609 16.252 14.0109 -165.3762 179.4076 1.397 1.0671 -176.9435 -179.8515 -0.5658 -1.3877 177.898 0.1307 -179.8844 -179.9246 0.0603 179.7449 -0.3844 -0.1923 179.6784 0.1302 -179.8855 -179.9243 0.06 179.7459 -0.3838 -0.1922 179.6781 0.0304 -179.9283 -179.9555 0.0858 0.0306 -179.9285 -179.9546 0.0862 0.3203 178.3969 -178.9413 -0.8646 0.3206 -178.9417 178.3965 -0.8658 179.9506 0.0069 -0.0953 179.961 179.9499 0.0064 -0.0955 179.961 0.1903 -179.9059 -179.6786 0.2252 0.1904 -179.9058 -179.6782 0.2256 -0.0382 -179.9406 179.904 0.0016 -0.0383 -179.9406 179.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.3829999999997 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2.287681 9.415363 4.706146 11.920086 2.590735 4.926699 2.046360 8.689659 2.458851 9.628848 2.095742 6.302557 3.970702 4.945132 2.546852 3.893667 3.928382 11.059224 3.363123 9.364131 4.771548 11.586641 4.510865 10.799370 0.000000 11.087803 4.061004 6.703773 3.241650 7.329523 1.026066 9.415367 2.287670 11.920056 4.706138 4.926691 2.590733 8.689618 2.046359 9.628819 2.458846 6.302547 2.095741 3.893618 2.546785 4.945155 3.970735 11.059180 3.928377 9.364062 3.363123 11.586573 4.771544 10.799291 4.510862 7.237289 0.000000 8.474441 7.549235 2.463553 5.851117 4.001038 5.020611 6.703328 6.105797 8.745135 8.742652 2.159973 3.452841 5.078602 6.357686 6.361102 6.768475 2.638587 4.767972 1.094403 2.184555 3.426615 3.910750 7.607939 8.219100 5.336382 7.500295 7.766209 9.141661 6.747447 8.795676 4.484242 4.409112 0.000000 9.996303 5.384490 4.853948 4.097390 5.842428 2.673776 8.244769 3.786210 10.601003 6.374280 3.434001 2.202518 7.132941 3.924650 8.233058 4.310078 4.644436 2.860147 2.152696 1.096430 3.920105 3.451503 9.609617 5.759901 7.643152 5.135312 9.980433 6.659544 9.080465 6.363780 5.969905 1.996974 2.491190 0.000000 5.384677 9.996351 4.097414 4.853985 2.673862 5.842457 3.786396 8.244810 6.374448 10.601062 2.202515 3.434001 3.924759 7.132983 4.310231 8.233108 2.860145 4.644438 3.451501 3.920104 1.096429 2.152697 5.760051 9.609675 5.135392 7.643199 6.659671 9.980494 6.363877 9.080520 1.997123 5.969941 4.346756 5.015402 0.000000 7.549387 8.474515 5.851128 2.463604 5.020662 4.001082 6.105929 6.703393 8.742790 8.745221 3.452841 2.159973 6.357760 5.078667 6.768583 6.361176 4.767973 2.638588 3.910751 3.426615 2.184557 1.094403 8.219217 7.608024 7.500352 5.336449 9.141761 7.766294 8.795752 6.747525 4.409185 4.484295 5.004604 4.346758 2.491193 0.000000 5.939633 12.173609 2.232844 9.413582 2.783376 9.340501 4.605293 10.740517 5.306992 13.386701 4.336927 7.162525 2.151325 10.741718 3.431542 11.340394 2.842971 8.667737 5.031029 6.430584 5.354954 6.685191 3.945270 12.807360 1.091124 11.709160 3.472196 13.628482 2.205170 13.101486 3.775969 8.904480 4.668328 7.082610 5.331063 7.532832 0.000000 12.173792 5.939634 9.413560 2.232846 9.340556 2.783381 10.740665 4.605293 13.386855 5.306995 7.162533 4.336935 10.741786 2.151327 11.340506 3.431543 8.667743 2.842984 6.685178 5.354935 6.430614 5.031064 12.807479 3.945273 11.709199 1.091124 13.628573 3.472197 13.101541 2.205169 8.904563 3.775974 7.532804 5.331023 7.082654 4.668385 11.483613 0.000000 4.475644 16.183741 6.412035 12.505405 5.419083 12.946837 4.598374 14.667791 2.776651 17.290699 7.820114 10.580932 4.016208 14.345301 3.505506 15.125962 6.430895 12.036683 8.907466 10.219459 8.284104 9.680198 2.195670 16.590928 3.495278 15.130109 1.092076 17.265031 2.183252 16.564005 5.839585 12.671418 8.807688 11.053539 7.717516 10.202405 4.381871 14.710926 0.000000 16.183916 4.475646 12.505289 6.412039 12.946863 5.419083 14.667925 4.598375 17.290808 2.776654 10.580918 7.820110 14.345312 4.016209 15.126030 3.505505 12.036662 6.430900 9.680132 8.284034 10.219496 8.907513 16.590986 2.195671 15.130061 3.495279 17.265034 1.092076 16.563959 2.183252 12.671492 5.839581 10.202299 7.717388 11.053604 8.807776 14.710829 4.381871 18.355836 0.000000 5.930898 14.620757 4.731919 11.724175 4.682971 11.791295 5.261855 13.210845 4.624169 15.861021 6.704515 9.553912 3.436519 13.197077 3.903943 13.817612 5.200527 11.058368 7.509586 8.903128 7.542180 8.929327 3.417367 15.286308 2.176874 14.129780 2.149495 16.095665 1.095383 15.536233 5.477162 11.375199 7.156072 9.576896 7.280545 9.667622 2.499435 13.850975 2.511164 17.180809 0.000000 14.620981 5.930898 11.724114 4.731923 11.791349 4.682972 13.211021 5.261852 15.861197 4.624170 9.553910 6.704517 13.197138 3.436519 13.817733 3.903940 11.058362 5.200536 8.929289 7.542137 8.903164 7.509629 15.286434 3.417367 14.129796 2.176874 16.095746 2.149495 15.536265 1.095383 11.375295 5.477161 9.667557 7.280464 9.576954 7.156148 13.850940 2.499434 17.180896 2.511162 16.256364 0.000000 0.3994232 0.0369471 0.0344733 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= 294 294 296 296 296 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 22578 NPrTT= 116104 LenC2= 15126 LenP2D= 46252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.39D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 293 293 293 293 296 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2041.80200131482 -2040.16456429563 1.637437019189 -2041.43042671814 -1.265862422505 -2038.21141002002 3.219016698118 -2042.54657737825 -4.335167358227 -2042.57707584224 -0.030498463992 -2042.58978575341 -0.012709911172 -2042.59224825106 -0.002462497648 -2042.59470058623 -0.002452335176 -2042.59501341040 -0.000312824166 -2042.59508815459 -0.000074744195 -2042.59509188449 -0.000003729896 -2042.59516069711 -0.000068812619 -2042.59517401388 -0.000013316775 -2042.59516893138 0.000005082502 -2042.59517429197 -0.000005360587 -2042.59517455721 -0.000000265245 -2042.59517456086 -0.000000003645 -2042.59517456109 -0.000000000226 -2042.59517456129 -0.000000000203 -2042.59517456 20 2.036130603204e+03 -1.023831235978e+04 3.438144115716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369514 IEndB= 369514 NGot= 939524096 MDV= 939287163 LenX= 939287163 LenY= 939171122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03623500e-04 -4.80356926e-04 -3.78536993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 7 7 7 7 7 7 6 6 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 -0.003397695 -0.024214609 -0.039273086 0.003401911 0.024184911 -0.039291408 0.024537530 0.043525570 0.054492293 -0.024545943 -0.043459039 0.054527807 0.005095878 -0.001434464 -0.000851498 -0.005097546 0.001432766 -0.000849539 -0.041965051 -0.004798637 0.010349881 0.041966232 0.004801166 0.010348010 0.039178177 0.002919417 -0.012285158 -0.039177362 -0.002928162 -0.012287766 0.011879059 0.005369654 -0.000955999 -0.011870757 -0.005369810 -0.000954534 -0.025447933 -0.020383098 -0.022200410 0.025454085 0.020359188 -0.022211965 0.023899041 0.021529289 0.025602514 -0.023906839 -0.021507605 0.025618490 -0.021053410 -0.041694750 -0.055966305 0.021053514 0.041627179 -0.056002271 -0.000660735 0.009771041 0.002548123 -0.003511111 0.008653225 -0.002310846 0.003495081 -0.008656830 -0.002296609 0.000664418 -0.009772846 0.002562107 -0.019716136 0.014043568 0.032218911 0.019712679 -0.014018208 0.032231520 0.018006615 0.017602482 0.021868257 -0.018003266 -0.017579833 0.021877907 0.017703220 -0.013067677 -0.029808720 -0.017697940 0.013045308 -0.029819557 -0.014063358 0.007974816 0.019580930 0.014061388 -0.007959667 0.019589410 0.001417883 0.001972730 0.002191496 -0.001419681 -0.001966720 0.002193127 0.001267307 0.001095920 0.000409761 -0.002281862 0.001630341 -0.000196954 0.002287413 -0.001632535 -0.000194572 -0.001268545 -0.001090600 0.000410743 -0.000554763 -0.003683059 -0.005929529 0.000558392 0.003678792 -0.005931581 0.002647661 0.001149370 0.000789299 -0.002648187 -0.001148738 0.000789635 0.002060698 0.000361018 -0.000290647 -0.002060062 -0.000360863 -0.000291269 0.056002271 0.019913484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2042.63555064899 -2042.63556938316 -0.000018734163 -2042.63556943056 -0.000000047399 -2042.63556945364 -0.000000023081 -2042.63556955477 -0.000000101129 -2042.63556957476 -0.000000019993 -2042.63556957530 -0.000000000538 -2042.63556957547 -0.000000000167 -2042.63556957548 -0.000000000012 -2042.63556958 9 2.034653775277e+03 -1.016649853122e+04 3.403153444148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369514 IEndB= 369514 NGot= 939524096 MDV= 939287163 LenX= 939287163 LenY= 939171122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74125 1.22703 0.98111 1.00485 1.15085 0.81938 1.78574 1.79849 1.80563 0.21295 0.21006 0.20954 0.53648 0.71015 0.79226 0.21250 0.48804 0.77872 0.74125 1.22703 0.98111 1.00485 1.15085 0.81938 1.78574 1.79849 1.80562 0.21295 0.21006 0.20954 0.53648 0.71020 0.79221 0.21250 0.48821 0.77854 1.13252 0.85918 0.97240 0.86753 1.31809 1.03140 1.02703 0.44636 0.22792 0.37679 1.13252 0.85918 0.97240 0.86753 1.31808 1.03140 1.02705 0.44635 0.22800 0.37672 1.15912 0.83110 0.82277 0.75522 0.96714 1.02432 1.13660 0.12671 0.21195 0.43518 1.15912 0.83110 0.82277 0.75523 0.96714 1.02439 1.13653 0.12672 0.21210 0.43502 1.16014 0.82990 0.89694 0.96744 1.00303 0.91208 0.87699 0.32031 0.16694 0.33431 1.16014 0.82990 0.89694 0.96744 1.00305 0.91207 0.87699 0.32033 0.16704 0.33420 1.16025 0.82976 0.91299 0.95860 1.03013 0.86132 0.87136 0.30824 0.13739 0.32663 1.16025 0.82976 0.91299 0.95860 1.03012 0.86132 0.87138 0.30823 0.13750 0.32653 1.17437 0.81387 0.75445 0.47916 0.90152 0.92141 0.77697 -0.06396 -0.26546 0.23244 1.17437 0.81387 0.75445 0.47916 0.90152 0.92141 0.77697 -0.06396 -0.26551 0.23246 1.17434 0.81402 0.76530 0.28940 0.81955 0.93415 0.83283 -0.11738 -0.13848 0.16401 1.17434 0.81402 0.76530 0.28940 0.81955 0.93409 0.83289 -0.11738 -0.13830 0.16383 1.17435 0.81374 0.76508 0.41799 0.91874 0.85999 0.81449 0.13802 -0.02534 0.20544 1.17435 0.81374 0.76508 0.41800 0.91873 0.85996 0.81453 0.13802 -0.02519 0.20530 1.17451 0.81394 0.78803 0.25496 0.89319 0.84836 0.75210 0.11500 0.07022 0.16164 1.17451 0.81394 0.78803 0.25495 0.89319 0.84831 0.75215 0.11501 0.07029 0.16157 1.17439 0.81397 0.75311 0.57831 0.91309 0.96362 0.73256 0.03761 0.18518 0.21298 1.17437 0.81399 0.74876 0.58281 0.93892 0.92026 0.75648 0.13667 0.02641 0.24274 1.17437 0.81399 0.74876 0.58281 0.93892 0.92025 0.75649 0.13667 0.02644 0.24272 1.17439 0.81397 0.75311 0.57831 0.91309 0.96361 0.73257 0.03759 0.18518 0.21298 1.17442 0.81385 0.77502 0.34025 0.88481 0.89159 0.80161 0.06278 -0.09112 0.18522 1.17442 0.81385 0.77502 0.34025 0.88482 0.89154 0.80165 0.06278 -0.09096 0.18506 1.17435 0.81408 0.75172 0.56933 0.92149 0.92355 0.77587 0.04722 0.14922 0.22754 1.17435 0.81408 0.75172 0.56933 0.92148 0.92346 0.77597 0.04722 0.14926 0.22751 1.17435 0.81412 0.75188 0.54226 0.95267 0.87537 0.79236 0.14164 0.07427 0.21937 1.17435 0.81412 0.75188 0.54226 0.95267 0.87532 0.79242 0.14164 0.07436 0.21928 1.17444 0.81410 0.75807 0.53940 0.90913 0.93245 0.75222 -0.04527 0.10707 0.22796 1.17444 0.81410 0.75807 0.53940 0.90913 0.93234 0.75233 -0.04526 0.10716 0.22786 0.48570 0.14944 0.48570 0.14944 0.50845 0.21160 0.51634 0.26030 0.51634 0.26029 0.50845 0.21160 0.50369 0.17997 0.50369 0.17997 0.51015 0.22716 0.51015 0.22716 0.51374 0.25052 0.51374 0.25052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O N N N N N N C C 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 0.534959 0.534960 -0.259209 -0.259206 -0.470103 -0.470107 -0.468088 -0.468090 -0.396681 -0.396681 0.275222 0.275248 0.462268 0.462273 -0.082502 -0.082511 0.128057 0.128047 -0.364815 -0.341393 -0.341406 -0.364786 0.161580 0.161578 -0.354382 -0.354385 -0.338289 -0.338290 -0.169580 -0.169579 0.364862 0.364858 0.279955 0.223361 0.223371 0.279950 0.316334 0.316334 0.262692 0.262692 0.235741 0.235741 0.00000 4.46749149e-05 -9.55207138e-05 -1.20029832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0002 -0.3051 0.3051 -185.2099 -183.6205 -191.8532 9.6386 -0.0032 -0.0037 1.6846 3.2740 -4.9586 9.6386 -0.0032 -0.0037 -0.4448 -0.2245 6.5359 -0.1192 -0.0361 59.8369 -0.1453 -0.0717 -2.2042 7.3217 -35849.4555 -2955.3088 -557.9261 2736.0075 -2.3665 714.2786 0.5895 -1.5004 0.6728 -5845.0643 -6115.4088 -613.6674 0.0592 -0.4912 208.1417 0 -2042.6355696 5.695E-9 1.221E-5 1.252473,2.4341488,-3.6866218,7.1660437,-0.0023579,-0.0027798 C01 [X(C20H12N6O2S2)] 0.0000447 -0.0000955 -0.1200298 @ 0.000004976 -0.000010531 0.000000544 -0.000004963 0.000010596 0.000000467 0.000001246 -0.000040523 0.000001248 0.000001485 0.000035259 -0.000020106 0.000008162 -0.000016016 0.000005665 -0.000007173 0.000011988 -0.000006276 0.000000496 -0.000009669 0.000012180 -0.000000589 0.000009618 0.000011930 -0.000001294 -0.000000127 -0.000018068 0.000001381 0.000000204 -0.000017845 0.000000723 -0.000002498 0.000014091 0.000000668 -0.000001469 -0.000000339 0.000016674 0.000017582 0.000004759 -0.000016237 -0.000018034 0.000003180 -0.000001364 0.000003467 -0.000027454 0.000001308 -0.000003493 -0.000026897 -0.000006903 0.000053899 -0.000016570 0.000000227 -0.000039323 0.000035983 -0.000001893 -0.000000889 0.000000173 0.000009197 0.000013991 -0.000004449 -0.000009116 -0.000014088 -0.000001968 0.000001721 0.000001199 -0.000002770 -0.000012993 -0.000006648 0.000032534 0.000013127 0.000006594 0.000032394 -0.000009231 -0.000015134 0.000001004 0.000009329 0.000015107 0.000000677 -0.000005669 0.000006380 0.000000718 0.000005691 -0.000006387 0.000000770 0.000011127 -0.000001025 0.000000252 -0.000011221 0.000000982 0.000000066 -0.000004005 0.000000557 -0.000002870 0.000003667 -0.000002024 -0.000005327 0.000001048 -0.000000135 -0.000001724 -0.000003142 -0.000006166 0.000002008 0.000004335 0.000006590 0.000002446 -0.000000805 -0.000000095 -0.000001642 -0.000001891 -0.000000721 -0.000003708 0.000001899 0.000000941 -0.000002966 0.000001301 -0.000006363 -0.000000776 -0.000001296 0.000006382 -0.000000775 0.000001310 -0.000003803 -0.000000312 -0.000001313 0.000003825 -0.000000246 420.3829999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,21,20,22,11,12,13,14,23,24,15,16,17,18,5,6,9,10,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.1,28.1/rA:42SSO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;;;s5;s6;s7s13;s8s14;s3s5s11;s4s6s12;s11;s12s19;s11;s12s21;s9s15;s10s16;s13;s14;s23;s24;s25s27;s26s28;s5;s6;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269362 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H12N6O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.3829999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,21,20,22,11,12,13,14,23,24,15,16,17,18,5,6,9,10,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.1,28.1/rA:42SSO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;;;s5;s6;s7s13;s8s14;s3s5s11;s4s6s12;s11;s12s19;s11;s12s21;s9s15;s10s16;s13;s14;s23;s24;s25s27;s26s28;s5;s6;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3094.inp" -scrdir="/scratch/" chk=000269362-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 000269362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 14 14 14 14 14 14 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000031 0.091356 0.024647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.803970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2686.0557526343 340 792 340 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.3829999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,21,20,22,11,12,13,14,23,24,15,16,17,18,5,6,9,10,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.1,28.1/rA:42SSO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;;;s5;s6;s7s13;s8s14;s3s5s11;s4s6s12;s11;s12s19;s11;s12s21;s9s15;s10s16;s13;s14;s23;s24;s25s27;s26s28;s5;s6;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.952416 0.000000 6.744011 10.003551 0.000000 10.003735 6.744013 7.437601 0.000000 4.531047 11.057109 2.338251 7.167192 0.000000 11.057153 4.531044 7.167128 2.338251 7.540065 0.000000 1.779567 13.275358 5.062341 8.540284 2.784368 9.435794 0.000000 13.275362 1.779568 8.540129 5.062340 9.435758 2.784363 11.600803 0.000000 1.781851 15.688421 6.665006 11.179006 4.800898 12.010049 2.652600 14.059030 0.000000 15.688493 1.781851 11.178844 6.665010 12.010033 4.800897 14.059084 2.652601 16.575212 0.000000 6.649792 8.711110 2.428634 5.097941 2.458646 5.162535 4.877523 7.056002 7.197117 9.615285 0.000000 8.711145 6.649777 5.097928 2.428639 5.162542 2.458642 7.056032 4.877507 9.615312 7.197107 2.849973 0.000000 3.938549 12.332902 2.934613 8.558687 1.407935 8.934520 2.465892 10.750598 3.735116 13.348883 3.816805 6.566729 0.000000 12.332996 3.938549 8.558604 2.934613 8.934532 1.407934 10.750674 2.465890 13.348936 3.735117 6.566719 3.816800 10.332477 0.000000 2.519343 13.379436 4.356648 9.128553 2.409730 9.772461 1.359831 11.754768 2.394020 14.302978 4.832450 7.371407 1.448289 11.140807 0.000000 13.379505 2.519343 9.128429 4.356650 9.772455 2.409729 11.754821 1.359831 14.302992 2.394020 7.371388 4.832441 11.140774 1.448289 12.044541 0.000000 5.923989 9.907995 1.270345 6.585834 1.395724 6.623377 4.166963 8.328206 6.145618 10.937697 1.506705 4.354502 2.513588 8.030759 3.753901 8.759718 0.000000 9.908038 5.923983 6.585822 1.270346 6.623386 1.395723 8.328242 4.166956 10.937732 6.145618 4.354503 1.506705 8.030773 2.513590 8.759742 3.753900 5.860125 0.000000 8.028274 7.459428 2.835357 4.872075 3.720089 4.333977 6.253804 5.868263 8.508252 8.475766 1.418242 2.453059 4.984951 5.724275 6.124195 6.335173 2.491854 3.863750 0.000000 8.951003 6.322840 4.237518 3.720932 4.901571 2.935043 7.209161 4.645685 9.617176 7.193398 2.455693 1.421343 6.241722 4.321466 7.267946 4.982883 3.802138 2.589111 1.406392 0.000000 6.322938 8.951025 3.720944 4.237545 2.935090 4.901588 4.645780 7.209179 7.193488 9.617206 1.421343 2.455693 4.321524 6.241747 4.982962 7.267973 2.589111 3.802140 2.445112 2.824606 0.000000 7.459526 8.028310 4.872078 2.835389 4.334012 3.720115 5.868351 6.253835 8.475854 8.508296 2.453059 1.418242 5.724324 4.984987 6.335243 6.124234 3.863750 2.491856 2.816837 2.445111 1.406392 0.000000 2.533265 14.753891 5.416240 10.592626 3.778002 11.229033 2.406031 13.156222 1.367033 15.724250 6.233356 8.830790 2.538423 12.602384 1.470752 13.485101 5.036652 10.227744 7.477246 8.674513 6.446426 7.802783 0.000000 14.753996 2.533264 10.592494 5.416246 11.229035 3.778003 13.156303 2.406031 15.724290 1.367033 8.830771 6.233349 12.602360 2.538426 13.485119 1.470752 10.227718 5.036654 7.802709 6.446347 8.674545 7.477292 14.930908 0.000000 4.908663 12.800202 2.917605 9.569247 2.513255 9.718548 3.703562 11.304016 4.215891 13.941699 4.585981 7.431510 1.398679 11.126429 2.437994 11.820773 3.100374 8.930705 5.516935 6.879283 5.372588 6.762515 2.854519 13.291319 0.000000 12.800359 4.908665 9.569188 2.917606 9.718584 2.513256 11.304142 3.703562 13.941816 4.215894 7.431508 4.585981 11.126467 1.398679 11.820855 2.437995 8.930699 3.100381 6.762480 5.372545 6.879312 5.516973 13.291400 2.854523 12.016004 0.000000 3.948412 15.128658 5.393887 11.427032 4.327374 11.855597 3.720551 13.597328 2.490078 16.215572 6.730197 9.489172 2.924136 13.253947 2.513477 14.040770 5.351653 10.946501 7.831945 9.134826 7.200414 8.598630 1.436062 15.505129 2.497963 14.040552 0.000000 15.128815 3.948412 11.426922 5.393891 11.855620 4.327374 13.597450 3.720550 16.215669 2.490079 9.489158 6.730192 13.253956 2.924137 14.040830 2.513476 10.946480 5.351657 8.598566 7.200346 9.134860 7.831991 15.505179 1.436062 14.040506 2.497965 16.174091 0.000000 4.888584 14.204742 4.315453 10.940370 3.806408 11.150552 4.166597 12.727317 3.710042 15.368489 6.010446 8.847733 2.468320 12.558256 2.809219 13.255980 4.536414 10.341300 6.958098 8.320693 6.716243 8.118289 2.419288 14.726600 1.442663 13.432718 1.392815 15.474027 0.000000 14.204925 4.888584 10.940291 4.315455 11.150590 3.806407 12.727460 4.166595 15.368621 3.710043 8.847726 6.010444 12.558292 2.468318 13.256069 2.809216 10.341287 4.536419 8.118242 6.716189 8.320725 6.958139 14.726687 2.419289 13.432707 1.442662 15.474071 1.392815 14.853734 0.000000 4.061015 11.087798 3.241644 6.703862 1.026066 7.329538 2.287681 9.415363 4.706146 11.920086 2.590735 4.926699 2.046361 8.689659 2.458851 9.628848 2.095742 6.302557 3.970702 4.945132 2.546851 3.893667 3.928382 11.059224 3.363123 9.364131 4.771548 11.586641 4.510865 10.799370 0.000000 11.087803 4.061005 6.703773 3.241650 7.329523 1.026067 9.415368 2.287670 11.920057 4.706138 4.926691 2.590733 8.689619 2.046359 9.628820 2.458846 6.302547 2.095741 3.893619 2.546785 4.945156 3.970735 11.059180 3.928377 9.364062 3.363123 11.586574 4.771543 10.799292 4.510861 7.237289 0.000000 8.474441 7.549235 2.463553 5.851117 4.001038 5.020610 6.703328 6.105797 8.745136 8.742651 2.159973 3.452840 5.078602 6.357686 6.361102 6.768474 2.638587 4.767971 1.094402 2.184556 3.426615 3.910750 7.607939 8.219099 5.336382 7.500295 7.766209 9.141660 6.747448 8.795675 4.484242 4.409112 0.000000 9.996303 5.384490 4.853948 4.097390 5.842428 2.673776 8.244770 3.786210 10.601004 6.374280 3.434001 2.202518 7.132941 3.924650 8.233058 4.310078 4.644435 2.860147 2.152696 1.096430 3.920105 3.451503 9.609616 5.759902 7.643152 5.135313 9.980433 6.659544 9.080465 6.363780 5.969905 1.996974 2.491190 0.000000 5.384677 9.996351 4.097413 4.853985 2.673862 5.842457 3.786397 8.244810 6.374448 10.601062 2.202515 3.434001 3.924759 7.132984 4.310230 8.233108 2.860145 4.644438 3.451501 3.920104 1.096429 2.152697 5.760051 9.609676 5.135391 7.643200 6.659670 9.980494 6.363877 9.080520 1.997122 5.969942 4.346756 5.015402 0.000000 7.549388 8.474515 5.851129 2.463603 5.020662 4.001082 6.105930 6.703392 8.742790 8.745221 3.452842 2.159973 6.357761 5.078667 6.768584 6.361175 4.767973 2.638588 3.910752 3.426614 2.184557 1.094403 8.219217 7.608024 7.500353 5.336449 9.141762 7.766294 8.795753 6.747524 4.409186 4.484295 5.004604 4.346759 2.491194 0.000000 5.939632 12.173610 2.232844 9.413583 2.783376 9.340501 4.605292 10.740517 5.306992 13.386702 4.336927 7.162525 2.151325 10.741719 3.431541 11.340394 2.842972 8.667737 5.031029 6.430584 5.354954 6.685192 3.945269 12.807360 1.091124 11.709161 3.472195 13.628482 2.205169 13.101486 3.775969 8.904481 4.668329 7.082611 5.331063 7.532833 0.000000 12.173793 5.939635 9.413560 2.232846 9.340556 2.783381 10.740666 4.605293 13.386856 5.306995 7.162534 4.336935 10.741786 2.151327 11.340506 3.431543 8.667743 2.842984 6.685179 5.354934 6.430614 5.031065 12.807479 3.945273 11.709199 1.091124 13.628573 3.472197 13.101541 2.205169 8.904563 3.775974 7.532804 5.331023 7.082654 4.668385 11.483614 0.000000 4.475643 16.183741 6.412035 12.505405 5.419083 12.946837 4.598373 14.667791 2.776651 17.290699 7.820114 10.580932 4.016208 14.345301 3.505506 15.125962 6.430895 12.036683 8.907465 10.219459 8.284103 9.680198 2.195670 16.590928 3.495278 15.130110 1.092076 17.265031 2.183252 16.564004 5.839585 12.671418 8.807688 11.053539 7.717515 10.202405 4.381870 14.710926 0.000000 16.183916 4.475646 12.505289 6.412039 12.946862 5.419083 14.667926 4.598374 17.290808 2.776654 10.580918 7.820109 14.345312 4.016208 15.126030 3.505505 12.036661 6.430900 9.680132 8.284033 10.219495 8.907512 16.590985 2.195670 15.130061 3.495279 17.265033 1.092076 16.563958 2.183252 12.671492 5.839581 10.202298 7.717388 11.053604 8.807776 14.710829 4.381871 18.355836 0.000000 5.930899 14.620758 4.731920 11.724176 4.682972 11.791296 5.261855 13.210846 4.624170 15.861021 6.704515 9.553912 3.436520 13.197078 3.903943 13.817613 5.200528 11.058369 7.509586 8.903129 7.542181 8.929328 3.417367 15.286308 2.176875 14.129781 2.149496 16.095665 1.095383 15.536233 5.477163 11.375200 7.156073 9.576896 7.280545 9.667623 2.499435 13.850975 2.511164 17.180809 0.000000 14.620982 5.930898 11.724115 4.731923 11.791349 4.682973 13.211022 5.261852 15.861197 4.624171 9.553911 6.704517 13.197139 3.436519 13.817734 3.903941 11.058363 5.200536 8.929290 7.542137 8.903164 7.509629 15.286434 3.417367 14.129796 2.176875 16.095747 2.149495 15.536266 1.095384 11.375296 5.477161 9.667557 7.280465 9.576954 7.156148 13.850941 2.499434 17.180896 2.511162 16.256366 0.000000 C20H12N6O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.3829999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,21,20,22,11,12,13,14,23,24,15,16,17,18,5,6,9,10,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.1,28.1/rA:42SSO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;;;s5;s6;s7s13;s8s14;s3s5s11;s4s6s12;s11;s12s19;s11;s12s21;s9s15;s10s16;s13;s14;s23;s24;s25s27;s26s28;s5;s6;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994233 0.0369471 0.0344733 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= 22578 NPrTT= 116104 LenC2= 15126 LenP2D= 46252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.39D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 293 293 293 293 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2041.84374944828 -2040.00430992989 1.839439518389 -2041.21439295723 -1.210083027348 -2037.35487970555 3.859513251680 -2042.56678911661 -5.211909411051 -2042.56055615574 0.006232960867 -2042.42044287376 0.140113281980 -2042.62262028287 -0.202177409112 -2042.63520349571 -0.012583212843 -2042.63537352337 -0.000170027659 -2042.63542529382 -0.000051770452 -2042.63554617003 -0.000120876204 -2042.63555801895 -0.000011848924 -2042.63555001779 0.000008001161 -2042.63555858857 -0.000008570774 -2042.63555939131 -0.000000802747 -2042.63555941082 -0.000000019509 -2042.63555941200 -0.000000001177 -2042.63555941211 -0.000000000111 -2042.63555941222 -0.000000000113 -2042.63555941 20 2.034654019207e+03 -1.016649921378e+04 3.403153882524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370066 IEndB= 370066 NGot= 939524096 MDV= 939286611 LenX= 939286611 LenY= 939170570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.24D+03 3.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.69D+03 9.21D+00. 126 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 3.75D+00 3.28D-01. 126 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 5.64D-03 1.16D-02. 120 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.60D-06 1.49D-04. 34 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.36D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.98D-14 1.65D-08. 2 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.97D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 663 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 599.426 -4.298 344.218 -0.002 0.001 129.537 1121.058 -4.451 925.533 -0.011 0.006 226.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.100S 2018-02-28T12:53:50.000+01:00 -88.18330 -88.18330 -18.75936 -18.75936 -14.06555 -14.06555 -14.06420 -14.06420 -14.05967 -14.05967 -10.02973 -10.02972 -9.98671 -9.98671 -9.98290 -9.98290 -9.97970 -9.97970 -9.94987 -9.94985 -9.94160 -9.94158 -9.93746 -9.93746 -9.93387 -9.93386 -9.93321 -9.93321 -9.92910 -9.92910 -7.78199 -7.78199 -5.80549 -5.80549 -5.79914 -5.79914 -5.79316 -5.79316 -0.97410 -0.97399 -0.94122 -0.94121 -0.88875 -0.88868 -0.83231 -0.83214 -0.81276 -0.79233 -0.79017 -0.73554 -0.71113 -0.71111 -0.70772 -0.70514 -0.69243 -0.63887 -0.62042 -0.61017 -0.60170 -0.58922 -0.57875 -0.57237 -0.55973 -0.53535 -0.53094 -0.52155 -0.51355 -0.48511 -0.47919 -0.46224 -0.45718 -0.44613 -0.44590 -0.44201 -0.43771 -0.43253 -0.42325 -0.42302 -0.41203 -0.40176 -0.40125 -0.39359 -0.39275 -0.37674 -0.36759 -0.36494 -0.36139 -0.35994 -0.35537 -0.35382 -0.35219 -0.35144 -0.33614 -0.32824 -0.32549 -0.31923 -0.31726 -0.29653 -0.29639 -0.27624 -0.27414 -0.27058 -0.27058 -0.26153 -0.26064 -0.25989 -0.25297 -0.22993 -0.22668 -0.21232 -0.21018 -0.14008 -0.13856 -0.11369 -0.06831 -0.06793 -0.06716 -0.06576 -0.04394 -0.04313 -0.03925 -0.02683 -0.02652 -0.02025 0.01770 0.05023 0.05802 0.08165 0.08511 0.08968 0.08974 0.09809 0.10194 0.12754 0.12854 0.13167 0.13347 0.13762 0.14022 0.14912 0.15389 0.15580 0.16167 0.16465 0.17057 0.18170 0.18329 0.19110 0.19870 0.20662 0.20793 0.22569 0.22790 0.23186 0.23316 0.23895 0.23945 0.24392 0.25217 0.25222 0.25688 0.25924 0.26217 0.26644 0.27032 0.28168 0.29075 0.29399 0.30264 0.30505 0.30738 0.31419 0.31462 0.31758 0.32095 0.32488 0.32937 0.33667 0.34325 0.34717 0.34805 0.35382 0.35754 0.35976 0.36251 0.36503 0.36804 0.37401 0.37402 0.37946 0.37954 0.38251 0.38591 0.38798 0.39046 0.39375 0.39686 0.39700 0.39980 0.40159 0.41043 0.41071 0.41843 0.42169 0.42627 0.43746 0.44077 0.44829 0.45127 0.45179 0.46345 0.47102 0.47450 0.47590 0.47916 0.49415 0.49628 0.51081 0.51090 0.52017 0.52869 0.53252 0.53852 0.55627 0.55770 0.56030 0.56222 0.56713 0.56936 0.58670 0.58958 0.59384 0.59975 0.60091 0.60185 0.61417 0.62239 0.62259 0.64547 0.65434 0.65589 0.65985 0.67436 0.68251 0.68440 0.70519 0.72103 0.72619 0.73856 0.73949 0.74603 0.75324 0.76128 0.77621 0.78073 0.78267 0.81634 0.85466 0.85709 0.88245 0.89749 0.91307 0.91898 0.92413 0.93087 0.93854 0.94680 0.96171 0.96172 0.97344 0.98097 0.99552 1.00819 1.02672 1.04874 1.06930 1.07931 1.07995 1.08612 1.12537 1.12964 1.13471 1.14976 1.15501 1.17129 1.20568 1.22216 1.27509 1.30653 1.31975 1.35609 1.35912 1.37226 1.37525 1.38140 1.40768 1.41257 1.43565 1.45066 1.46723 1.69965 1.70343 5.01179 5.01179 5.06736 5.06747 5.10413 5.10418 7.24313 7.24585 22.22912 22.27109 22.31446 22.46815 22.51435 22.53463 22.53765 22.54745 22.57080 22.57159 22.61919 22.62624 22.62795 22.64458 22.64989 22.65143 22.70992 22.73670 22.73713 22.76308 31.46612 31.46645 31.48017 31.48126 31.48954 31.49342 41.54253 41.54341 191.46527 191.46813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O N N N N N N C C 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 0.534988 0.534988 -0.259241 -0.259238 -0.470071 -0.470075 -0.468104 -0.468106 -0.396704 -0.396704 0.275319 0.275343 0.462359 0.462363 -0.082462 -0.082472 0.128114 0.128103 -0.364900 -0.341453 -0.341466 -0.364870 0.161576 0.161575 -0.354521 -0.354524 -0.338304 -0.338305 -0.169578 -0.169576 0.364860 0.364856 0.279978 0.223365 0.223375 0.279973 0.316356 0.316357 0.262687 0.262686 0.235726 0.235726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S O O N N N N N N C C C C C C C C C C C C C C C C C C C C 0.534988 0.534988 -0.259241 -0.259238 -0.105211 -0.105218 -0.468104 -0.468106 -0.396704 -0.396704 0.275319 0.275343 0.462359 0.462363 -0.082462 -0.082472 0.128114 0.128103 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