Gaussian 09 GINC-KIMIK2064 CBGUSER 000187667 EM64L-G09RevD.01 11-Oct-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 258.12349999999986 0 1 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22221.inp" -scrdir="/scratch/" chk=000187667.chk nprocshared=4 mem=3GB #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 000187667 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 14 9 18 33 18 19 34 19 9 10 13 14 15 28 11 14 20 12 21 22 13 23 24 25 26 16 18 27 17 29 30 19 31 32 1.2157 1.2094 1.3691 0.9969 1.2067 1.3765 0.9946 1.2088 1.3194 1.4989 1.5009 1.3962 1.4735 1.0311 1.5395 1.546 1.1209 1.5393 1.1104 1.1044 1.5362 1.1081 1.1036 1.1111 1.1116 1.5388 1.5329 1.136 1.5294 1.1145 1.1121 1.4968 1.1187 1.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 9 9 10 14 14 15 2 7 7 7 11 11 14 10 10 10 12 12 21 11 11 11 13 13 23 7 7 7 12 12 25 1 1 8 8 8 8 16 16 18 15 15 15 17 17 29 16 16 16 19 19 31 3 3 4 5 5 6 3 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 33 34 10 13 13 15 28 28 7 11 14 20 14 20 20 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 8 10 10 16 18 27 18 27 27 17 29 30 29 30 30 19 31 32 31 32 32 4 15 15 6 17 17 113.1705 112.7351 128.6684 119.5431 111.7616 120.9284 121.3674 116.3271 119.0716 105.0919 109.9924 109.6146 111.0283 111.3608 109.6625 106.6728 111.1029 110.4812 110.7308 111.186 106.7244 106.9229 110.0913 111.3544 110.6083 111.4757 106.4333 105.5067 109.8209 109.4551 112.2473 112.182 107.6064 121.9695 123.9856 113.9983 112.5603 107.2767 109.1419 109.7075 109.1775 108.9035 113.8454 109.3071 108.8278 110.0133 109.6845 104.7614 110.868 111.5186 111.5143 109.7444 109.0608 103.899 120.942 109.0933 129.9565 119.7065 109.7358 130.5564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 10 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 28 28 14 14 14 28 28 28 7 7 7 14 14 14 20 20 20 7 7 11 11 20 20 10 10 10 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 8 8 8 18 18 18 27 27 27 8 8 16 16 27 27 15 15 15 29 29 29 30 30 30 16 16 31 31 32 32 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 19 19 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 4 15 6 17 2 2 11 14 20 11 14 20 12 25 26 12 25 26 1 10 1 10 16 18 27 16 18 27 12 21 22 12 21 22 12 21 22 1 8 1 8 1 8 13 23 24 13 23 24 13 23 24 7 25 26 7 25 26 7 25 26 17 29 30 17 29 30 17 29 30 3 4 3 4 3 4 19 31 32 19 31 32 19 31 32 5 6 5 6 5 6 0.33 179.3883 -0.2391 179.3861 1.8166 179.7637 167.941 -72.4821 48.1662 -10.136 109.4409 -129.9108 179.3654 58.1904 -59.7344 -2.3603 -123.5353 118.5398 8.4854 -173.9054 174.5975 -7.7933 111.4441 -127.7835 -9.9376 -55.3377 65.4347 -176.7194 18.5444 139.3187 -102.425 -100.34 20.4344 138.6907 137.1513 -102.0744 16.1819 -106.7731 75.6729 9.1202 -168.4338 132.6074 -44.9466 -20.3949 99.8063 -142.3899 -141.407 -21.2058 96.598 100.1235 -139.6753 -21.8715 14.0044 133.5875 -105.0999 -105.8652 13.7179 135.0305 135.9231 -104.4938 16.8188 55.591 179.0488 -67.0793 -63.7771 59.6808 173.5526 176.9524 -59.5897 54.2821 128.507 -52.5467 -108.9327 70.0136 10.5059 -170.5478 165.5858 -71.8027 43.8537 42.5126 165.1241 -79.2195 -72.2148 50.3967 166.053 171.5161 -8.9123 47.8808 -132.5476 -65.325 114.2466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9182 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.54D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00086 0.00156 0.00218 0.00226 0.00402 0.00439 0.00509 0.00749 0.01229 0.02022 0.02075 0.02390 0.02693 0.02912 0.03587 0.03759 0.03849 0.03981 0.04476 0.04543 0.04594 0.04712 0.04835 0.04999 0.05235 0.05337 0.05490 0.05652 0.05820 0.06114 0.06190 0.06606 0.06873 0.06948 0.07490 0.08152 0.08495 0.09005 0.09374 0.10808 0.12078 0.12749 0.14403 0.15184 0.16006 0.16122 0.17409 0.19174 0.19713 0.20370 0.21465 0.21837 0.22517 0.23591 0.24482 0.25092 0.25456 0.25780 0.26019 0.26805 0.27003 0.27859 0.28713 0.28957 0.30067 0.30227 0.30426 0.31274 0.31511 0.31704 0.31722 0.31941 0.32213 0.32428 0.32454 0.32568 0.32735 0.32819 0.32984 0.33233 0.33333 0.35383 0.39220 0.42496 0.44110 0.47671 0.48241 0.48738 0.49883 0.53166 0.65694 0.69136 0.93944 0.98924 0.99951 RFO step: Lambda=-8.32433508D-09. 1 2 3 0.00233042 0.00000180 0.00000000 0.00000104 0.00000012 0.00000012 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 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 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 2.39877 2.46916 2.64019 1.88128 2.36003 2.64990 1.88250 2.36389 2.56075 2.83698 2.82023 2.59662 2.76952 1.95631 2.91528 2.94651 2.09109 2.93786 2.08021 2.08733 2.92458 2.08459 2.08242 2.08262 2.08880 2.94806 2.88328 2.09081 2.91302 2.08677 2.08581 2.86508 2.09712 2.08715 1.91174 1.90576 2.20229 2.09120 1.97836 2.11241 2.06564 2.10478 1.99632 1.78647 1.94149 1.87941 1.95960 1.99751 1.89611 1.81700 1.93073 1.91805 1.94843 1.93832 1.90985 1.82094 1.90699 1.96554 1.92737 1.94922 1.89313 1.79278 1.92243 1.90422 1.98442 1.95954 1.89735 2.16045 2.13536 1.98735 1.96596 1.89933 1.88752 1.94748 1.86652 1.89471 1.97414 1.89233 1.87804 1.92365 1.91930 1.87307 1.95252 1.93053 1.96289 1.86596 1.89521 1.85143 2.14333 1.93152 2.20818 2.12764 1.93997 2.21541 0.00628 3.13004 0.02633 -3.09706 0.11993 3.08916 2.74347 -1.44359 0.63219 -0.23533 1.86080 -2.34660 3.13399 1.01434 -1.06701 -0.15896 -2.27860 1.92322 0.02068 -3.12577 3.13399 -0.01246 1.49827 -2.61580 -0.56070 -1.61441 0.55471 2.60981 0.53024 2.62555 -1.54685 -1.55323 0.54208 2.65286 2.55794 -1.62994 0.48085 -1.92989 1.21648 0.06043 -3.07638 2.28754 -0.84928 -0.64587 1.41527 -2.76297 -2.72919 -0.66805 1.43689 1.41734 -2.80470 -0.69976 0.48710 2.56390 -1.55609 -1.56003 0.51677 2.67997 2.61499 -1.59139 0.57181 1.10119 -3.04293 -1.02223 -1.04117 1.09790 3.11859 -3.11070 -0.97164 1.04906 3.00362 -0.15662 -1.09956 2.02338 0.95308 -2.20717 -2.93510 -0.85695 1.20963 1.22655 -2.97849 -0.91190 -0.83504 1.24310 -2.97350 -2.75163 0.40929 1.41564 -1.70663 -0.57505 2.58587 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00004 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-0.00004 -0.00003 -0.00021 -0.00017 -0.00019 -0.00016 -0.00016 -0.00012 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00006 0.00004 0.00006 0.00009 0.00007 0.00009 0.00007 0.00006 0.00007 0.00018 0.00019 0.00016 0.00031 0.00032 0.00029 0.00034 0.00036 0.00032 0.00017 0.00011 0.00009 0.00002 0.00000 -0.00007 0.00011 0.00014 0.00011 0.00013 0.00015 0.00013 0.00006 0.00008 0.00006 -0.00018 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 0.00000 -0.00004 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00003 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-0.00015 0.00024 0.00021 -0.00238 -0.00241 -0.00236 -0.00276 -0.00278 -0.00273 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00030 -0.00027 -0.00030 -0.00027 -0.00027 -0.00024 0.00008 0.00007 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 -0.00008 -0.00007 -0.00012 -0.00005 -0.00005 -0.00009 -0.00005 -0.00005 -0.00009 0.00003 0.00003 0.00003 0.00012 0.00013 0.00012 0.00015 0.00016 0.00015 0.00016 0.00020 0.00014 0.00018 0.00004 0.00008 -0.00010 -0.00004 -0.00010 -0.00009 -0.00003 -0.00010 -0.00015 -0.00009 -0.00016 -0.00010 -0.00012 -0.00006 -0.00008 -0.00010 -0.00012 2.39879 2.46908 2.64010 1.88127 2.36005 2.64992 1.88250 2.36389 2.56083 2.83696 2.82018 2.59661 2.76956 1.95631 2.91531 2.94651 2.09109 2.93786 2.08021 2.08732 2.92460 2.08459 2.08242 2.08263 2.08880 2.94810 2.88321 2.09082 2.91301 2.08676 2.08581 2.86505 2.09711 2.08716 1.91178 1.90576 2.20224 2.09121 1.97839 2.11227 2.06583 2.10474 1.99632 1.78647 1.94151 1.87939 1.95956 1.99757 1.89609 1.81698 1.93075 1.91803 1.94844 1.93833 1.90985 1.82098 1.90696 1.96554 1.92736 1.94922 1.89313 1.79278 1.92244 1.90426 1.98439 1.95954 1.89734 2.16036 2.13536 1.98746 1.96598 1.89923 1.88767 1.94751 1.86642 1.89472 1.97406 1.89235 1.87800 1.92369 1.91935 1.87307 1.95253 1.93045 1.96288 1.86605 1.89521 1.85143 2.14337 1.93155 2.20810 2.12763 1.93999 2.21541 0.00628 3.13008 0.02623 -3.09718 0.11991 3.08907 2.74337 -1.44372 0.63203 -0.23535 1.86074 -2.34669 3.13413 1.01452 -1.06686 -0.15889 -2.27850 1.92330 0.02056 -3.12592 3.13423 -0.01225 1.49588 -2.61820 -0.56306 -1.61716 0.55194 2.60708 0.53020 2.62552 -1.54688 -1.55327 0.54205 2.65283 2.55791 -1.62996 0.48082 -1.93019 1.21621 0.06013 -3.07665 2.28727 -0.84952 -0.64580 1.41533 -2.76292 -2.72913 -0.66800 1.43693 1.41739 -2.80466 -0.69973 0.48702 2.56383 -1.55621 -1.56008 0.51672 2.67988 2.61495 -1.59144 0.57172 1.10122 -3.04289 -1.02220 -1.04105 1.09803 3.11872 -3.11056 -0.97148 1.04921 3.00378 -0.15643 -1.09942 2.02356 0.95311 -2.20709 -2.93520 -0.85699 1.20952 1.22646 -2.97852 -0.91200 -0.83520 1.24301 -2.97366 -2.75173 0.40917 1.41558 -1.70671 -0.57515 2.58575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008291 0.002331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.628329e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 14 9 18 33 18 19 34 19 9 10 13 14 15 28 11 14 20 12 21 22 13 23 24 25 26 16 18 27 17 29 30 19 31 32 1.2694 1.3066 1.3971 0.9955 1.2489 1.4023 0.9962 1.2509 1.3551 1.5013 1.4924 1.3741 1.4656 1.0352 1.5427 1.5592 1.1066 1.5546 1.1008 1.1046 1.5476 1.1031 1.102 1.1021 1.1053 1.56 1.5258 1.1064 1.5415 1.1043 1.1038 1.5161 1.1097 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 9 9 10 14 14 15 2 7 7 7 11 11 14 10 10 10 12 12 21 11 11 11 13 13 23 7 7 7 12 12 25 1 1 8 8 8 8 16 16 18 15 15 15 17 17 29 16 16 16 19 19 31 3 3 4 5 5 6 3 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 33 34 10 13 13 15 28 28 7 11 14 20 14 20 20 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 8 10 10 16 18 27 18 27 27 17 29 30 29 30 30 19 31 32 31 32 32 4 15 15 6 17 17 109.5345 109.192 126.1821 119.8168 113.3519 121.0321 118.3527 120.5951 114.3808 102.3569 111.2391 107.682 112.2767 114.449 108.6388 104.1064 110.6228 109.896 111.6368 111.0575 109.4264 104.3324 109.2626 112.617 110.4301 111.6819 108.4681 102.719 110.1469 109.1039 113.699 112.2736 108.7099 123.7849 122.3474 113.8671 112.641 108.8236 108.1472 111.5824 106.944 108.5586 113.1098 108.4228 107.6038 110.2173 109.9676 107.319 111.8709 110.6114 112.4651 106.9116 108.5873 106.0792 122.804 110.6679 126.5192 121.9047 111.1522 126.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 10 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 28 28 14 14 14 28 28 28 7 7 7 14 14 14 20 20 20 7 7 11 11 20 20 10 10 10 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 8 8 8 18 18 18 27 27 27 8 8 16 16 27 27 15 15 15 29 29 29 30 30 30 16 16 31 31 32 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 18 18 19 19 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 4 15 6 17 2 2 11 14 20 11 14 20 12 25 26 12 25 26 1 10 1 10 16 18 27 16 18 27 12 21 22 12 21 22 12 21 22 1 8 1 8 1 8 13 23 24 13 23 24 13 23 24 7 25 26 7 25 26 7 25 26 17 29 30 17 29 30 17 29 30 3 4 3 4 3 4 19 31 32 19 31 32 19 31 32 5 6 5 6 5 0.36 179.3382 1.5087 -177.4487 6.8713 176.996 157.1894 -82.7116 36.2221 -13.4832 106.6159 -134.4505 179.5643 58.1177 -61.1354 -9.1077 -130.5544 110.1925 1.1851 -179.0932 179.5645 -0.7138 85.8444 -149.8741 -32.1257 -92.4987 31.7828 149.5312 30.3807 150.4329 -88.6281 -88.9933 31.0589 151.9979 146.5592 -93.3885 27.5504 -110.5747 69.6991 3.4625 -176.2637 131.0661 -48.6601 -37.0059 81.0888 -158.3068 -156.3713 -38.2766 82.3277 81.2077 -160.6976 -40.0932 27.9087 146.9006 -89.1572 -89.3831 29.6088 153.5509 149.8282 -91.1799 32.7622 63.0938 -174.3468 -58.5694 -59.6545 62.9049 178.6823 -178.2303 -55.6708 60.1066 172.0948 -8.9739 -63.0001 115.9312 54.6072 -126.4615 -168.169 -49.0999 69.3067 70.2762 -170.6547 -52.2481 -47.8445 71.2246 -170.3688 -157.6569 23.4505 81.11 -97.7827 -32.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.12349999999986 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.377244 0.000000 4.284150 5.982223 0.000000 4.836294 4.671043 2.242653 0.000000 7.140463 4.618198 6.305329 4.966195 0.000000 6.647285 5.571895 5.565942 5.042394 2.237163 0.000000 3.363978 2.180413 6.509075 5.835164 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5.223649 5.336324 5.897576 6.626059 6.267373 3.919723 2.421060 3.087789 0.000000 4.297210 5.523559 9.048538 8.195824 8.817775 7.499779 3.310441 5.526793 4.537011 3.412466 2.224621 1.101970 2.206724 4.307289 6.663601 6.944141 7.361221 7.941897 7.768217 4.240848 2.736570 2.476913 1.789233 0.000000 4.376909 3.990797 8.010740 7.084007 6.404389 5.426102 2.138885 4.625222 2.765640 3.303164 3.387710 2.231766 1.102077 3.948584 5.685299 5.532027 5.426124 6.880772 5.579230 4.169621 4.217449 3.943714 2.432430 2.803305 0.000000 5.007507 3.959219 8.777500 7.478510 7.771836 7.047135 2.128105 5.161885 2.770943 3.159613 2.966307 2.216687 1.105344 4.397833 6.477008 6.695959 6.610156 7.510212 7.023605 3.709497 4.009289 2.990410 3.088440 2.442894 1.793846 0.000000 2.502900 4.903465 2.615809 3.198260 5.852555 4.956277 4.931292 2.093343 5.357138 4.107869 5.056336 5.676241 5.930798 2.595754 1.106406 2.159616 3.509677 2.150967 4.683528 4.392583 4.769931 5.948462 5.217314 6.701168 6.131986 6.902874 0.000000 3.237026 1.966964 3.991848 2.492471 5.358137 5.223822 2.884205 1.035232 2.766898 2.549163 4.064921 4.725449 4.305773 2.076258 2.182659 3.114925 3.216611 2.620275 4.558734 2.431932 4.437127 4.660387 4.797265 5.791936 4.663466 5.001279 2.996059 0.000000 4.182143 5.621686 2.661272 3.932755 3.977328 3.155183 5.884137 3.444472 5.978306 5.632556 6.683904 6.835414 6.749897 4.214089 2.177615 1.104272 2.184532 2.803344 2.873853 6.069760 6.600210 7.664341 6.210138 7.880030 6.554940 7.769106 2.438567 4.069202 0.000000 2.959553 4.775528 3.943710 4.438314 4.065983 2.618369 4.477524 2.737562 4.790606 4.363212 5.254470 5.181576 5.130236 3.054740 2.166465 1.103764 2.180962 3.483087 2.694992 5.041284 5.254163 6.288437 4.505137 6.199839 4.884518 6.190091 2.455431 3.477883 1.778594 0.000000 4.374986 3.098437 4.199495 3.569203 2.811994 3.020921 3.881163 2.705950 3.403481 4.315373 5.649719 5.635586 4.890931 3.627412 2.767750 2.193672 1.109749 3.298622 2.123460 4.644993 6.086213 6.432406 5.401583 6.695238 4.643248 5.689354 3.788447 2.569348 3.103295 2.606416 0.000000 5.360103 4.487192 3.234500 3.258230 2.478960 3.276858 5.549750 3.608773 5.062433 5.738550 7.108330 7.234951 6.619809 4.776576 2.949675 2.212975 1.104473 2.853462 2.141501 5.937743 7.385879 7.913678 6.903575 8.315716 6.379701 7.439402 3.907934 3.564248 2.514010 3.111850 1.769279 0.000000 5.943479 6.202000 0.995529 2.409194 6.031402 6.331990 7.346374 4.391335 7.165907 6.770040 8.061077 8.788490 8.641940 5.577918 3.277655 3.861626 4.279730 1.968043 5.524058 6.610549 7.960345 8.759459 8.492372 9.867310 8.788497 9.470885 3.541777 4.544934 3.548842 4.883016 4.803835 3.671526 0.000000 7.337526 6.418352 6.454020 6.655706 0.996177 2.394078 6.937092 6.226699 6.388166 7.680181 8.775673 8.279498 7.432922 6.956369 5.823736 4.470407 3.275121 6.214342 1.969049 8.186953 9.198390 9.631816 7.813132 9.188754 6.705851 8.175993 6.624144 6.228400 4.644116 4.631836 3.660576 3.446688 6.932142 0.000000 0.4425014 0.2468898 0.2046382 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9266 LenP2D= 29902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.63D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1003.92789711817 -1004.04613150011 -0.118234381944 -1004.18037605889 -0.134244558778 -1003.30030815968 0.880067899206 -1004.32989659477 -1.029588435086 -1004.37761267284 -0.047716078072 -1004.39874646164 -0.021133788799 -1004.40183246519 -0.003086003550 -1004.40232033464 -0.000487869455 -1004.40233560270 -0.000015268057 -1004.40234278870 -0.000007186001 -1004.40249911727 -0.000156328566 -1004.40249935310 -0.000000235830 -1004.40249939253 -0.000000039428 -1004.40249968928 -0.000000296748 -1004.40249969695 -0.000000007679 -1004.40249969765 -0.000000000697 -1004.40249969788 -0.000000000227 -1004.40249969791 -0.000000000027 -1004.40249969795 -0.000000000045 -1004.40249970 20 1.000964615724e+03 -5.390846264966e+03 1.866684732013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49193438e+00 -4.11490999e-01 1.86970897e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017757490 -0.031977679 -0.063189957 0.094481258 -0.038699329 0.058384601 0.004842862 -0.023087611 -0.020637641 0.017363350 0.019454096 0.066566933 -0.001530084 0.015462208 0.027109447 0.028753076 -0.004742438 -0.063938341 -0.032416405 -0.028031260 -0.018219284 -0.000457727 0.002952869 -0.005605685 -0.077401093 0.067792030 -0.043861968 0.003330858 -0.008916508 0.011118776 -0.003871791 -0.010497670 0.004460137 -0.005673107 -0.000222530 -0.011600164 0.001270678 0.014678558 0.001695943 0.029805219 0.025654249 0.061543971 -0.006257081 -0.010524079 -0.007514151 0.002745336 0.002464324 -0.012999671 -0.009086491 -0.006359929 0.010027103 -0.018496036 -0.010492180 -0.054485967 -0.020586675 0.004012040 0.045674528 0.001665299 0.004466019 -0.008220428 0.002682217 0.005069859 0.003000280 0.000939832 0.002296720 0.001367245 0.001671962 0.000914036 0.003081885 0.000634122 0.001077971 0.000461873 -0.000046801 -0.002186795 0.004763595 0.004218696 -0.002105806 -0.001228396 0.003366650 0.009121920 0.019220278 -0.008477124 -0.000187597 -0.001266317 -0.003063620 -0.000038421 0.003858923 0.000440442 -0.002692529 0.002790925 0.007602366 -0.000198674 -0.004063551 0.000456275 0.004736527 -0.006673508 -0.000846058 0.003784832 0.001914814 -0.000302917 -0.002977221 -0.003536228 0.094481258 0.024151347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.43632963019 -1004.43634370948 -0.000014079292 -1004.43633917004 0.000004539442 -1004.43634392494 -0.000004754894 -1004.43634409588 -0.000000170940 -1004.43634410528 -0.000000009402 -1004.43634410714 -0.000000001858 -1004.43634410733 -0.000000000190 -1004.43634410736 -0.000000000030 -1004.43634411 9 1.000048534700e+03 -5.389192890538e+03 1.866403328365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.829493 -18.815025 -18.786859 -18.783639 -18.772234 -18.751012 -14.119092 -14.087788 -14.035740 -10.056018 -10.044144 -10.015983 -9.973375 -9.971865 -9.960084 -9.924709 -9.921282 -9.920732 -9.917982 -1.046109 -1.036959 -1.021324 -0.964136 -0.957144 -0.941067 -0.898842 -0.862970 -0.766339 -0.748918 -0.713528 -0.690879 -0.645682 -0.616372 -0.594402 -0.559544 -0.556907 -0.538009 -0.526620 -0.497210 -0.473507 -0.465885 -0.460712 -0.441997 -0.437010 -0.435900 -0.424564 -0.422731 -0.411196 -0.407458 -0.400993 -0.393223 -0.382518 -0.372567 -0.366208 -0.362123 -0.354817 -0.350004 -0.340820 -0.334214 -0.330435 -0.326257 -0.318695 -0.313968 -0.311888 -0.294659 -0.280894 -0.253566 -0.250067 -0.238809 -0.234217 -0.218364 -0.198532 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2.729715 2.780167 2.776548 2.932996 2.832534 2.828584 3.295246 2.809880 3.062502 3.098900 3.005948 2.925427 2.936596 3.553953 3.893776 4.796150 4.838444 4.881165 5.155479 5.184597 5.108792 57.407423 57.411118 57.402646 57.406396 57.405537 57.409011 57.392273 57.394062 57.371767 57.376394 80.098050 80.053058 80.073304 105.854332 105.854108 105.849145 105.842513 105.842157 105.843951 1.000048534700D+03 PT20010.900S 2017-10-11T23:25:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.215265 -0.273668 -0.402730 -0.204181 -0.413337 -0.211338 -0.115928 -0.414107 0.055020 -0.268397 -0.477237 -0.473868 -0.335003 0.243436 -0.185134 -0.396311 -0.544598 0.158406 0.169962 0.296490 0.274321 0.238207 0.257394 0.239237 0.252456 0.245523 0.304873 0.366779 0.244770 0.244192 0.292239 0.294445 0.377983 0.375365 0.00000 -18.75101 -14.11909 -14.08779 -14.03574 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85919 0.97258 0.86012 1.29921 1.04401 1.03423 0.44754 0.38424 0.22572 1.13270 0.85900 0.98172 0.93962 1.01027 1.16493 1.13024 0.33782 0.35278 0.40402 1.13236 0.85937 0.95444 0.88842 1.04968 1.20605 1.19044 0.27202 0.44404 0.41107 1.13255 0.85912 0.97909 0.85337 1.24138 1.07534 1.05452 0.43234 0.39005 0.20059 1.13239 0.85935 0.95614 0.88913 1.18976 1.05033 1.20063 0.43312 0.26947 0.43302 1.13255 0.85916 0.97822 0.85093 1.09084 1.23502 1.04800 0.38702 0.41291 0.23912 1.15948 0.83073 0.85545 0.67624 1.03666 0.95034 1.00832 0.26077 0.13284 0.18272 1.15916 0.83108 0.82390 0.73309 0.94821 1.14499 1.02226 0.08950 0.46051 0.18706 1.16044 0.82968 0.95587 0.85243 0.81136 1.08076 0.80650 0.12935 0.19729 0.12156 1.17435 0.81398 0.72994 0.66129 0.89647 0.76996 0.93143 0.08673 0.02968 0.17883 1.17427 0.81423 0.72401 0.65556 0.86357 0.89843 0.90772 0.13259 0.14183 0.16079 1.17428 0.81427 0.72470 0.63710 0.93594 0.83027 0.90063 0.24850 0.06443 0.14411 1.17434 0.81427 0.73967 0.61263 0.85103 0.89675 0.88089 0.12602 0.11050 0.13945 1.17455 0.81415 0.79115 0.23232 0.87690 0.74918 0.85529 0.06968 0.16369 0.02926 1.17429 0.81408 0.73056 0.61773 0.80072 0.91733 0.90038 0.01912 0.10543 0.07592 1.17428 0.81422 0.72452 0.64178 0.93406 0.84179 0.88779 0.19294 0.05586 0.12381 1.17420 0.81420 0.72484 0.65147 0.94233 0.85148 0.90591 0.20936 0.07187 0.13861 1.17467 0.81387 0.80815 0.25960 0.80523 0.74500 0.87406 0.12500 0.17660 0.08907 1.17472 0.81394 0.81212 0.23981 0.73017 0.85764 0.82338 0.14622 0.12341 0.09442 0.50740 0.18084 0.50705 0.22117 0.51410 0.25272 0.51142 0.21996 0.51300 0.25183 0.51268 0.22881 0.51207 0.24247 0.50345 0.19217 0.46570 0.15531 0.51043 0.24304 0.50791 0.21903 0.50227 0.22803 0.50767 0.23256 0.47106 0.14038 0.47287 0.14858 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.259356 -0.313103 -0.407901 -0.218376 -0.413336 -0.233756 -0.093559 -0.399767 0.054754 -0.272659 -0.473002 -0.474218 -0.345551 0.243822 -0.155571 -0.391047 -0.484276 0.128737 0.184174 0.311757 0.271775 0.233180 0.268617 0.235169 0.258506 0.245459 0.304380 0.378988 0.246530 0.273054 0.269704 0.259765 0.388556 0.378551 0.00000 -5.66191270e-01 -4.11984181e-02 -2.37198664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4391 -0.1047 -0.6029 1.5638 -80.8326 -104.1669 -134.4945 -5.0691 -0.3809 -3.2210 25.6654 2.3311 -27.9965 -5.0691 -0.3809 -3.2210 -0.7737 72.4657 -77.7145 49.9839 13.4205 -4.5071 -3.1931 10.1341 -11.6206 5.9532 -3700.3524 -1644.3457 -1141.0995 -117.4181 113.9964 55.1639 65.0048 101.2419 126.8177 -767.5261 -910.2986 -568.4308 -56.7244 43.6565 -16.7006 0 -1004.4363441 7.415E-9 8.431E-6 19.0815791,1.7331115,-20.8146905,-3.7687506,-0.2831836,-2.3947159 C01 [X(C10H15N3O6)] -0.5661913 -0.0411984 -0.2371987 @ 0.000002106 0.000004141 -0.000000100 -0.000018017 0.000017187 -0.000007065 -0.000019000 0.000002448 0.000008440 -0.000006069 -0.000002453 0.000004415 0.000002295 -0.000002979 0.000004326 0.000002489 -0.000001508 0.000002711 -0.000022714 -0.000003297 -0.000023869 0.000000123 -0.000002913 0.000003461 0.000033076 -0.000011911 0.000027033 -0.000003371 0.000003418 0.000009229 -0.000001988 0.000002019 -0.000014603 0.000000113 0.000005399 0.000001603 0.000010330 -0.000000853 0.000013114 0.000001469 0.000002188 -0.000008599 0.000000583 -0.000010343 0.000015642 0.000009659 -0.000001330 -0.000013407 -0.000002236 0.000010402 0.000003409 0.000011425 -0.000005434 -0.000021994 0.000003672 -0.000008747 0.000009354 0.000001039 0.000001124 -0.000002380 -0.000003998 0.000004263 -0.000003960 0.000000329 0.000003987 -0.000002208 0.000002808 0.000003526 0.000002414 0.000001156 0.000007264 -0.000000073 0.000001996 0.000003716 0.000001365 0.000000457 0.000004835 0.000000012 -0.000004389 0.000003417 -0.000004461 -0.000005624 -0.000008903 -0.000006024 -0.000001750 0.000000716 0.000000325 -0.000000343 0.000000999 0.000000849 0.000001624 -0.000006074 -0.000000575 0.000000687 -0.000006105 0.000001829 -0.000003609 -0.000005116 -0.000005725 0.000005671 -0.000003085 0.000005511 258.12349999999986 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000187667 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.12349999999986 0 1 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24757.inp" -scrdir="/scratch/" chk=000187667-Freq.chk nprocshared=4 mem=3GB #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 000187667 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000341 0.000083 0.082460 0.029653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.416849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.3047196023 220 516 220 72 72 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 34 34 34 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 0 258.12349999999986 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531313 0.000000 5.054487 5.766571 0.000000 4.879340 3.958576 2.324272 0.000000 6.714984 5.644197 5.575617 5.672552 0.000000 5.364629 5.843776 5.575677 6.055809 2.320623 0.000000 3.450178 2.237259 6.669619 5.372402 6.348247 5.738569 0.000000 2.332214 2.835149 3.665259 2.774674 5.402913 4.865278 3.063893 0.000000 4.431563 1.306622 6.608015 5.059111 5.761460 5.653194 1.355089 3.324660 0.000000 2.482036 2.784548 6.079973 4.881816 7.000942 6.228970 1.501267 2.460291 2.547948 0.000000 2.846449 4.193575 7.316018 6.316670 8.192705 7.115197 2.371703 3.806171 3.664710 1.542699 0.000000 3.354720 4.588967 7.972842 7.127112 7.849690 6.591168 2.374751 4.441649 3.673649 2.442523 1.554648 0.000000 4.021647 3.622424 7.893875 6.794515 7.013385 6.108221 1.492401 4.310447 2.464682 2.501444 2.450156 1.547622 0.000000 1.269376 3.291712 4.783956 4.072055 6.246890 5.291842 2.526057 1.374072 3.334609 1.559227 2.575810 3.254578 3.491630 0.000000 2.842669 4.049899 2.405136 2.481033 4.987508 4.410143 4.415603 1.465565 4.598073 3.848554 5.046835 5.582736 5.544385 2.472296 0.000000 3.471941 4.577585 2.968779 3.530824 3.736146 2.915290 4.795465 2.518316 4.879625 4.630794 5.744977 5.877442 5.696700 3.303240 1.560046 0.000000 4.558306 4.130906 3.627196 3.637908 2.408185 2.478448 4.787030 3.090778 4.463829 5.035764 6.305867 6.295297 5.727690 4.055298 2.587998 1.541506 0.000000 4.218616 4.403231 1.397128 1.248874 5.278934 5.296379 5.385515 2.432863 5.286229 4.826107 6.157026 6.857954 6.685108 3.677231 1.525764 2.552021 3.069753 0.000000 5.427915 5.147679 4.877813 5.137920 1.402269 1.250918 5.507970 4.386977 5.186525 6.003068 7.110053 6.781801 6.143770 5.101424 3.921889 2.533009 1.516133 4.529241 0.000000 3.231960 2.547125 6.050277 4.530471 7.427386 6.937559 2.118353 2.651994 2.720824 1.106557 2.239967 3.388997 3.303281 2.181404 4.074043 5.093953 5.411357 4.730604 6.541293 0.000000 2.469133 4.971875 7.183216 6.450887 8.607820 7.354142 3.303082 3.964029 4.588777 2.188136 1.100798 2.211496 3.405785 2.637111 5.001288 5.779035 6.586515 6.152802 7.424045 2.811279 0.000000 3.870633 4.494797 8.085317 6.865306 9.030416 8.098840 2.858921 4.580414 3.992362 2.181692 1.104565 2.207034 2.879048 3.479273 5.903698 6.705285 7.174567 6.868895 8.024724 2.426192 1.800175 0.000000 2.869500 4.988829 7.610533 7.081614 7.435835 5.921795 2.875553 4.312041 4.134627 2.846976 2.182962 1.103118 2.191771 3.108588 5.223649 5.336324 5.897576 6.626059 6.267372 3.919724 2.421061 3.087790 0.000000 4.297210 5.523559 9.048538 8.195824 8.817775 7.499778 3.310441 5.526793 4.537011 3.412466 2.224621 1.101970 2.206724 4.307289 6.663601 6.944141 7.361221 7.941897 7.768216 4.240849 2.736570 2.476913 1.789234 0.000000 4.376909 3.990797 8.010740 7.084007 6.404388 5.426101 2.138884 4.625222 2.765640 3.303164 3.387711 2.231766 1.102077 3.948584 5.685299 5.532027 5.426124 6.880772 5.579229 4.169621 4.217449 3.943713 2.432431 2.803305 0.000000 5.007506 3.959218 8.777500 7.478509 7.771836 7.047135 2.128104 5.161884 2.770943 3.159613 2.966307 2.216687 1.105344 4.397832 6.477007 6.695959 6.610156 7.510211 7.023605 3.709497 4.009288 2.990409 3.088440 2.442894 1.793846 0.000000 2.502900 4.903465 2.615809 3.198261 5.852554 4.956276 4.931292 2.093343 5.357137 4.107868 5.056336 5.676241 5.930797 2.595755 1.106407 2.159617 3.509677 2.150967 4.683528 4.392583 4.769931 5.948463 5.217315 6.701169 6.131986 6.902874 0.000000 3.237026 1.966964 3.991848 2.492471 5.358137 5.223822 2.884205 1.035232 2.766897 2.549163 4.064921 4.725449 4.305773 2.076259 2.182658 3.114926 3.216611 2.620275 4.558734 2.431932 4.437127 4.660388 4.797266 5.791936 4.663466 5.001279 2.996059 0.000000 4.182143 5.621686 2.661272 3.932756 3.977328 3.155183 5.884138 3.444473 5.978306 5.632555 6.683904 6.835414 6.749897 4.214089 2.177615 1.104272 2.184532 2.803345 2.873853 6.069760 6.600211 7.664341 6.210138 7.880031 6.554940 7.769105 2.438567 4.069202 0.000000 2.959553 4.775528 3.943710 4.438314 4.065982 2.618368 4.477525 2.737563 4.790607 4.363212 5.254471 5.181577 5.130236 3.054741 2.166465 1.103764 2.180962 3.483087 2.694991 5.041284 5.254164 6.288438 4.505137 6.199839 4.884518 6.190092 2.455431 3.477884 1.778594 0.000000 4.374986 3.098438 4.199495 3.569202 2.811994 3.020921 3.881163 2.705950 3.403481 4.315372 5.649720 5.635587 4.890931 3.627411 2.767749 2.193672 1.109748 3.298621 2.123460 4.644993 6.086213 6.432406 5.401584 6.695238 4.643248 5.689354 3.788447 2.569348 3.103295 2.606416 0.000000 5.360102 4.487191 3.234500 3.258229 2.478961 3.276858 5.549750 3.608773 5.062433 5.738550 7.108329 7.234951 6.619809 4.776576 2.949674 2.212975 1.104473 2.853462 2.141502 5.937742 7.385879 7.913678 6.903575 8.315716 6.379701 7.439401 3.907933 3.564248 2.514010 3.111849 1.769279 0.000000 5.943479 6.202000 0.995530 2.409194 6.031401 6.331989 7.346374 4.391336 7.165907 6.770040 8.061077 8.788490 8.641939 5.577919 3.277655 3.861626 4.279729 1.968043 5.524058 6.610548 7.960345 8.759459 8.492372 9.867310 8.788497 9.470884 3.541777 4.544934 3.548842 4.883016 4.803834 3.671526 0.000000 7.337526 6.418352 6.454019 6.655706 0.996177 2.394078 6.937093 6.226700 6.388166 7.680181 8.775673 8.279498 7.432923 6.956368 5.823735 4.470406 3.275121 6.214342 1.969049 8.186953 9.198391 9.631816 7.813132 9.188754 6.705851 8.175993 6.624144 6.228400 4.644116 4.631836 3.660576 3.446689 6.932142 0.000000 C10H15N3O6 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 0 258.12349999999986 AuxInfo=1/0/N:12,11,16,17,13,15,10,19,14,18,8,9,7,5,6,1,3,4,2/CRV:8.3,9.3,10.3,12.2,15.1,16.1,18.1,19.1/rA:34O1O1OO1OO1NNN2CCCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s3s4s15;s5s6s17;s10;s11;s11;s12;s12;s13;s13;s15;s8;s16;s16;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4425014 0.2468898 0.2046382 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= 10440 NPrTT= 53745 LenC2= 9266 LenP2D= 29902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.63D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1003.92711218668 -1003.98026335488 -0.053151168197 -1003.97737987461 0.002883480267 -1001.40653447899 2.570845395624 -1001.40656261869 -0.000028139706 -1001.13639391005 0.270168708647 -1000.46815460353 0.668239306513 -990.504927978196 9.963226625338 -1003.44979344039 -12.944865462194 -1003.23059106174 0.219202378654 -1004.21181849772 -0.981227435981 -1004.11456877479 0.097249722926 -1004.21487078089 -0.100302006095 -1004.43487122880 -0.220000447918 -1004.43505765580 -0.000186426993 -1004.43620634613 -0.001148690335 -1004.43630860975 -0.000102263617 -1004.43633506839 -0.000026458639 -1004.43633762834 -0.000002559952 -1004.43633826622 -0.000000637881 -1004.43633839224 -0.000000126019 -1004.43633840114 -0.000000008897 -1004.43633840248 -0.000000001338 -1004.43633840282 -0.000000000346 -1004.43633840293 -0.000000000107 -1004.43633840288 0.000000000051 -1004.43633840 26 1.000048375980e+03 -5.389192523252e+03 1.866403089267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.89D+02 8.23D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.74D+02 4.14D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.61D-01 5.75D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.18D-04 2.31D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 5.52D-08 2.02D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.97D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.30D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.914 -9.499 134.556 14.328 -0.025 140.913 250.110 -23.526 210.952 55.088 -13.132 342.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.200S 2017-10-11T23:36:22.000+02:00 -18.82950 -18.81502 -18.78687 -18.78365 -18.77223 -18.75103 -14.11909 -14.08779 -14.03576 -10.05603 -10.04414 -10.01601 -9.97338 -9.97186 -9.96008 -9.92470 -9.92128 -9.92073 -9.91797 -1.04611 -1.03697 -1.02132 -0.96415 -0.95715 -0.94107 -0.89884 -0.86298 -0.76634 -0.74892 -0.71353 -0.69088 -0.64568 -0.61637 -0.59441 -0.55954 -0.55691 -0.53801 -0.52663 -0.49721 -0.47351 -0.46588 -0.46071 -0.44200 -0.43701 -0.43590 -0.42457 -0.42273 -0.41120 -0.40746 -0.40099 -0.39322 -0.38252 -0.37257 -0.36621 -0.36213 -0.35482 -0.35001 -0.34082 -0.33421 -0.33044 -0.32626 -0.31869 -0.31397 -0.31189 -0.29467 -0.28089 -0.25357 -0.25007 -0.23881 -0.23423 -0.21837 -0.19853 -0.10394 -0.07010 -0.05686 -0.04363 0.02079 0.03487 0.06333 0.06692 0.07740 0.08413 0.08675 0.08993 0.10269 0.10544 0.11517 0.12030 0.12589 0.13031 0.13476 0.14378 0.14966 0.15331 0.15550 0.17024 0.17465 0.17813 0.17918 0.19051 0.20518 0.20672 0.20930 0.21804 0.22005 0.22990 0.24307 0.24526 0.25642 0.26622 0.27017 0.27476 0.29262 0.30046 0.30399 0.31421 0.32732 0.33276 0.34199 0.34780 0.36424 0.36749 0.37159 0.38142 0.38680 0.39506 0.39732 0.40967 0.42120 0.42801 0.43527 0.44811 0.45937 0.46232 0.47243 0.47475 0.48756 0.50119 0.51177 0.52505 0.53803 0.55145 0.55993 0.57467 0.59045 0.60096 0.61856 0.63017 0.64574 0.65255 0.66983 0.69367 0.71958 0.72634 0.73468 0.76268 0.77951 0.78428 0.79001 0.79622 0.81277 0.81736 0.83307 0.85417 0.86135 0.87816 0.88542 0.90458 0.91611 0.92219 0.93308 0.95078 0.97312 0.97719 0.99342 1.01021 1.02994 1.05135 1.06471 1.07818 1.08601 1.12284 1.13635 1.15540 1.16326 1.16712 1.21145 1.24637 1.26010 1.26924 1.30689 1.37689 1.41188 1.44869 1.49523 1.55391 1.59371 1.61317 1.67739 1.69405 1.72268 22.33948 22.40597 22.43001 22.48990 22.56121 22.57715 22.60245 22.61413 22.64632 22.65143 31.27978 31.44817 31.50808 41.44422 41.44663 41.46819 41.51354 41.52566 41.55116 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.259255 -0.313086 -0.407891 -0.218391 -0.413321 -0.233753 -0.093720 -0.399662 0.054766 -0.272500 -0.472956 -0.474274 -0.345402 0.243306 -0.155336 -0.390956 -0.484246 0.128681 0.184149 0.311767 0.271748 0.233161 0.268623 0.235156 0.258487 0.245457 0.304358 0.379017 0.246514 0.273012 0.269716 0.259730 0.388556 0.378543 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 O O O O O O N N N C C C C C C C C C C -0.259255 -0.313086 -0.019334 -0.218391 -0.034778 -0.233753 -0.093720 -0.020645 0.054766 0.039267 0.031953 0.029506 0.158543 0.243306 0.149022 0.128570 0.045199 0.128681 0.184149 0.00000 -5.52519010e-01 1.67870026e-02 -2.69976590e-01 1.58913692e+02 -9.49855789e+00 1.34556010e+02 1.43282323e+01 -2.51729339e-02 1.40913462e+02 -9.3379 -3.8362 -0.0008 -0.0006 -0.0004 4.4582 14.1776 19.2487 25.7699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7414 19.1686 25.7541 44.9467 52.5756 69.5309 74.2153 86.1921 101.0194 131.2030 142.4922 180.5091 212.7051 223.2602 239.7785 265.7625 284.7661 326.8583 338.7310 415.3106 420.5943 442.6410 486.6373 508.5532 526.7885 558.0627 580.3946 592.0056 629.7620 641.8607 653.5663 689.4595 720.7024 737.4503 767.8049 780.0515 807.6747 841.0362 862.9151 869.6669 895.6709 912.8812 921.3492 957.1630 993.9560 1021.3037 1039.6292 1068.5744 1073.4968 1085.3794 1090.4097 1130.4251 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