Gaussian 09 GINC-KIMIK2019 CBGUSER 000230390 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000230390.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 000230390 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 7 29 8 30 10 31 11 34 9 12 24 14 8 9 20 10 21 14 22 11 23 25 26 13 27 28 15 16 17 32 18 33 19 35 19 36 37 1.4299 0.9907 1.4335 0.9971 1.436 0.9828 1.4271 0.9834 1.4986 1.5001 1.0306 1.1543 1.5479 1.5597 1.1144 1.546 1.1151 1.4672 1.1346 1.5334 1.1182 1.1035 1.1167 1.5086 1.1128 1.1185 1.4019 1.403 1.3981 1.0884 1.397 1.0902 1.3983 1.089 1.399 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 11 9 9 12 1 1 1 8 8 9 2 2 2 7 7 10 5 5 5 7 7 14 3 3 3 8 8 11 4 4 4 10 10 25 5 5 5 13 13 27 12 12 15 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 3 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 31 34 12 24 24 8 9 20 9 20 20 7 10 21 10 21 21 7 14 22 14 22 22 8 11 23 11 23 23 10 25 26 25 26 26 13 27 28 27 28 28 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 110.2676 110.3825 111.3329 110.1857 113.1111 109.0415 109.5064 104.4573 112.0276 107.9999 110.785 111.3418 110.0928 105.0738 109.6805 106.57 112.6588 110.6286 111.8268 107.0099 109.6677 113.6953 110.716 107.7696 107.9805 106.74 111.9549 101.8228 112.8617 112.1757 110.7044 110.2323 109.688 103.2998 112.6209 111.2182 109.3749 109.9692 113.0444 106.9217 110.9082 109.893 105.9244 120.2694 119.9096 119.8204 119.9368 120.378 119.6846 120.0078 119.7481 120.244 120.2 119.824 119.976 120.1387 119.8781 119.983 119.8959 120.0633 120.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 6 6 14 14 9 9 11 11 -1 -2 179.9264 estimate D2E/DX2|estimate D2E/DX2 180.9778 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 29 29 29 30 30 30 31 31 31 34 34 34 12 12 12 24 24 24 9 9 9 24 24 24 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 2 2 2 7 7 7 21 21 21 3 3 3 8 8 8 23 23 23 5 5 27 27 28 28 12 12 16 16 12 12 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 10 10 10 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 20 7 10 21 8 11 23 10 25 26 7 14 22 7 14 22 13 27 28 13 27 28 2 10 21 2 10 21 2 10 21 5 14 22 5 14 22 5 14 22 3 11 23 3 11 23 3 11 23 4 25 26 4 25 26 4 25 26 15 16 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 159.2765 39.3006 -82.107 -137.0162 -15.6804 105.5445 70.8341 -53.1298 -171.4133 57.8627 -66.6964 176.7753 173.6444 53.5003 -67.4877 -64.2585 175.5974 54.6095 153.569 29.014 -87.1585 31.7324 -92.8226 151.0049 -171.9911 68.6432 -57.3476 -51.1845 -170.5503 63.459 71.691 -47.6748 -173.6656 -68.3417 51.1295 169.0189 175.4503 -65.0786 52.8108 51.8539 171.325 -70.7856 40.6991 164.102 -70.0109 157.3537 -79.2434 46.6438 -77.304 46.0988 171.986 -75.2752 47.5825 170.765 164.2613 -72.881 50.3015 37.587 160.4447 -76.3729 -117.0337 63.2477 8.745 -170.9736 125.5263 -54.1924 -179.5135 0.1982 0.2054 179.9171 179.682 -0.4578 -0.0379 179.8223 -0.2249 179.7544 -179.9386 0.0407 -0.1109 -179.9792 -179.9704 0.1613 0.0761 179.9961 -179.9031 0.0169 0.0922 -179.8278 179.9603 0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9540 LenP2D= 30399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00209 0.00315 0.00330 0.00404 0.00522 0.00663 0.01089 0.01288 0.01475 0.01569 0.01925 0.02047 0.02089 0.02091 0.02105 0.02109 0.02112 0.02115 0.02118 0.02295 0.03728 0.04438 0.04662 0.04852 0.05001 0.05038 0.05118 0.05407 0.05509 0.05934 0.06210 0.06420 0.06759 0.07275 0.07548 0.07696 0.08422 0.09597 0.09632 0.11591 0.11774 0.12992 0.14065 0.15650 0.15791 0.15986 0.15995 0.16000 0.16001 0.16006 0.16134 0.16307 0.17017 0.17297 0.18397 0.19268 0.19957 0.20274 0.21826 0.21991 0.22021 0.22064 0.22604 0.23474 0.23721 0.24776 0.24927 0.28305 0.29125 0.29829 0.29985 0.30445 0.31511 0.31685 0.31808 0.32053 0.32155 0.32299 0.32479 0.33116 0.33768 0.34782 0.34916 0.34937 0.34963 0.34991 0.35248 0.36178 0.39143 0.41270 0.41635 0.41676 0.42345 0.42753 0.42947 0.45369 0.45709 0.45868 0.46788 0.48080 0.50062 0.50671 0.50837 1.26662 RFO step: Lambda=-1.19028777D-07. 1 2 3 0.00208758 0.00000213 0.00000000 0.00000132 0.00000007 0.00000007 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 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 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 2.74814 1.89976 2.77876 1.88278 2.83685 1.88064 2.76868 1.87682 2.82521 2.82371 1.95099 2.25279 2.90046 2.96293 2.10698 2.91956 2.10359 2.79742 2.09968 2.89757 2.08690 2.10727 2.07700 2.87555 2.10417 2.09037 2.67659 2.68188 2.67318 2.07348 2.66724 2.07116 2.67037 2.07051 2.67535 2.07065 2.07055 1.82291 1.85552 1.89057 1.88124 2.03635 1.91190 1.92500 1.91574 1.90138 1.93908 1.96303 1.89193 1.85230 1.83360 1.90114 1.92809 1.99216 1.90034 1.90742 1.84273 1.92272 1.99954 1.93943 1.88925 1.87090 1.87613 1.90812 1.78995 2.03261 1.92265 1.91814 1.93006 1.94063 1.86366 1.91367 1.92770 1.88724 1.92945 1.95409 1.87038 1.91372 1.92757 1.86733 2.10524 2.10165 2.07625 2.10569 2.08705 2.09044 2.10347 2.08100 2.09872 2.09482 2.09249 2.09588 2.09737 2.09224 2.09356 2.08878 2.09728 2.09712 3.12871 3.17495 2.72350 0.56705 -1.46742 -2.74142 -0.60018 1.49507 1.24095 -0.98040 -3.01538 0.79527 -1.33502 2.89318 2.97033 0.87490 -1.23586 -1.11072 3.07703 0.96627 3.12874 0.98947 -1.05293 0.93314 -1.20613 3.03466 -3.05149 1.15033 -0.98597 -0.93162 -3.01299 1.13389 1.11091 -0.97046 -3.10677 -0.88643 1.19799 -3.03524 -3.01446 -0.93004 1.11991 1.20274 -2.99603 -0.94608 0.84256 2.98915 -1.09493 2.88535 -1.25126 0.94785 -1.26542 0.88117 3.08027 -1.07006 1.07599 -3.12919 3.08325 -1.05389 1.02412 0.88189 3.02793 -1.17724 -2.14267 1.00973 0.02001 -3.11078 2.07353 -1.05725 -3.12816 0.00921 0.00278 3.14016 3.13089 -0.01013 -0.00008 -3.14109 -0.00344 3.13913 -3.14081 0.00176 -0.00196 -3.13817 3.13904 0.00283 0.00137 -3.14147 -3.14121 -0.00086 0.00131 -3.13903 3.13752 -0.00283 -0.00007 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00008 -0.00001 0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 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1.88061 2.76860 1.87676 2.82520 2.82342 1.95096 2.25281 2.90060 2.96296 2.10694 2.91961 2.10354 2.79735 2.09964 2.89751 2.08688 2.10729 2.07703 2.87563 2.10417 2.09040 2.67660 2.68186 2.67320 2.07348 2.66724 2.07116 2.67037 2.07052 2.67536 2.07065 2.07055 1.82266 1.85522 1.89051 1.88137 2.03675 1.91189 1.92520 1.91607 1.90120 1.93908 1.96291 1.89176 1.85243 1.83345 1.90119 1.92799 1.99195 1.90064 1.90751 1.84265 1.92277 1.99962 1.93943 1.88904 1.87103 1.87628 1.90835 1.78981 2.03230 1.92286 1.91804 1.93027 1.94054 1.86372 1.91359 1.92746 1.88737 1.92959 1.95424 1.87046 1.91360 1.92742 1.86722 2.10510 2.10179 2.07624 2.10569 2.08708 2.09041 2.10347 2.08098 2.09874 2.09482 2.09249 2.09588 2.09737 2.09227 2.09354 2.08877 2.09731 2.09711 3.12856 3.17526 2.72241 0.56603 -1.46850 -2.73925 -0.59831 1.49702 1.24218 -0.97904 -3.01393 0.79651 -1.33377 2.89429 2.97017 0.87475 -1.23629 -1.11029 3.07747 0.96643 3.12940 0.99008 -1.05231 0.93332 -1.20600 3.03479 -3.05243 1.14954 -0.98696 -0.93264 -3.01386 1.13283 1.10987 -0.97135 -3.10785 -0.88600 1.19843 -3.03476 -3.01425 -0.92981 1.12018 1.20314 -2.99561 -0.94561 0.84065 2.98744 -1.09686 2.88316 -1.25324 0.94565 -1.26729 0.87949 3.07838 -1.07028 1.07574 -3.12947 3.08288 -1.05429 1.02369 0.88157 3.02759 -1.17762 -2.14466 1.00800 0.01822 -3.11230 2.07144 -1.05908 -3.12788 0.00954 0.00280 3.14022 3.13060 -0.01041 -0.00010 -3.14111 -0.00344 3.13920 -3.14086 0.00178 -0.00195 -3.13814 3.13905 0.00287 0.00136 -3.14149 -3.14129 -0.00095 0.00132 -3.13902 3.13750 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.008768 0.002087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383281e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 7 29 8 30 10 31 11 34 9 12 24 14 8 9 20 10 21 14 22 11 23 25 26 13 27 28 15 16 17 32 18 33 19 35 19 36 37 1.4543 1.0053 1.4705 0.9963 1.5012 0.9952 1.4651 0.9932 1.495 1.4942 1.0324 1.1921 1.5349 1.5679 1.115 1.545 1.1132 1.4803 1.1111 1.5333 1.1043 1.1151 1.0991 1.5217 1.1135 1.1062 1.4164 1.4192 1.4146 1.0972 1.4114 1.096 1.4131 1.0957 1.4157 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 10 11 9 9 12 1 1 1 8 8 9 2 2 2 7 7 10 5 5 5 7 7 14 3 3 3 8 8 11 4 4 4 10 10 25 5 5 5 13 13 27 12 12 15 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 3 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 31 34 12 24 24 8 9 20 9 20 20 7 10 21 10 21 21 7 14 22 14 22 22 8 11 23 11 23 23 10 25 26 25 26 26 13 27 28 27 28 28 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 104.4449 106.3136 108.3217 107.7873 116.6745 109.544 110.2942 109.7638 108.9409 111.1012 112.4733 108.3995 106.129 105.0574 108.9274 110.4714 114.1422 108.8814 109.2874 105.5804 110.1638 114.5652 111.1209 108.2462 107.1944 107.4945 109.3274 102.5563 116.46 110.1597 109.9016 110.5841 111.1901 106.7797 109.645 110.449 108.1309 110.5494 111.961 107.1648 109.6482 110.4414 106.9903 120.6212 120.4157 118.9603 120.6472 119.5789 119.7735 120.5197 119.2326 120.2477 120.0241 119.8907 120.0852 120.1702 119.8767 119.9523 119.6782 120.1654 120.1564 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 6 14 9 11 -1 179.2616 -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 29 29 29 30 30 30 31 31 31 34 34 34 12 12 12 24 24 24 9 9 9 24 24 24 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 2 2 2 7 7 7 21 21 21 3 3 3 8 8 8 23 23 23 5 5 27 27 28 28 12 12 16 16 12 12 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 8 8 8 10 10 10 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 20 7 10 21 8 11 23 10 25 26 7 14 22 7 14 22 13 27 28 13 27 28 2 10 21 2 10 21 2 10 21 5 14 22 5 14 22 5 14 22 3 11 23 3 11 23 3 11 23 4 25 26 4 25 26 4 25 26 15 16 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 156.0448 32.4898 -84.077 -157.0716 -34.3876 85.6613 71.1014 -56.173 -172.7687 45.5655 -76.491 165.7668 170.1876 50.1281 -70.8097 -63.6397 176.3008 55.3629 179.2635 56.6923 -60.3283 53.4652 -69.106 173.8734 -174.8372 65.9091 -56.4921 -53.3781 -172.6318 64.967 63.6503 -55.6034 -178.0046 -50.7885 68.6399 -173.9064 -172.7158 -53.2873 64.1664 68.9117 -171.6598 -54.2061 48.2753 171.2656 -62.735 165.3181 -71.6916 54.3078 -72.503 50.4873 176.4867 -61.3097 61.6494 -179.2891 176.6574 -60.3835 58.6779 50.5287 173.4878 -67.4507 -122.7657 57.8534 1.1463 -178.2345 118.8048 -60.5761 -179.2306 0.5279 0.1591 179.9177 179.3867 -0.5802 -0.0043 -179.9712 -0.1973 179.8591 -179.9553 0.101 -0.1126 -179.8042 179.854 0.1624 0.0786 -179.993 -179.9779 -0.0494 0.0752 -179.8533 179.7665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580099 0.000000 4.318550 2.619861 0.000000 4.019656 4.865335 3.038692 0.000000 2.971834 4.110772 6.122124 6.704031 0.000000 3.587914 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10.096757 9.207287 11.288893 10.495736 11.472040 4.623003 2.640559 5.365424 2.879996 6.811529 2.448072 3.636368 8.005474 7.677251 5.619097 2.547785 0.000000 6.536486 7.395255 9.812640 10.586513 3.857090 6.229035 6.175636 7.469597 4.947235 8.708938 9.378922 2.756099 2.178160 5.522506 1.097239 3.437917 2.178644 3.919120 3.441620 6.109463 7.781305 4.929345 8.636965 3.743571 9.733961 8.794857 2.356974 3.509422 5.743019 8.363206 10.154405 0.000000 3.992604 6.842706 8.370016 8.157812 2.880918 4.968562 4.678728 6.053168 4.152799 7.004365 6.960092 2.747970 2.175903 4.406916 3.433955 1.096011 3.920763 2.179896 3.445003 5.024724 6.077855 5.038839 7.201324 3.261819 7.134786 6.102080 3.821358 2.808178 2.996940 7.777864 8.513301 4.340694 0.000000 4.958565 4.828974 2.431375 0.993169 7.338865 7.320758 4.956441 4.025372 6.433004 2.525697 2.005493 8.761456 9.690247 6.821686 10.832224 9.642817 11.817092 10.731598 11.773140 5.030403 4.329369 6.751209 2.709716 7.377737 2.496358 2.877769 9.223767 8.878549 5.941830 4.439413 2.705512 11.070096 8.897092 0.000000 8.079167 9.581959 11.797819 12.120092 5.687389 8.327418 8.027503 9.464218 7.028502 10.550129 11.010661 4.730217 3.449445 7.644257 2.178608 3.920418 1.095667 3.440531 2.179362 7.866875 9.801143 7.187651 10.396328 5.427456 11.423735 10.255212 4.712924 5.383297 7.166333 10.554738 12.175012 2.505470 5.016416 12.728142 0.000000 6.202396 9.163917 10.628575 10.066634 5.076936 7.433274 6.942261 8.392052 6.495159 9.193351 9.038157 4.727092 3.448497 6.883087 3.917618 2.175692 3.439280 1.095740 2.180363 7.057826 8.512460 7.265379 9.238111 5.107620 9.307622 8.063572 5.593813 4.956209 5.228403 10.098918 10.844498 5.014853 2.509379 10.889962 4.347097 0.000000 7.951703 10.324585 12.152271 11.901293 6.153996 8.814680 8.340808 9.849465 7.639200 10.759444 10.872435 5.460966 3.939350 8.184683 3.443078 3.443403 2.180238 2.182510 1.095687 8.259759 10.106997 8.125126 10.657025 5.963333 11.250148 9.954879 5.929696 5.931655 6.971778 11.295018 12.475377 4.347452 4.350799 12.655292 2.512926 2.513245 0.000000 0.7875794 0.1372813 0.1268634 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9530 LenP2D= 30311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.020479211929 -915.058149687016 -0.037670475087 -915.277872662881 -0.219722975865 -915.277288135282 0.000584527599 -915.341900332434 -0.064612197152 -915.345014647432 -0.003114314999 -915.345059190146 -0.000044542714 -915.345069357582 -0.000010167435 -915.344986566860 0.000082790722 -915.344986065541 0.000000501318 -915.344986915951 -0.000000850410 -915.344986916098 -0.000000000147 -915.344986945395 -0.000000029297 -915.344986949350 -0.000000003955 -915.344986949427 -0.000000000077 -915.344986949441 -0.000000000014 -915.344986949 16 9.116701556656e+02 -4.936911642767e+03 1.711024944817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15839070e-01 -1.16058230e+00 3.17850239e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002757807 0.016611857 -0.017615056 0.006715467 -0.018305993 0.023084890 -0.023449818 -0.019610331 0.015853019 -0.015321945 -0.013559618 -0.019953772 -0.002532461 0.001691708 0.007292759 -0.013867007 0.081913328 0.023101196 -0.010143462 0.004595138 0.007459517 0.009138595 -0.004664952 -0.005234314 0.003260233 -0.015998880 -0.000080734 0.016031565 0.013724420 -0.010432984 0.016808811 0.002799615 -0.011920991 -0.001826199 0.013818878 -0.005913786 -0.009287716 0.006688953 0.007363352 0.011441978 -0.075554036 -0.020330848 -0.000304289 -0.001047836 0.004921435 -0.003815472 0.003131044 -0.006298903 0.007003654 -0.005979842 0.006819130 0.001709375 0.000672330 -0.010745691 0.009078575 -0.004784373 -0.003039448 0.001530602 -0.002074000 0.009803461 -0.000033174 -0.000032381 -0.009899212 -0.000386837 0.006977752 -0.010222810 0.002098496 0.011151832 -0.001347232 -0.000897805 -0.001858794 -0.000263210 0.001333369 0.006380570 0.008875371 -0.004320826 -0.001893249 0.012952789 -0.000611614 -0.004061793 -0.000499858 -0.000000189 -0.005727337 0.002968004 0.003543188 -0.001838922 -0.000047674 -0.001238709 0.004877286 -0.002373396 -0.003807050 0.007099853 0.002520477 -0.002252738 0.000358635 0.005058181 -0.002335724 0.002396180 -0.001859783 -0.004402327 -0.003828498 0.003065771 0.002888699 -0.002327168 0.002796164 0.001312738 0.000314544 -0.004342174 0.004182212 -0.002055921 -0.001513636 0.081913328 0.013697834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.365404371040 -915.365527866575 -0.000123495535 -915.365527605719 0.000000260856 -915.365607094731 -0.000079489012 -915.365607023962 0.000000070769 -915.365607290526 -0.000000266564 -915.365607287308 0.000000003218 -915.365607334228 -0.000000046920 -915.365607334467 -0.000000000239 -915.365607334698 -0.000000000231 -915.365607334704 -0.000000000006 -915.365607335 11 9.109163547203e+02 -4.918824968620e+03 1.702261828068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796568 -18.771065 -18.769328 -18.757998 -14.029126 -14.026561 -9.989280 -9.981554 -9.971874 -9.971316 -9.958590 -9.947341 -9.947276 -9.927923 -9.917803 -9.917205 -9.916659 -9.916351 -9.915036 -0.968809 -0.950166 -0.934619 -0.921741 -0.867485 -0.842787 -0.787517 -0.735982 -0.714384 -0.687342 -0.684158 -0.642078 -0.618473 -0.587681 -0.560921 -0.556589 -0.538539 -0.501330 -0.479941 -0.479669 -0.470458 -0.463188 -0.456322 -0.441943 -0.433887 -0.423449 -0.415592 -0.401818 -0.399282 -0.384174 -0.383666 -0.377343 -0.372739 -0.365247 -0.353915 -0.330929 -0.321242 -0.320242 -0.313126 -0.311364 -0.309465 -0.309256 -0.303976 -0.283638 -0.276279 -0.266660 -0.239626 -0.237259 -0.236208 -0.233555 -0.218600 -0.216154 -0.054628 -0.048635 -0.029863 -0.024349 -0.000603 0.037050 0.049689 0.057223 0.069088 0.077222 0.083996 0.085400 0.089427 0.101893 0.106857 0.109558 0.120061 0.123549 0.126616 0.130858 0.132393 0.135778 0.144484 0.152984 0.155217 0.166701 0.167543 0.174230 0.177182 0.192829 0.199238 0.202897 0.208895 0.212766 0.222892 0.230320 0.244102 0.257776 0.259625 0.273606 0.281052 0.284108 0.290342 0.305527 0.320574 0.323031 0.327802 0.334165 0.341442 0.346585 0.348476 0.353569 0.360577 0.362965 0.369329 0.385665 0.388762 0.392659 0.400282 0.401868 0.405513 0.412510 0.417845 0.426404 0.430551 0.449605 0.469954 0.474376 0.482808 0.486425 0.499865 0.516698 0.520919 0.538436 0.546945 0.586932 0.587247 0.599213 0.606721 0.617620 0.627159 0.631807 0.643954 0.648778 0.668632 0.699082 0.709249 0.743407 0.756552 0.759444 0.771397 0.779755 0.784458 0.808169 0.814811 0.841920 0.849347 0.872612 0.891449 0.894799 0.897950 0.908706 0.915137 0.939639 0.949423 0.963092 0.975147 0.993268 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85947 0.94121 0.92262 1.09496 1.30101 1.04954 0.32418 0.49256 0.33567 1.13233 0.85948 0.94074 0.92848 1.10328 1.31426 1.02416 0.34085 0.50782 0.32433 1.13240 0.85944 0.94703 0.92435 1.09746 1.08112 1.24328 0.37441 0.30679 0.49102 1.13237 0.85948 0.94780 0.90729 1.03182 1.24266 1.15906 0.26091 0.46679 0.42242 1.15942 0.83091 0.83077 0.81407 0.88831 0.97975 1.15620 0.11404 0.18646 0.43870 1.16045 0.82959 0.95453 0.75388 0.81480 1.05921 0.83116 0.22006 0.16348 0.21821 1.17446 0.81398 0.74194 0.58900 0.88422 0.92052 0.73585 0.06316 0.15591 0.02635 1.17443 0.81399 0.74193 0.56407 0.89315 0.93479 0.72619 0.07110 0.14333 0.00929 1.17434 0.81406 0.73314 0.59452 0.83245 0.84080 0.93782 -0.03266 0.10497 0.14308 1.17448 0.81394 0.74458 0.57709 0.73307 0.95377 0.84999 0.05465 0.25572 0.07171 1.17439 0.81424 0.74474 0.59994 0.85842 0.86967 0.86844 0.17758 0.11198 0.11621 1.17429 0.81415 0.72801 0.71572 0.81240 0.92533 0.90905 0.03822 0.20281 0.17763 1.17440 0.81399 0.75429 0.40230 0.88317 0.79342 0.90665 -0.10074 0.14016 -0.21448 1.17464 0.81372 0.78833 0.33168 0.78675 0.93824 0.78037 0.22836 0.09697 0.22197 1.17440 0.81405 0.75234 0.55680 0.89168 0.78713 0.92946 0.09409 0.22717 0.22074 1.17439 0.81402 0.75299 0.55201 0.90951 0.78895 0.91114 0.16496 0.23304 0.05897 1.17442 0.81415 0.75620 0.51884 0.90319 0.78666 0.91249 0.13254 0.22723 -0.00745 1.17442 0.81415 0.75622 0.52019 0.88684 0.78118 0.93491 -0.00127 0.19758 0.15887 1.17443 0.81417 0.75639 0.53242 0.90531 0.78224 0.91246 0.12635 0.20255 0.03050 0.51312 0.27452 0.51205 0.26416 0.50368 0.19708 0.51270 0.22992 0.50045 0.21823 0.51216 0.31434 0.50859 0.20466 0.51415 0.27394 0.51133 0.23387 0.46351 0.16495 0.47219 0.15828 0.48481 0.17033 0.51604 0.24897 0.51441 0.24081 0.48477 0.16972 0.51573 0.25478 0.51564 0.25441 0.51549 0.25243 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.453526 -0.475721 -0.457287 -0.430598 -0.398610 -0.005380 -0.105380 -0.072268 -0.142539 -0.229013 -0.335618 -0.497615 0.446845 -0.161031 -0.447860 -0.359997 -0.218270 -0.223080 -0.236830 0.212363 0.223790 0.299238 0.257377 0.281321 0.173500 0.286746 0.211913 0.254797 0.371544 0.369528 0.344868 0.234999 0.244773 0.345507 0.229490 0.229948 0.232078 0.00000 8.90810350e-01 -7.76600800e-01 5.48655697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2642 -1.9739 1.3945 3.3118 -98.7639 -124.7557 -119.1956 -11.1196 -8.9391 -8.7322 15.4745 -10.5173 -4.9572 -11.1196 -8.9391 -8.7322 31.0720 -13.9385 -37.9270 15.1221 34.5389 28.7564 79.5709 10.4041 -27.1917 8.2169 -8060.1924 -802.9303 -1219.2649 -630.0672 -224.3122 -67.3863 -196.7677 -36.5921 -182.9809 -1680.8067 -1794.8137 -366.8144 -95.1659 48.6585 -89.0771 0 -915.3656073 5.061E-9 2.703E-5 11.5048906,-7.8193391,-3.6855515,-8.267158,-6.6459757,-6.4921844 C01 [X(C13H18N2O4)] 0.8908104 -0.7766008 0.5486557 @ -0.000027965 -0.000028350 0.000030442 0.000016445 0.000005358 0.000017570 -0.000006630 -0.000017962 0.000036768 0.000007127 0.000023076 0.000033030 0.000068500 0.000030089 0.000081426 -0.000022686 0.000051511 0.000015643 0.000008803 -0.000059322 -0.000105030 -0.000045669 0.000048643 0.000016751 -0.000019136 0.000065708 0.000025488 0.000022302 0.000020829 -0.000007564 -0.000017600 -0.000034160 -0.000019568 -0.000090333 -0.000041911 -0.000033558 0.000000228 0.000006608 -0.000033335 0.000048545 -0.000075887 -0.000027951 -0.000003402 0.000006334 0.000008197 0.000013112 -0.000015172 0.000007219 0.000000721 0.000006262 -0.000007704 -0.000009469 0.000004230 -0.000004529 -0.000002687 -0.000002745 0.000006260 -0.000011037 0.000003957 0.000011236 0.000005369 -0.000004330 0.000009211 -0.000001531 -0.000016667 -0.000032610 -0.000011930 -0.000014946 -0.000007006 -0.000003623 0.000011506 -0.000012224 -0.000015926 0.000009610 0.000007064 0.000014233 -0.000001447 0.000021724 0.000006982 0.000000886 -0.000004756 0.000020716 0.000002683 0.000005822 0.000041416 0.000016788 0.000039511 0.000009917 -0.000006233 -0.000029095 0.000000969 -0.000010975 -0.000017599 0.000002686 -0.000004324 -0.000003545 -0.000002940 0.000004937 -0.000003685 0.000001491 0.000010995 -0.000011070 0.000000407 -0.000002051 -0.000003450 0.000001964 0.000001826 -0.000002331 0.000000632 0.000004645 -0.000006752 248.15009999999984 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000230390 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14253.inp" -scrdir="/scratch/" chk=000230390-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 000230390 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000041 0.074823 0.028510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.2812276219 226 528 226 71 71 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 37 37 37 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.682619 0.000000 4.466711 2.729574 0.000000 4.318558 4.913956 2.915627 0.000000 2.724395 4.224708 6.241785 6.832119 0.000000 3.829440 4.018094 5.759322 7.048160 3.498741 0.000000 1.454251 2.385515 3.844054 4.556667 2.439815 3.546494 0.000000 2.445436 1.470456 2.456608 3.882295 3.830338 3.683373 1.534858 0.000000 2.460375 2.827056 5.004077 6.081684 1.495035 2.672083 1.567917 2.579527 0.000000 3.058285 2.454173 1.501194 2.465226 5.024540 5.116821 2.585042 1.544966 3.973611 0.000000 3.033631 3.861515 2.475545 1.465123 5.558539 5.592201 3.285495 2.617074 4.748440 1.533326 0.000000 4.070910 5.308114 7.531629 8.267067 1.494243 3.672284 3.838011 5.088178 2.544332 6.405047 6.945948 0.000000 4.851700 6.631201 8.717294 9.092618 2.478811 5.040991 4.895535 6.297650 3.861218 7.468500 7.853369 1.521678 0.000000 3.006241 3.296538 5.287194 6.508501 2.439730 1.192127 2.514450 2.966879 1.480333 4.460124 5.069195 2.914867 4.336366 0.000000 6.121470 7.534558 9.777437 10.265644 3.598479 6.171554 6.001302 7.393801 4.902405 8.567879 9.069498 2.552898 1.416388 5.465957 0.000000 4.736711 7.238812 8.994687 8.934303 3.045757 5.494586 5.187942 6.628924 4.472677 7.641495 7.750414 2.552690 1.419188 4.866781 2.442716 0.000000 7.086585 8.817138 10.947163 11.183589 4.777123 7.439140 7.133032 8.588012 6.173752 9.666916 10.053083 3.855622 2.459652 6.757043 1.414587 2.824759 0.000000 5.925698 8.561228 10.248874 9.969637 4.371059 6.884276 6.458370 7.933924 5.833824 8.850782 8.875517 3.852043 2.457796 6.278167 2.821884 1.411445 2.445860 0.000000 7.005228 9.276756 11.163240 11.050783 5.092122 7.748795 7.332550 8.828446 6.569255 9.795940 9.968292 4.365290 2.843664 7.104408 2.449147 2.450505 1.413101 1.415731 0.000000 2.127320 2.636182 4.053462 4.646833 2.702945 4.545507 1.114967 2.163160 2.161667 2.786658 3.621675 4.148419 5.035516 3.434260 5.977686 5.383045 7.043807 6.541402 7.292402 0.000000 2.662302 2.132216 2.799551 4.184928 4.126243 3.036605 2.168122 1.113171 2.852943 2.182246 2.809174 5.216504 6.486081 2.655474 7.670011 6.752647 8.882296 8.098389 9.073258 3.083031 0.000000 3.404983 2.488237 5.045568 6.534854 2.202462 3.173685 2.187196 2.843112 1.111101 4.230484 5.285543 2.970186 4.327575 2.097233 5.119927 5.183739 6.455254 6.501997 7.053031 2.427278 3.275343 0.000000 3.403229 2.731385 2.047917 2.650709 5.132510 5.841573 2.803856 2.186892 4.229640 1.104337 2.173355 6.569840 7.529080 5.023192 8.521276 7.737653 9.567615 8.871354 9.727655 2.546537 3.100327 4.356232 0.000000 3.046221 4.410434 6.387208 6.866140 1.032418 4.454730 2.652787 4.117368 2.081757 5.128185 5.727246 2.090162 2.649588 3.331921 3.513089 3.235687 4.590233 4.376629 4.950076 2.470208 4.646022 2.480091 5.012095 0.000000 3.359644 4.156203 2.735154 2.138032 5.879997 5.268270 3.718021 2.884905 4.990088 2.178127 1.115117 7.152995 8.132095 4.979860 9.414865 8.001397 10.433073 9.172150 10.326685 4.313249 2.628337 5.589535 3.092807 6.225976 0.000000 2.348975 4.245405 3.437005 2.069876 5.005563 5.511434 2.998144 2.877921 4.468620 2.176395 1.099102 6.404017 7.150891 4.899237 8.385702 6.913158 9.276379 7.964136 9.090691 3.299905 3.121837 5.160467 2.564688 5.136018 1.792852 0.000000 4.820034 5.301964 7.765565 8.823613 2.171876 3.961162 4.277684 5.389259 2.828729 6.770770 7.514338 1.113479 2.166742 3.228393 2.623155 3.463971 4.035654 4.624127 4.854945 4.482198 5.578909 2.826833 6.881677 2.537325 7.746112 7.084132 0.000000 4.179852 5.488798 7.617101 8.389177 2.105231 2.985271 4.098066 5.173038 2.777258 6.556477 6.994822 1.106175 2.171374 2.551755 3.269795 2.867809 4.483752 4.196512 4.857629 4.662329 5.061727 3.341863 6.896867 2.972707 7.028204 6.494887 1.784178 0.000000 1.005308 4.307231 5.422621 5.267012 2.083126 3.803833 1.963381 3.248176 2.369204 4.022558 4.021659 3.320484 3.933536 2.948508 5.237278 3.735451 6.149667 4.927817 6.022781 2.501567 3.421078 3.407313 4.279223 2.470003 4.312243 3.254374 4.196802 3.468207 0.000000 4.395888 0.996323 2.121803 4.721163 5.207361 4.751820 3.215608 1.994480 3.813518 2.410965 3.872075 6.302810 7.624958 4.170737 8.521865 8.207917 9.800180 9.523839 10.253915 3.391664 2.535564 3.462717 2.692941 5.361614 4.137311 4.482348 6.278368 6.456061 5.128099 0.000000 4.662737 3.116637 0.995191 3.176806 6.522651 5.513142 4.187990 2.711718 5.236687 2.045302 2.617934 7.734590 8.970062 5.242249 10.096756 9.207287 11.288892 10.495736 11.472039 4.623002 2.640558 5.365423 2.879995 6.811529 2.448072 3.636367 8.005474 7.677251 5.619096 2.547785 0.000000 6.536486 7.395255 9.812639 10.586513 3.857090 6.229035 6.175636 7.469596 4.947235 8.708938 9.378922 2.756099 2.178160 5.522507 1.097239 3.437918 2.178644 3.919120 3.441620 6.109463 7.781305 4.929344 8.636965 3.743571 9.733962 8.794857 2.356974 3.509423 5.743019 8.363205 10.154405 0.000000 3.992603 6.842706 8.370016 8.157811 2.880918 4.968562 4.678727 6.053167 4.152799 7.004365 6.960091 2.747971 2.175904 4.406916 3.433955 1.096011 3.920763 2.179896 3.445003 5.024725 6.077855 5.038838 7.201325 3.261819 7.134785 6.102080 3.821359 2.808178 2.996940 7.777864 8.513301 4.340695 0.000000 4.958565 4.828973 2.431375 0.993169 7.338865 7.320758 4.956441 4.025373 6.433004 2.525697 2.005493 8.761456 9.690247 6.821686 10.832224 9.642817 11.817092 10.731598 11.773140 5.030403 4.329369 6.751209 2.709716 7.377737 2.496358 2.877769 9.223767 8.878549 5.941831 4.439413 2.705511 11.070096 8.897091 0.000000 8.079167 9.581960 11.797819 12.120092 5.687389 8.327419 8.027504 9.464218 7.028502 10.550129 11.010662 4.730218 3.449445 7.644258 2.178609 3.920419 1.095668 3.440532 2.179362 7.866875 9.801143 7.187651 10.396328 5.427457 11.423736 10.255212 4.712925 5.383297 7.166333 10.554738 12.175011 2.505470 5.016417 12.728142 0.000000 6.202396 9.163918 10.628575 10.066634 5.076936 7.433275 6.942262 8.392052 6.495160 9.193351 9.038158 4.727093 3.448497 6.883088 3.917618 2.175692 3.439280 1.095740 2.180363 7.057827 8.512460 7.265379 9.238112 5.107620 9.307622 8.063572 5.593814 4.956210 5.228404 10.098919 10.844498 5.014854 2.509380 10.889963 4.347097 0.000000 7.951703 10.324585 12.152271 11.901294 6.153995 8.814680 8.340808 9.849465 7.639200 10.759444 10.872435 5.460966 3.939350 8.184683 3.443078 3.443403 2.180237 2.182510 1.095687 8.259759 10.106996 8.125125 10.657026 5.963333 11.250149 9.954879 5.929695 5.931655 6.971778 11.295018 12.475376 4.347452 4.350799 12.655292 2.512926 2.513245 0.000000 C13H18N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,15,16,14,12,11,13,9,10,7,8,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,14.1/rA:37OOOONN1CCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s5s7;s3s8;s4s10;s5;s12;s6s9;s13;s13;s15;s16;s17s18;s7;s8;s9;s10;s5;s11;s11;s12;s12;s1;s2;s3;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7875795 0.1372813 0.1268634 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= 11325 NPrTT= 57744 LenC2= 9530 LenP2D= 30311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.062334974467 -915.080333051782 -0.017998077315 -915.276403385823 -0.196070334041 -915.226453367105 0.049950018718 -915.357138721500 -0.130685354396 -915.365433148941 -0.008294427441 -915.365517603219 -0.000084454278 -915.365560337497 -0.000042734277 -915.365562825482 -0.000002487985 -915.365593323816 -0.000030498334 -915.365593417678 -0.000000093862 -915.365593558978 -0.000000141301 -915.365593653409 -0.000000094431 -915.365593695310 -0.000000041901 -915.365593697804 -0.000000002494 -915.365593697886 -0.000000000083 -915.365593697932 -0.000000000045 -915.365593698 17 9.109164522870e+02 -4.918825300390e+03 1.702262026783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859123. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.39D+02 5.39D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.74D+01 1.96D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 4.27D-01 6.09D-02. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.71D-04 1.32D-03. 74 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.85D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.23D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 7.76D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.901 13.510 151.454 -14.274 9.134 129.327 299.897 29.364 277.546 -37.446 24.231 253.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585S Thu Jan 4 12:18:53 2018 -18.79657 -18.77107 -18.76933 -18.75799 -14.02912 -14.02657 -9.98928 -9.98155 -9.97188 -9.97132 -9.95859 -9.94734 -9.94727 -9.92792 -9.91780 -9.91720 -9.91666 -9.91635 -9.91503 -0.96881 -0.95017 -0.93462 -0.92173 -0.86748 -0.84279 -0.78751 -0.73598 -0.71438 -0.68734 -0.68416 -0.64208 -0.61847 -0.58768 -0.56092 -0.55659 -0.53854 -0.50133 -0.47994 -0.47966 -0.47045 -0.46318 -0.45632 -0.44194 -0.43389 -0.42345 -0.41559 -0.40182 -0.39928 -0.38418 -0.38367 -0.37734 -0.37274 -0.36525 -0.35391 -0.33093 -0.32124 -0.32024 -0.31313 -0.31136 -0.30946 -0.30926 -0.30397 -0.28364 -0.27627 -0.26666 -0.23962 -0.23726 -0.23621 -0.23356 -0.21860 -0.21615 -0.05463 -0.04864 -0.02986 -0.02435 -0.00061 0.03705 0.04969 0.05723 0.06909 0.07723 0.08400 0.08541 0.08943 0.10190 0.10686 0.10957 0.12006 0.12355 0.12662 0.13086 0.13240 0.13578 0.14449 0.15299 0.15522 0.16671 0.16755 0.17424 0.17718 0.19284 0.19924 0.20291 0.20890 0.21277 0.22290 0.23032 0.24410 0.25778 0.25964 0.27362 0.28108 0.28413 0.29037 0.30554 0.32059 0.32304 0.32783 0.33415 0.34142 0.34658 0.34848 0.35359 0.36058 0.36296 0.36933 0.38567 0.38879 0.39271 0.40028 0.40187 0.40551 0.41251 0.41783 0.42640 0.43057 0.44961 0.46995 0.47438 0.48282 0.48645 0.49987 0.51671 0.52092 0.53844 0.54695 0.58694 0.58724 0.59919 0.60670 0.61762 0.62716 0.63181 0.64397 0.64882 0.66864 0.69908 0.70925 0.74341 0.75654 0.75944 0.77140 0.77976 0.78447 0.80817 0.81481 0.84193 0.84935 0.87261 0.89145 0.89480 0.89795 0.90871 0.91514 0.93963 0.94941 0.96309 0.97514 0.99326 1.00273 1.01194 1.02061 1.02606 1.05287 1.05548 1.07444 1.08647 1.09208 1.11622 1.12278 1.13920 1.14633 1.16920 1.22570 1.23903 1.27186 1.29033 1.30280 1.34118 1.36835 1.38958 1.47277 1.57261 1.59801 1.68504 1.71510 1.77311 22.30524 22.41244 22.48230 22.52282 22.54196 22.55238 22.60491 22.61046 22.61917 22.63129 22.64906 22.67151 22.76661 31.47939 31.49247 41.44710 41.50125 41.51486 41.54073 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.453553 -0.475753 -0.457294 -0.430599 -0.398670 -0.005382 -0.105326 -0.072265 -0.142403 -0.228920 -0.335723 -0.497501 0.446751 -0.161119 -0.447931 -0.359874 -0.218275 -0.223114 -0.236806 0.212337 0.223771 0.299202 0.257371 0.281323 0.173525 0.286796 0.211881 0.254777 0.371553 0.369534 0.344870 0.235038 0.244748 0.345498 0.229503 0.229963 0.232065 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 N N C C C C C C C C C C C C C -0.081999 -0.106220 -0.112424 -0.085101 -0.117347 -0.005382 0.107011 0.151506 0.156799 0.028452 0.124598 -0.030842 0.446751 -0.161119 -0.212893 -0.115126 0.011228 0.006849 -0.004741 0.00000 8.53979408e-01 -2.42151700e-01 -9.53740187e-01 2.08901130e+02 1.35101190e+01 1.51454066e+02 -1.42743033e+01 9.13396002e+00 1.29327147e+02 -14.8667 -4.8909 -0.0007 -0.0004 0.0005 3.0905 18.9654 24.4769 34.8706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6289 24.4484 34.8452 36.7401 49.7218 82.0939 95.9980 110.4204 125.8904 141.6334 163.4897 187.4012 219.4337 238.2753 277.2257 290.7747 318.4148 333.5744 345.7367 370.8208 380.4680 403.9652 415.3445 468.9085 484.6090 486.9462 526.4058 545.2205 567.7625 596.1945 607.7628 616.9232 671.3497 701.9459 709.3753 756.6498 781.1383 814.9333 826.4768 832.3309 856.5491 918.1092 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