Gaussian 09 GINC-KIMIK2031 CBGUSER 000288539 EM64L-G09RevD.01 14-Apr-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 320.1696999999998 0 1 AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8147.inp" -scrdir="/scratch/" chk=000288539.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 000288539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 14 23 18 19 20 21 18 9 9 20 10 15 25 11 11 12 13 16 26 14 27 16 17 18 28 20 29 22 30 31 24 32 33 34 35 36 37 38 39 40 41 42 1.3749 1.4494 1.3589 1.4715 1.3781 1.4633 1.2062 1.2272 1.2156 1.2134 1.4213 1.3978 1.0402 1.4786 1.4179 1.4143 1.4019 1.3872 1.0995 1.4014 1.0972 1.4081 1.3541 1.5221 1.09 1.4632 1.0967 1.5121 1.1063 1.1053 1.5145 1.1047 1.1053 1.1003 1.0978 1.0973 1.0936 1.0936 1.0997 1.1006 1.0977 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 14 18 20 10 10 15 5 5 6 8 8 11 9 9 10 10 10 16 11 11 14 1 1 13 8 8 17 12 12 14 15 15 20 2 2 4 2 2 2 22 22 30 3 3 7 3 3 3 24 24 32 19 19 19 34 34 35 1 1 1 37 37 38 21 21 21 40 40 41 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 19 21 15 25 25 6 11 11 11 12 12 10 13 13 16 26 26 14 27 27 13 16 16 17 18 18 14 28 28 20 29 29 4 15 15 22 30 31 30 31 31 7 17 17 24 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.754 117.8815 117.6541 125.591 116.4397 116.9798 124.2577 117.6885 118.0501 120.8658 120.5872 118.463 122.7226 116.5672 120.7093 121.268 119.6796 119.0463 119.257 120.7255 120.0167 113.055 125.9885 120.9556 120.4771 118.421 121.1014 119.3235 119.5936 121.0806 124.176 121.5918 114.2321 125.1336 107.7839 127.0607 109.9709 99.9998 108.0697 113.6749 113.2935 110.8931 121.7072 108.4235 129.8671 109.7818 108.6331 100.6775 112.6773 113.324 111.0037 111.2651 111.7083 111.2582 107.3962 107.3984 107.597 110.4925 110.4923 101.361 112.3162 110.8282 110.8396 111.0558 111.5078 111.538 107.0806 107.5658 107.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 14 14 14 19 19 18 18 18 21 21 20 20 20 15 15 25 25 10 10 25 25 5 5 6 6 8 8 12 12 8 8 11 11 9 9 10 10 10 10 26 26 11 11 27 27 1 1 13 13 8 8 18 18 8 8 17 17 15 15 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 23 23 23 18 18 19 19 19 20 20 21 21 21 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 13 16 37 38 39 4 15 22 30 31 7 17 24 32 33 11 12 11 12 17 18 17 18 10 13 10 13 9 13 9 13 16 26 16 26 14 27 14 27 14 28 14 28 1 16 1 16 12 28 12 28 20 29 20 29 2 4 2 4 3 7 3 7 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 -178.9889 0.6859 62.3496 -62.5704 179.8831 -8.4009 173.1963 77.2701 -162.8685 -46.8641 1.7284 -178.7642 78.333 -45.2851 -161.9322 -140.287 43.0958 27.9381 -148.6791 -171.7894 8.4736 20.0422 -159.6947 -18.4863 161.1899 162.1847 -18.1391 1.4446 -178.2186 178.1322 -1.531 178.4105 -0.6764 1.7133 -177.3736 -179.339 0.9773 0.3442 -179.3395 -0.6932 179.8432 178.3994 -1.0643 -179.5903 0.7166 0.0957 -179.5975 179.801 -0.7435 -0.5479 178.9076 -178.1016 2.0067 1.6282 -178.2634 91.7091 -86.654 -88.0262 93.6107 -177.1398 2.3141 2.759 -177.7871 -68.9464 51.0702 171.3378 179.8882 -60.0952 60.1724 52.1018 172.1184 -67.6139 -68.9061 50.4343 171.1195 52.3107 171.651 -67.6638 179.4094 -61.2503 59.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13372 LenP2D= 41305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.72D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00567 0.00587 0.00645 0.00815 0.00835 0.01029 0.01078 0.01419 0.01562 0.01683 0.01733 0.01752 0.01928 0.01977 0.01995 0.02023 0.02035 0.02061 0.02089 0.02095 0.02135 0.02188 0.02228 0.04442 0.04644 0.04947 0.05076 0.05156 0.05539 0.05603 0.05645 0.05678 0.05827 0.05887 0.06184 0.09768 0.09929 0.10621 0.11615 0.11683 0.13759 0.13780 0.14608 0.15877 0.15939 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16017 0.16039 0.16081 0.16292 0.20528 0.22024 0.22231 0.22448 0.23254 0.23484 0.23836 0.23936 0.24708 0.24851 0.24998 0.25000 0.25007 0.25013 0.25075 0.25244 0.25998 0.26955 0.29261 0.30726 0.30955 0.31224 0.31591 0.33024 0.33104 0.33142 0.33181 0.33586 0.33634 0.33679 0.33727 0.33926 0.33946 0.33990 0.34033 0.34109 0.34162 0.34377 0.34400 0.34886 0.35826 0.36289 0.37114 0.38367 0.39315 0.39936 0.41219 0.41697 0.43675 0.44445 0.44875 0.45030 0.47731 0.49588 0.51615 0.53873 0.54958 0.63284 0.72030 0.90870 0.93471 0.97911 1.01187 RFO step: Lambda=-2.34435500D-07. 1 2 0.00148701 0.00000075 0.00000047 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.64151 2.77240 2.60595 2.83770 2.65205 2.82117 2.36600 2.48873 2.43352 2.38840 2.64597 2.63298 1.96800 2.76958 2.73105 2.69284 2.66980 2.65006 2.06216 2.65366 2.06357 2.68971 2.60571 2.87977 2.06703 2.76565 2.06818 2.89181 2.08076 2.08473 2.89506 2.08689 2.08221 2.08387 2.08553 2.08991 2.09210 2.09216 2.07723 2.08400 2.08566 2.09014 2.05463 2.03203 2.02667 2.28735 1.94819 2.04369 2.12426 2.07555 2.08332 2.10156 2.15091 2.03008 2.13651 2.02217 2.12450 2.12821 2.08483 2.06930 2.09834 2.08332 2.10152 2.02145 2.18126 2.08032 2.09213 2.09753 2.09227 2.10403 2.06754 2.11135 2.13477 2.10436 2.04396 2.18723 1.90944 2.18614 1.93709 1.79734 1.88121 1.95924 1.95789 1.92316 2.14860 1.92115 2.21343 1.93400 1.89564 1.80799 1.94137 1.95514 1.92466 1.93787 1.93717 1.90850 1.90341 1.88799 1.88755 1.94287 1.94281 1.83129 1.91747 1.91355 1.91401 1.93248 1.93510 1.91524 1.90161 1.88897 1.88930 -3.12679 -0.00417 1.08632 -1.05940 -3.12839 -0.16082 3.00904 1.54333 -2.64000 -0.60704 0.01929 -3.12632 1.48928 -0.64816 -2.69425 -2.83649 0.34483 0.20484 -2.89702 -2.92766 0.26795 0.31864 -2.76893 -0.14389 2.99492 3.00922 -0.13516 -0.00697 3.13756 3.09755 -0.04110 -3.14065 0.04584 0.03916 -3.05754 -3.12569 0.01058 0.01314 -3.13377 -0.00952 -3.12640 3.08757 -0.02932 -3.14100 0.01840 0.00597 -3.11782 3.14069 -0.02623 -0.02046 3.09580 -3.02473 0.10166 0.06301 -3.09379 1.47495 -1.63840 -1.61262 1.55721 -3.10102 0.03637 0.05529 -3.09051 -1.16660 0.95365 3.03463 3.11573 -1.04721 1.03377 0.93901 3.05926 -1.14295 -1.14222 0.97068 3.05685 0.96837 3.08128 -1.11574 3.13134 -1.03894 1.04723 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 -0.00003 -0.00006 0.00005 -0.00011 0.00006 -0.00013 0.00011 0.00002 -0.00013 0.00012 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00005 0.00003 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00001 0.00005 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 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00007 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00007 0.00000 0.00004 -0.00002 0.00004 -0.00003 -0.00004 -0.00006 0.00011 -0.00010 0.00010 0.00000 -0.00015 0.00015 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00005 -0.00006 -0.00004 0.00007 -0.00003 0.00003 0.00005 -0.00009 0.00002 0.00000 -0.00004 -0.00007 0.00005 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00007 0.00002 0.00007 0.00001 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0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00011 0.00018 -0.00008 0.00003 -0.00004 0.00001 -0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00006 0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00005 0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00012 0.00003 -0.00015 -0.00021 -0.00018 -0.00005 0.00036 -0.00036 -0.00038 -0.00036 0.00035 -0.00051 -0.00037 -0.00039 -0.00040 0.00020 0.00042 -0.00045 -0.00023 -0.00050 -0.00023 0.00018 0.00045 -0.00051 -0.00061 -0.00032 -0.00043 -0.00012 0.00000 -0.00032 -0.00020 -0.00004 0.00000 0.00018 0.00021 0.00022 0.00014 0.00012 0.00004 -0.00007 -0.00007 -0.00010 -0.00010 -0.00008 0.00000 0.00000 0.00008 0.00006 0.00006 -0.00003 -0.00003 0.00074 0.00043 0.00048 0.00017 0.00159 0.00201 0.00186 0.00228 0.00059 -0.00031 0.00089 0.00000 -0.00021 -0.00020 -0.00022 -0.00018 -0.00017 -0.00018 -0.00021 -0.00020 -0.00022 -0.00013 -0.00015 -0.00016 -0.00010 -0.00012 -0.00013 -0.00010 -0.00012 -0.00013 2.64150 2.77241 2.60591 2.83769 2.65203 2.82116 2.36597 2.48869 2.43351 2.38840 2.64598 2.63303 1.96803 2.76953 2.73105 2.69281 2.66983 2.65008 2.06214 2.65366 2.06357 2.68972 2.60569 2.87973 2.06703 2.76563 2.06819 2.89180 2.08075 2.08474 2.89504 2.08690 2.08221 2.08386 2.08553 2.08992 2.09209 2.09215 2.07723 2.08399 2.08567 2.09014 2.05471 2.03204 2.02667 2.28761 1.94804 2.04353 2.12437 2.07540 2.08336 2.10134 2.15110 2.03010 2.13639 2.02229 2.12450 2.12818 2.08487 2.06929 2.09832 2.08332 2.10154 2.02142 2.18130 2.08031 2.09202 2.09770 2.09219 2.10406 2.06750 2.11136 2.13476 2.10431 2.04402 2.18720 1.90940 2.18620 1.93715 1.79729 1.88118 1.95923 1.95788 1.92320 2.14863 1.92111 2.21343 1.93404 1.89565 1.80795 1.94136 1.95512 1.92468 1.93787 1.93718 1.90852 1.90342 1.88799 1.88752 1.94288 1.94282 1.83127 1.91750 1.91354 1.91399 1.93247 1.93509 1.91528 1.90161 1.88897 1.88929 -3.12668 -0.00414 1.08617 -1.05961 -3.12857 -0.16087 3.00941 1.54297 -2.64038 -0.60740 0.01964 -3.12683 1.48890 -0.64855 -2.69465 -2.83629 0.34525 0.20439 -2.89726 -2.92816 0.26772 0.31882 -2.76848 -0.14439 2.99431 3.00889 -0.13559 -0.00709 3.13756 3.09724 -0.04130 -3.14069 0.04583 0.03934 -3.05732 -3.12547 0.01073 0.01326 -3.13373 -0.00958 -3.12647 3.08746 -0.02942 -3.14108 0.01840 0.00597 -3.11773 3.14075 -0.02618 -0.02049 3.09577 -3.02398 0.10209 0.06349 -3.09362 1.47654 -1.63639 -1.61076 1.55949 -3.10043 0.03606 0.05618 -3.09051 -1.16681 0.95345 3.03441 3.11555 -1.04737 1.03359 0.93880 3.05905 -1.14317 -1.14235 0.97054 3.05670 0.96827 3.08116 -1.11586 3.13124 -1.03905 1.04711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.006479 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.425154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 14 23 18 19 20 21 18 9 9 20 10 15 25 11 11 12 13 16 26 14 27 16 17 18 28 20 29 22 30 31 24 32 33 34 35 36 37 38 39 40 41 42 1.3978 1.4671 1.379 1.5016 1.4034 1.4929 1.252 1.317 1.2878 1.2639 1.4002 1.3933 1.0414 1.4656 1.4452 1.425 1.4128 1.4024 1.0912 1.4043 1.092 1.4233 1.3789 1.5239 1.0938 1.4635 1.0944 1.5303 1.1011 1.1032 1.532 1.1043 1.1019 1.1027 1.1036 1.1059 1.1071 1.1071 1.0992 1.1028 1.1037 1.1061 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 14 18 20 10 10 15 5 5 6 8 8 11 9 9 10 10 10 16 11 11 14 1 1 13 8 8 17 12 12 14 15 15 20 2 2 4 2 2 2 22 22 30 3 3 7 3 3 3 24 24 32 19 19 19 34 34 35 1 1 1 37 37 38 21 21 21 40 40 41 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 19 21 15 25 25 6 11 11 11 12 12 10 13 13 16 26 26 14 27 27 13 16 16 17 18 18 14 28 28 20 29 29 4 15 15 22 30 31 30 31 31 7 17 17 24 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.7217 116.4269 116.1195 131.0553 111.6229 117.0949 121.7111 118.9201 119.3655 120.4104 123.2382 116.315 122.4131 115.862 121.7247 121.9377 119.4517 118.562 120.2258 119.3652 120.4083 115.8204 124.9771 119.1938 119.8701 120.1794 119.8782 120.552 118.4614 120.9712 122.3135 120.5707 117.1103 125.3188 109.403 125.2566 110.9871 102.9803 107.7853 112.2563 112.1789 110.1888 123.1057 110.0735 126.8203 110.8099 108.6123 103.5901 111.2322 112.0215 110.2752 111.0317 110.9919 109.3493 109.0574 108.1741 108.1484 111.3184 111.3148 104.9251 109.8627 109.6384 109.6648 110.723 110.8733 109.7352 108.9544 108.23 108.2492 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 23 23 14 14 14 19 19 18 18 18 21 21 20 20 20 15 15 25 25 10 10 25 25 5 5 6 6 8 8 12 12 8 8 11 11 9 9 10 10 10 10 26 26 11 11 27 27 1 1 13 13 8 8 18 18 8 8 17 17 15 15 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 14 14 23 23 23 18 18 19 19 19 20 20 21 21 21 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 13 16 37 38 39 4 15 22 30 31 7 17 24 32 33 11 12 11 12 17 18 17 18 10 13 10 13 9 13 9 13 16 26 16 26 14 27 14 27 14 28 14 28 1 16 1 16 12 28 12 28 20 29 20 29 2 4 2 4 3 7 3 7 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 -179.152 -0.2389 62.2416 -60.6992 -179.2436 -9.2141 172.4055 88.4262 -151.2608 -34.781 1.1053 -179.125 85.3293 -37.1367 -154.3689 -162.5186 19.7575 11.7366 -165.9873 -167.7428 15.3522 18.257 -158.648 -8.2442 171.5965 172.4153 -7.744 -0.3995 179.7691 177.4767 -2.3547 -179.9462 2.6262 2.2437 -175.184 -179.0889 0.6064 0.753 -179.5517 -0.5452 -179.1297 176.9045 -1.68 -179.9659 1.0543 0.342 -178.6378 179.9483 -1.5031 -1.1725 177.3761 -173.3042 5.8244 3.6102 -177.2611 84.5082 -93.8734 -92.3966 89.2218 -177.6751 2.0839 3.1678 -177.0733 -66.841 54.6403 173.8715 178.5183 -60.0005 59.2307 53.8013 175.2825 -65.4863 -65.4445 55.6161 175.1449 55.4837 176.5443 -63.9269 179.4127 -59.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85937 0.94453 0.89257 1.06675 1.10562 1.27724 0.26343 0.26288 0.44563 1.13236 0.85927 0.95193 0.88040 1.24594 1.15836 1.03375 0.45732 0.35018 0.15424 1.13233 0.85932 0.94640 0.89076 0.98750 1.21173 1.24377 0.15367 0.39671 0.45147 1.13245 0.85918 0.97201 0.85175 1.02429 1.13708 1.25131 0.35834 0.23799 0.38131 1.13256 0.85899 0.97593 0.91436 0.98346 1.23059 1.14737 0.22807 0.37659 0.37212 1.13260 0.85893 0.98290 0.90761 1.08803 1.26266 1.00016 0.28442 0.37278 0.27649 1.13241 0.85926 0.96868 0.83976 1.29087 1.07272 1.05749 0.43267 0.23679 0.35231 1.15909 0.83115 0.81444 0.79297 0.94249 1.01536 1.16332 0.10907 0.21712 0.46300 1.15948 0.83055 0.89881 0.56453 0.97367 1.02242 0.98898 0.11065 0.20672 0.20360 1.17431 0.81402 0.75938 0.32503 0.83144 0.92075 0.84515 -0.07757 -0.04927 0.10221 1.17430 0.81383 0.75802 0.39419 0.94792 0.79405 0.85976 -0.11729 0.01350 0.17032 1.17432 0.81399 0.75200 0.55940 0.94150 0.89630 0.79946 0.13145 0.05955 0.20397 1.17429 0.81399 0.74815 0.59838 0.92724 0.90482 0.81236 0.15606 0.17105 0.20711 1.17440 0.81399 0.77680 0.28793 0.78921 0.92340 0.84775 -0.02929 -0.09652 0.13851 1.17438 0.81396 0.77220 0.25628 0.89289 0.86953 0.80953 -0.08002 -0.07690 0.12357 1.17430 0.81406 0.74895 0.54110 0.91362 0.91968 0.81642 0.04397 0.18576 0.23204 1.17421 0.81408 0.73835 0.59051 0.89124 0.91807 0.86219 0.10860 0.22852 0.25182 1.17448 0.81376 0.80410 0.25438 0.75240 0.91660 0.82477 0.15918 0.10411 0.05318 1.17443 0.81418 0.75448 0.59651 0.94007 0.77208 0.87296 0.09514 0.09008 0.14456 1.17450 0.81390 0.80347 0.19542 0.88464 0.84058 0.77633 0.04877 0.07554 0.13044 1.17442 0.81419 0.75230 0.59034 0.69612 0.96002 0.93194 0.06214 0.16990 0.11154 1.17419 0.81439 0.72756 0.67067 0.87208 0.92410 0.94163 0.12121 0.20949 0.22834 1.17432 0.81428 0.75174 0.68478 0.95136 0.75423 0.94691 0.21093 0.07948 0.17029 1.17420 0.81439 0.72821 0.66792 0.92568 0.93608 0.87287 0.21541 0.22630 0.12661 0.46856 0.17406 0.50473 0.19189 0.50052 0.19624 0.51510 0.22437 0.50731 0.22063 0.51414 0.26159 0.50978 0.24843 0.51126 0.26349 0.51549 0.26676 0.50912 0.23597 0.51029 0.25857 0.51021 0.26521 0.51655 0.25657 0.51668 0.25652 0.51251 0.23621 0.50892 0.23429 0.51049 0.26016 0.51150 0.26937 2.0258 -3.9800 -0.8064 4.5382 -117.7202 -145.7509 -135.8163 -21.7305 -9.6155 -7.3528 15.3756 -12.6551 -2.7205 -21.7305 -9.6155 -7.3528 1.7249 -56.0775 115.6754 30.6876 -56.2216 -14.1246 10.0484 -16.0564 29.2939 13.2353 -8378.3402 -2584.7670 -1056.4852 -378.4858 -45.5394 -58.9115 27.8039 -12.8528 100.4232 -1963.2222 -1774.2188 -547.6562 99.5838 -94.0377 15.8623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.956282 0.000000 10.325570 4.804956 0.000000 6.797582 2.337861 4.858384 0.000000 6.004156 5.306001 6.161546 5.967937 0.000000 4.885929 6.598537 8.370435 7.315491 2.275015 0.000000 9.355812 3.048184 2.346178 3.101575 6.456204 8.377477 0.000000 5.673930 3.168316 4.740632 3.368607 2.606223 4.219663 4.345523 0.000000 4.808766 5.495438 7.178202 6.103592 1.316982 1.287764 7.140318 2.939726 0.000000 4.275156 3.647395 6.091813 3.688276 2.882970 3.702649 5.435029 1.400189 2.550940 0.000000 3.683368 4.802719 7.167715 5.116389 2.397755 2.378515 6.725833 2.469370 1.465597 1.445210 0.000000 3.763699 3.708801 6.711336 3.181760 4.295000 4.815174 5.657911 2.485642 3.809728 1.424992 2.438265 0.000000 2.373972 5.708404 8.506080 5.897798 3.638146 2.722229 7.891649 3.767808 2.439338 2.496383 1.412796 2.821293 0.000000 1.397824 5.717950 8.930516 5.578215 4.830111 4.125532 8.015362 4.279552 3.744806 2.879747 2.442414 2.453914 1.404257 0.000000 6.704827 2.370701 3.655118 2.468321 3.786596 5.556387 2.962309 1.393312 4.286778 2.542538 3.799835 3.123276 5.018393 5.315568 0.000000 2.502164 4.814867 8.113631 4.316788 5.084094 4.989783 6.992769 3.766342 4.273000 2.472129 2.809900 1.402351 2.438777 1.423333 4.515514 0.000000 7.987728 3.220947 2.349756 3.323723 4.197395 6.274369 2.440578 2.399227 5.025629 3.742987 4.850767 4.442592 6.166936 6.590871 1.378880 5.839362 0.000000 6.693569 1.379008 4.307732 1.252034 5.037243 6.491948 2.706707 2.529505 5.277435 3.106126 4.478057 3.056344 5.439395 5.388286 1.523907 4.333167 2.513393 0.000000 7.556855 1.501648 5.769181 2.796280 6.748131 7.856669 3.640371 4.593477 6.819476 4.863989 5.997304 4.584258 6.696370 6.465263 3.771854 5.459425 4.539549 2.449456 0.000000 9.177693 3.451678 1.403406 3.523010 5.601336 7.675488 1.263889 3.756307 6.439006 5.024089 6.215238 5.509585 7.489374 7.794142 2.490116 6.903397 1.463521 2.922686 4.434424 0.000000 11.625874 5.639611 1.492901 5.678791 7.618134 9.813428 2.765448 6.126952 8.625691 7.443779 8.574880 7.944447 9.890418 10.239571 4.933052 9.337795 3.733619 5.277823 6.314235 2.458262 0.000000 6.689892 2.498552 7.135792 3.345553 7.117663 7.813876 5.048890 5.064817 6.900425 4.900628 5.881391 4.315187 6.264398 5.793717 4.581799 4.818838 5.620026 3.250152 1.530282 5.757864 7.775291 0.000000 1.467089 7.430694 11.012267 7.004114 7.274262 6.326457 9.824036 6.555363 6.146523 5.176090 4.893841 4.301112 3.716680 2.452380 7.401364 2.899234 8.726994 7.134400 7.791978 9.795587 12.230281 6.745959 0.000000 12.217379 5.841207 2.490153 6.419124 8.020597 10.157182 3.331634 6.732295 9.042151 8.049889 9.094995 8.632701 10.420709 10.839315 5.572095 10.008966 4.455422 5.837072 6.402046 3.223947 1.532000 7.921694 12.872997 0.000000 6.100015 3.934548 4.766551 4.343342 1.733941 3.706929 4.834627 1.041422 2.451729 2.029719 2.540792 3.343086 3.946991 4.746071 2.085105 4.494434 2.590092 3.436064 5.413977 4.030046 6.220401 5.954887 7.135700 6.766185 0.000000 4.645585 3.342719 6.253465 2.237103 4.991162 5.804329 4.997473 2.738371 4.714299 2.179587 3.435968 1.091248 3.910990 3.431755 2.876593 2.149586 4.145555 2.457408 4.071085 5.001457 7.376171 3.919681 4.934899 8.140809 3.730011 0.000000 2.585257 6.644442 9.327968 6.970330 3.920734 2.346520 8.841544 4.636101 2.613523 3.477213 2.168295 3.913146 1.091992 2.171798 5.945424 3.435052 7.018244 6.454973 7.641095 8.378093 10.739228 7.183239 4.048489 11.219057 4.630960 5.002633 0.000000 2.795367 5.241459 8.681141 4.449305 6.153779 6.059678 7.371827 4.634195 5.366152 3.446927 3.903123 2.150601 3.437236 2.196520 5.177536 1.093828 6.498876 4.735354 5.630099 7.426780 9.817004 4.813145 2.599430 10.531612 5.448292 2.445532 4.351671 0.000000 8.272406 4.190493 2.468826 4.312834 3.776317 5.995315 3.367239 2.645063 4.800693 4.022607 4.902153 4.943012 6.278638 6.883066 2.152706 6.298830 1.094431 3.518879 5.571445 2.190776 3.960575 6.605102 9.132893 4.698257 2.413276 4.809068 7.023409 7.053609 0.000000 8.307555 2.051861 5.920721 3.787748 7.102223 8.226639 3.887313 5.188461 7.248895 5.568891 6.590948 5.473963 7.337245 7.230062 4.360699 6.345743 4.942521 3.253024 1.101092 4.699866 6.337278 2.197849 8.616022 6.159190 5.878094 5.065022 8.209844 6.585680 5.923554 0.000000 8.161053 2.117545 5.524028 2.498508 7.353265 8.614766 3.225955 5.003437 7.503903 5.372979 6.638210 4.977123 7.368114 7.055087 3.979265 5.907475 4.582018 2.551780 1.103190 4.222049 5.903589 2.198493 8.290954 6.119672 5.865314 4.251593 8.368155 5.962198 5.668047 1.807723 0.000000 11.573225 5.480650 2.121485 5.241884 8.096047 10.227409 2.441125 6.300520 8.996024 7.524468 8.766988 7.828842 10.013107 10.211647 4.999668 9.191689 3.981731 5.057242 5.953576 2.578347 1.104336 7.390699 12.051510 2.189059 6.565725 7.134013 10.929328 9.555470 4.434164 6.054454 5.373825 0.000000 12.306594 6.627467 2.053265 6.498123 8.083341 10.329621 3.759203 6.762489 9.158858 8.100544 9.186913 8.645558 10.522537 10.916462 5.660428 10.041892 4.376751 6.151928 7.362395 3.283848 1.101860 8.798992 12.937216 2.197045 6.761029 8.092529 11.343851 10.536297 4.381556 7.424250 6.931889 1.810245 0.000000 6.072994 2.821460 7.253986 2.873603 7.046354 7.691037 5.207601 4.856975 6.747646 4.526127 5.571297 3.670337 5.851380 5.201574 4.457909 4.077388 5.601174 3.101638 2.183808 5.852182 7.971409 1.102735 5.999876 8.318585 5.831360 3.163651 6.829836 3.916224 6.573323 3.112068 2.519580 7.533501 8.935810 0.000000 6.177387 2.724698 7.525485 3.998930 6.691661 7.155768 5.620754 4.959581 6.364181 4.657780 5.412039 4.224259 5.709704 5.338043 4.731330 4.595203 5.841744 3.642833 2.183971 6.168803 8.278619 1.103614 6.362482 8.338374 5.756922 4.110982 6.534131 4.730060 6.731240 2.557005 3.112664 8.021162 9.300197 1.796865 0.000000 7.465776 3.448286 7.903975 4.176680 8.205846 8.847460 5.703837 6.162410 7.972995 5.993459 6.946859 5.335922 7.248021 6.689829 5.614241 5.718500 6.576050 4.223571 2.164790 6.554432 8.390735 1.105933 7.372292 8.455016 7.049944 4.894054 8.139874 5.572856 7.592067 2.528386 2.568765 7.923256 9.437800 1.788822 1.789242 0.000000 2.135171 7.577143 10.864979 6.807659 7.467849 6.735551 9.718163 6.566318 6.431594 5.237480 5.126886 4.237243 4.085978 2.784865 7.350554 2.897833 8.633491 7.091141 7.958500 9.678560 12.068491 6.994386 1.107089 12.828956 7.187031 4.729089 4.536314 2.398057 9.032501 8.870155 8.325386 11.842442 12.721882 6.126902 6.770778 7.635566 0.000000 2.135150 6.932434 10.845840 6.607663 7.513276 6.716011 9.459864 6.543320 6.440220 5.215173 5.122399 4.217334 4.087120 2.773965 7.240132 2.879717 8.604025 6.767795 7.111101 9.562312 11.987709 5.939849 1.107121 12.559580 7.222306 4.727693 4.550093 2.397281 9.125487 7.912131 7.621896 11.753089 12.761378 5.218344 5.562446 6.468362 1.812252 0.000000 2.047276 8.453184 12.070634 8.097957 8.049675 6.855347 10.904066 7.548749 6.853104 6.155018 5.713868 5.366240 4.421029 3.324100 8.448729 3.969637 9.769403 8.208529 8.786308 10.863501 13.304234 7.680171 1.099222 13.927413 8.067102 6.030759 4.514370 3.693422 10.139535 9.572067 9.317662 13.141048 14.008137 6.974123 7.235182 8.248186 1.803307 1.803626 0.000000 11.678208 5.055778 2.798262 5.888412 7.788665 9.818478 2.859632 6.378288 8.711179 7.622654 8.682638 8.144851 9.959493 10.325194 5.185505 9.483911 4.267761 5.252691 5.494191 3.039215 2.181479 7.020110 12.298848 1.102803 6.507956 7.655917 10.772257 9.981675 4.707977 5.154009 5.268051 2.512504 3.109400 7.505826 7.422934 7.503582 12.315843 11.913944 13.344397 0.000000 12.357719 6.233197 2.723158 6.999292 7.721605 9.868961 4.015498 6.787534 8.825026 8.144419 9.055284 8.890123 10.420755 10.975345 5.781350 10.266811 4.597122 6.273574 6.954349 3.623301 2.184044 8.447567 13.123584 1.103684 6.654942 8.518627 11.139933 10.884436 4.617322 6.665257 6.817029 3.106247 2.550792 8.873260 8.741087 9.048732 13.123397 12.865069 14.153681 1.795826 0.000000 13.239892 6.733373 3.443839 7.233016 9.125915 11.261898 4.136992 7.798825 10.146226 9.101360 10.176508 9.621641 11.490356 11.867565 6.599705 10.991270 5.502619 6.752003 7.132179 4.200058 2.171345 8.661257 13.847961 1.106054 7.861257 9.072261 12.303581 11.463937 5.760795 6.837079 6.756638 2.552724 2.537706 9.081044 9.140414 9.096233 13.785458 13.501142 14.910267 1.789606 1.790536 0.000000 0.3662965 0.1186352 0.0978130 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= 262 263 263 263 263 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13217 LenP2D= 40653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1216.26098650799 -1216.32910322030 -0.068116712313 -1214.29430454327 2.034798677035 -1216.56599693360 -2.271692390339 -1216.66729179036 -0.101294856759 -1216.59328137482 0.074010415546 -1216.81179345100 -0.218512076182 -1216.84493204829 -0.033138597285 -1216.85507175118 -0.010139702890 -1216.85686018656 -0.001788435385 -1216.85693690913 -0.000076722573 -1216.85694722596 -0.000010316831 -1216.85707531185 -0.000128085885 -1216.85707075875 0.000004553098 -1216.85707650700 -0.000005748254 -1216.85707631475 0.000000192259 -1216.85707656142 -0.000000246676 -1216.85707661853 -0.000000057109 -1216.85707662044 -0.000000001912 -1216.85707662074 -0.000000000292 -1216.85707662075 -0.000000000010 -1216.85707662077 -0.000000000023 -1216.85707662 22 1.212832000658e+03 -7.048326568215e+03 2.518332735722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.97006106e-01 -1.56586744e+00 -3.17279466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008040665 0.001814668 0.002298744 -0.003214700 0.015484201 0.007461065 0.000202089 0.020756692 -0.011494155 0.005839572 -0.058353147 -0.037066329 -0.081558723 0.046819212 -0.030500152 0.067246761 0.038298414 0.061618721 -0.004521361 -0.067551754 0.032096113 -0.000299075 -0.001004470 0.003285773 0.011892943 -0.073491732 -0.027854186 -0.019674022 0.009313551 -0.005852927 0.010339011 -0.004724546 -0.001201107 -0.013139826 -0.002716342 -0.004660692 -0.001287750 0.006623805 0.002865050 0.002092303 0.008855883 0.005194070 0.017246345 -0.002501520 -0.005763091 0.007711802 -0.007277312 -0.000346839 -0.017904934 0.009669164 -0.005080406 -0.008792362 0.053787734 0.021077758 -0.007591462 0.002305413 0.008079681 0.018491751 0.048566554 -0.021706692 -0.003349689 0.002470104 -0.009208532 0.009459585 -0.007403143 -0.000826112 0.012834324 0.006454755 0.005933546 -0.001992380 -0.002029474 0.010341219 0.003905778 -0.010217992 0.003709097 0.003475263 0.004390914 0.001892237 -0.002687446 -0.001940123 -0.001390416 0.000149117 -0.001910039 -0.001354103 0.002919942 -0.001094787 0.000135860 0.000857521 -0.008290301 0.000398029 0.000892810 -0.000741837 0.001578553 -0.002916300 -0.000327427 0.000819725 -0.005548698 -0.004510547 0.002723750 -0.000987385 -0.000787761 -0.001747253 0.000992397 0.004106669 0.002797987 -0.001585963 -0.003715751 0.004154003 -0.000530769 -0.004308948 -0.007762347 -0.002719152 -0.008481315 0.001188616 0.001124670 -0.007758668 -0.003277615 0.000995259 -0.002286323 -0.000203419 0.000012941 0.005077276 -0.001544931 -0.006420851 -0.001369750 -0.000808293 0.081558723 0.019351147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.88877088754 -1216.88878603191 -0.000015144370 -1216.88878236434 0.000003667561 -1216.88878619629 -0.000003831943 -1216.88878634107 -0.000000144779 -1216.88878638946 -0.000000048389 -1216.88878639161 -0.000000002151 -1216.88878639164 -0.000000000036 -1216.88878639167 -0.000000000025 -1216.88878639 9 1.211443790682e+03 -6.967757462266e+03 2.478890080410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816971 -18.815046 -18.806025 -18.805119 -18.798650 -18.774286 -18.752269 -14.215789 -14.063660 -10.050088 -10.024852 -9.995975 -9.993392 -9.990839 -9.988428 -9.969496 -9.962002 -9.951898 -9.944255 -9.937633 -9.937462 -9.923421 -9.901423 -9.890399 -1.111273 -1.021749 -0.996883 -0.992232 -0.956478 -0.944500 -0.920820 -0.909027 -0.820366 -0.755920 -0.749751 -0.713369 -0.709322 -0.693402 -0.658716 -0.653134 -0.637294 -0.604275 -0.586735 -0.569931 -0.557327 -0.536584 -0.511903 -0.501577 -0.494159 -0.483351 -0.475425 -0.472512 -0.460980 -0.451292 -0.434661 -0.433302 -0.432936 -0.428091 -0.422515 -0.413249 -0.406941 -0.401582 -0.396317 -0.392422 -0.388638 -0.385039 -0.378761 -0.363765 -0.360194 -0.356945 -0.348683 -0.344286 -0.339145 -0.331925 -0.321849 -0.304257 -0.302810 -0.298667 -0.289962 -0.274774 -0.267638 -0.267132 -0.265897 -0.248975 -0.247856 -0.246386 -0.235026 -0.226003 -0.196126 -0.144484 -0.089707 -0.068971 -0.054854 -0.037978 0.021039 0.022522 0.047223 0.054415 0.060817 0.067836 0.076253 0.082922 0.090724 0.094144 0.100744 0.102483 0.108584 0.117502 0.126766 0.132440 0.143451 0.146518 0.150003 0.151925 0.154231 0.158240 0.160601 0.164668 0.169973 0.172637 0.176543 0.182536 0.188719 0.195975 0.197785 0.204859 0.205618 0.213199 0.213666 0.222138 0.231943 0.234806 0.245591 0.249676 0.253107 0.260523 0.265196 0.267279 0.273154 0.278864 0.280272 0.282580 0.286550 0.296397 0.300380 0.301935 0.309093 0.313632 0.323107 0.325989 0.333614 0.346374 0.350890 0.353926 0.361930 0.364290 0.369085 0.376950 0.382759 0.388398 0.395744 0.397211 0.415080 0.419689 0.424144 0.434004 0.443685 0.444762 0.456903 0.467005 0.472636 0.478059 0.487935 0.499427 0.515656 0.519336 0.523113 0.540981 0.550859 0.558706 0.574019 0.588379 0.594964 0.598304 0.608407 0.625431 0.636876 0.672986 0.683274 0.696975 0.704852 0.714940 0.719037 0.722970 0.754172 0.768014 0.776680 0.781673 0.799818 0.807561 0.813488 0.822306 0.831488 0.838739 0.856433 0.865270 0.873526 0.878027 0.878355 0.890528 0.913654 0.916136 0.934049 0.944793 0.969074 0.983182 0.988743 0.997420 1.004489 1.025274 1.032492 1.046230 1.055428 1.063992 1.076069 1.083923 1.087559 1.091312 1.093110 1.108204 1.121125 1.133516 1.139814 1.160120 1.202333 1.225680 1.237965 1.264590 1.278903 1.336256 1.361680 1.366343 1.388100 1.469188 1.489036 1.571080 1.683483 1.721183 1.739167 1.748096 1.791997 1.805276 22.235368 22.329020 22.478325 22.493382 22.494188 22.502071 22.520159 22.540857 22.558317 22.611095 22.617102 22.637687 22.678511 22.700539 22.754165 31.341006 31.509660 41.448923 41.506277 41.528084 41.531578 41.550783 41.556859 41.569686 29.115305 29.116345 29.116877 29.116741 29.115841 29.116422 29.117085 22.047122 22.043962 15.955626 15.956943 15.956273 15.956391 15.955795 15.954062 15.958248 15.959527 15.959643 15.954208 15.952594 15.953578 15.953194 15.956813 15.956890 2.476145 2.480167 2.477451 2.537770 2.758692 2.814671 2.792110 1.967014 1.678576 1.781832 1.795440 1.667964 1.585329 1.601461 1.748530 1.885620 1.618587 1.654732 1.586497 1.657658 1.719165 1.656788 1.640888 1.938074 1.774287 1.585073 1.619528 1.682238 2.106945 1.513473 1.485185 1.468986 1.568778 1.794270 1.635339 1.550038 1.523741 1.513958 1.443651 1.577077 1.534570 1.357898 1.607212 1.475928 1.371881 1.355190 1.350613 1.563946 1.308798 1.470967 1.395514 2.095974 1.882702 1.605205 1.879605 2.347033 1.766487 2.326427 2.040826 2.386959 2.432109 2.160099 2.132473 2.445247 1.819022 2.408056 1.887040 2.221883 1.912209 1.934472 2.110580 2.078290 2.749919 2.169527 2.272284 1.581558 1.497042 1.942259 1.497403 1.342381 1.485392 1.201856 1.349629 1.917391 1.741394 2.074313 1.028114 1.701126 1.721572 1.197324 1.819691 1.664361 1.117205 1.379189 1.829875 1.812108 1.544175 1.649722 1.398933 1.455340 1.401894 1.723608 1.598163 1.563187 1.791079 1.876816 1.865560 2.049456 1.845486 1.609865 1.520755 1.463508 1.619426 1.678940 1.352237 1.710426 1.510093 1.779126 1.788614 1.505727 1.801777 1.531492 1.596580 1.728528 1.639581 1.578716 1.566839 1.926445 1.687846 2.113073 2.135029 1.908134 2.261588 1.655142 1.939673 2.218793 1.888412 2.454789 2.205218 2.140151 2.034657 1.978078 2.320795 2.470051 2.206400 2.307720 1.973787 2.039077 2.058325 2.269207 2.488981 2.086314 1.943773 2.340046 2.878105 2.416669 2.557755 2.731857 2.683801 2.250538 2.234520 2.213370 2.155503 2.283558 2.439803 2.486684 2.530538 2.712300 2.519114 2.367461 2.484908 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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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255648 -0.230192 -0.278260 -0.232768 -0.261166 -0.194493 -0.274460 -0.478002 0.025045 0.347378 0.215143 -0.309000 -0.497172 0.366148 0.443604 -0.378212 -0.541641 0.122277 -0.253337 0.274206 -0.264160 -0.661471 -0.535070 -0.665818 0.359670 0.292777 0.309382 0.254937 0.276870 0.230202 0.248799 0.233483 0.222890 0.241370 0.230087 0.221010 0.224860 0.224084 0.253977 0.249579 0.228013 0.215079 0.00000 5.10680945e-01 -2.04172172e+00 1.74565934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2980 -5.1895 0.4437 5.3678 -114.9128 -149.3619 -137.7785 -25.3264 -7.2683 -6.5460 19.1049 -15.3441 -3.7608 -25.3264 -7.2683 -6.5460 -33.1009 -109.8275 137.1664 14.6610 -77.1440 2.7161 8.7862 -13.4759 55.0169 21.2988 -8595.0986 -3092.5516 -917.3792 -587.5499 112.7831 -205.4056 167.3814 110.4912 212.8958 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AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288539 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1696999999998 0 1 AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1486.inp" -scrdir="/scratch/" chk=000288539-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 000288539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000042 0.090996 0.026511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.591458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.5348208265 276 648 276 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.956282 0.000000 10.325571 4.804956 0.000000 6.797582 2.337862 4.858384 0.000000 6.004156 5.306001 6.161546 5.967937 0.000000 4.885929 6.598536 8.370435 7.315491 2.275015 0.000000 9.355812 3.048184 2.346178 3.101575 6.456204 8.377477 0.000000 5.673930 3.168316 4.740633 3.368607 2.606224 4.219663 4.345522 0.000000 4.808767 5.495438 7.178202 6.103592 1.316981 1.287764 7.140317 2.939726 0.000000 4.275156 3.647395 6.091813 3.688275 2.882970 3.702649 5.435028 1.400189 2.550940 0.000000 3.683368 4.802719 7.167715 5.116389 2.397755 2.378515 6.725833 2.469370 1.465598 1.445211 0.000000 3.763699 3.708801 6.711336 3.181760 4.295000 4.815174 5.657911 2.485641 3.809728 1.424992 2.438265 0.000000 2.373973 5.708404 8.506080 5.897798 3.638146 2.722229 7.891649 3.767808 2.439338 2.496383 1.412796 2.821294 0.000000 1.397825 5.717950 8.930516 5.578215 4.830111 4.125532 8.015362 4.279551 3.744807 2.879747 2.442414 2.453913 1.404258 0.000000 6.704827 2.370701 3.655118 2.468321 3.786596 5.556387 2.962309 1.393311 4.286778 2.542538 3.799835 3.123276 5.018393 5.315568 0.000000 2.502164 4.814866 8.113630 4.316788 5.084094 4.989784 6.992769 3.766342 4.273000 2.472129 2.809900 1.402351 2.438777 1.423333 4.515514 0.000000 7.987728 3.220947 2.349756 3.323723 4.197395 6.274369 2.440577 2.399226 5.025629 3.742987 4.850767 4.442592 6.166936 6.590871 1.378880 5.839362 0.000000 6.693570 1.379008 4.307732 1.252035 5.037243 6.491947 2.706707 2.529504 5.277435 3.106126 4.478057 3.056344 5.439395 5.388286 1.523907 4.333167 2.513392 0.000000 7.556856 1.501648 5.769180 2.796280 6.748131 7.856669 3.640371 4.593477 6.819476 4.863989 5.997304 4.584259 6.696371 6.465263 3.771854 5.459425 4.539549 2.449456 0.000000 9.177694 3.451678 1.403406 3.523010 5.601336 7.675488 1.263888 3.756307 6.439006 5.024089 6.215238 5.509585 7.489374 7.794142 2.490116 6.903397 1.463521 2.922685 4.434423 0.000000 11.625874 5.639611 1.492901 5.678791 7.618134 9.813428 2.765447 6.126952 8.625690 7.443779 8.574880 7.944447 9.890418 10.239570 4.933052 9.337794 3.733619 5.277823 6.314234 2.458262 0.000000 6.689892 2.498552 7.135792 3.345553 7.117662 7.813875 5.048890 5.064816 6.900424 4.900627 5.881390 4.315187 6.264398 5.793717 4.581799 4.818838 5.620025 3.250152 1.530282 5.757864 7.775291 0.000000 1.467089 7.430695 11.012268 7.004114 7.274262 6.326457 9.824037 6.555363 6.146523 5.176091 4.893841 4.301112 3.716681 2.452380 7.401364 2.899235 8.726994 7.134400 7.791978 9.795588 12.230281 6.745960 0.000000 12.217379 5.841207 2.490153 6.419124 8.020597 10.157182 3.331633 6.732295 9.042150 8.049889 9.094995 8.632701 10.420709 10.839315 5.572095 10.008966 4.455422 5.837071 6.402046 3.223946 1.531999 7.921694 12.872997 0.000000 6.100015 3.934548 4.766551 4.343342 1.733941 3.706930 4.834626 1.041422 2.451729 2.029720 2.540792 3.343086 3.946991 4.746071 2.085105 4.494434 2.590091 3.436064 5.413977 4.030046 6.220401 5.954886 7.135700 6.766185 0.000000 4.645585 3.342719 6.253465 2.237103 4.991162 5.804328 4.997473 2.738370 4.714299 2.179586 3.435968 1.091247 3.910989 3.431754 2.876592 2.149586 4.145555 2.457408 4.071086 5.001458 7.376171 3.919681 4.934899 8.140809 3.730010 0.000000 2.585257 6.644442 9.327968 6.970330 3.920733 2.346519 8.841543 4.636100 2.613523 3.477212 2.168294 3.913145 1.091992 2.171799 5.945423 3.435052 7.018243 6.454973 7.641094 8.378093 10.739228 7.183238 4.048489 11.219056 4.630960 5.002633 0.000000 2.795367 5.241460 8.681141 4.449305 6.153779 6.059678 7.371827 4.634195 5.366152 3.446927 3.903122 2.150601 3.437236 2.196519 5.177536 1.093827 6.498876 4.735354 5.630100 7.426780 9.817004 4.813145 2.599430 10.531611 5.448292 2.445532 4.351670 0.000000 8.272406 4.190493 2.468826 4.312834 3.776317 5.995315 3.367239 2.645063 4.800693 4.022607 4.902153 4.943013 6.278638 6.883066 2.152706 6.298830 1.094432 3.518879 5.571445 2.190776 3.960575 6.605102 9.132894 4.698257 2.413276 4.809068 7.023408 7.053609 0.000000 8.307556 2.051861 5.920721 3.787748 7.102223 8.226639 3.887313 5.188461 7.248895 5.568891 6.590948 5.473963 7.337245 7.230062 4.360699 6.345743 4.942521 3.253025 1.101092 4.699865 6.337278 2.197849 8.616022 6.159189 5.878094 5.065022 8.209843 6.585681 5.923554 0.000000 8.161054 2.117545 5.524028 2.498508 7.353266 8.614766 3.225955 5.003436 7.503903 5.372978 6.638210 4.977124 7.368114 7.055087 3.979265 5.907474 4.582018 2.551781 1.103189 4.222049 5.903589 2.198493 8.290954 6.119671 5.865314 4.251593 8.368155 5.962198 5.668047 1.807723 0.000000 11.573226 5.480651 2.121485 5.241885 8.096047 10.227409 2.441125 6.300520 8.996024 7.524468 8.766989 7.828843 10.013108 10.211647 4.999669 9.191689 3.981732 5.057242 5.953576 2.578347 1.104336 7.390699 12.051511 2.189059 6.565726 7.134013 10.929327 9.555470 4.434164 6.054454 5.373826 0.000000 12.306594 6.627467 2.053265 6.498123 8.083341 10.329620 3.759202 6.762488 9.158858 8.100544 9.186913 8.645557 10.522537 10.916462 5.660428 10.041891 4.376751 6.151927 7.362394 3.283848 1.101861 8.798992 12.937216 2.197044 6.761028 8.092529 11.343850 10.536297 4.381555 7.424250 6.931889 1.810245 0.000000 6.072994 2.821460 7.253986 2.873603 7.046355 7.691037 5.207601 4.856974 6.747647 4.526127 5.571298 3.670337 5.851380 5.201574 4.457909 4.077388 5.601174 3.101638 2.183808 5.852182 7.971408 1.102736 5.999877 8.318585 5.831361 3.163651 6.829836 3.916225 6.573323 3.112068 2.519579 7.533502 8.935810 0.000000 6.177388 2.724698 7.525485 3.998930 6.691661 7.155768 5.620754 4.959581 6.364181 4.657780 5.412039 4.224259 5.709705 5.338043 4.731330 4.595203 5.841744 3.642833 2.183971 6.168803 8.278618 1.103613 6.362483 8.338374 5.756922 4.110982 6.534131 4.730061 6.731240 2.557005 3.112663 8.021162 9.300197 1.796866 0.000000 7.465777 3.448287 7.903975 4.176680 8.205847 8.847461 5.703838 6.162410 7.972995 5.993459 6.946859 5.335922 7.248022 6.689829 5.614241 5.718500 6.576050 4.223571 2.164790 6.554432 8.390735 1.105934 7.372293 8.455016 7.049944 4.894054 8.139873 5.572857 7.592068 2.528386 2.568765 7.923257 9.437800 1.788822 1.789243 0.000000 2.135170 7.577143 10.864979 6.807660 7.467848 6.735550 9.718163 6.566318 6.431594 5.237480 5.126886 4.237243 4.085978 2.784864 7.350554 2.897833 8.633491 7.091142 7.958500 9.678560 12.068491 6.994386 1.107089 12.828955 7.187031 4.729089 4.536313 2.398057 9.032501 8.870155 8.325386 11.842443 12.721882 6.126902 6.770779 7.635566 0.000000 2.135151 6.932434 10.845840 6.607662 7.513276 6.716011 9.459865 6.543320 6.440221 5.215173 5.122399 4.217334 4.087121 2.773965 7.240132 2.879717 8.604025 6.767796 7.111102 9.562313 11.987709 5.939849 1.107121 12.559580 7.222306 4.727693 4.550093 2.397281 9.125488 7.912131 7.621896 11.753090 12.761378 5.218344 5.562447 6.468362 1.812252 0.000000 2.047276 8.453184 12.070634 8.097957 8.049675 6.855347 10.904067 7.548749 6.853105 6.155018 5.713868 5.366240 4.421030 3.324100 8.448729 3.969638 9.769403 8.208529 8.786309 10.863501 13.304234 7.680172 1.099222 13.927413 8.067102 6.030759 4.514370 3.693422 10.139535 9.572068 9.317663 13.141048 14.008137 6.974124 7.235183 8.248187 1.803307 1.803626 0.000000 11.678208 5.055778 2.798262 5.888412 7.788665 9.818478 2.859632 6.378288 8.711180 7.622654 8.682638 8.144851 9.959494 10.325194 5.185505 9.483911 4.267761 5.252691 5.494191 3.039214 2.181479 7.020110 12.298849 1.102803 6.507956 7.655917 10.772257 9.981676 4.707977 5.154009 5.268052 2.512504 3.109400 7.505826 7.422934 7.503582 12.315844 11.913944 13.344397 0.000000 12.357719 6.233197 2.723158 6.999292 7.721605 9.868961 4.015498 6.787534 8.825026 8.144419 9.055284 8.890123 10.420754 10.975345 5.781350 10.266811 4.597122 6.273574 6.954349 3.623300 2.184044 8.447567 13.123585 1.103685 6.654942 8.518627 11.139932 10.884436 4.617322 6.665257 6.817029 3.106248 2.550792 8.873260 8.741087 9.048732 13.123397 12.865069 14.153681 1.795826 0.000000 13.239893 6.733374 3.443840 7.233017 9.125916 11.261898 4.136993 7.798826 10.146226 9.101360 10.176509 9.621642 11.490357 11.867565 6.599706 10.991271 5.502620 6.752003 7.132179 4.200058 2.171346 8.661257 13.847962 1.106054 7.861258 9.072261 12.303581 11.463938 5.760795 6.837079 6.756638 2.552725 2.537707 9.081044 9.140414 9.096234 13.785459 13.501142 14.910268 1.789606 1.790537 0.000000 C15H18N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,21,19,16,12,13,17,14,10,15,11,20,18,8,9,7,4,5,6,1,3,2/E:(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s8;s9s10;s10;s11;s1s13;s8;s12s14;s15;s2s4s15;s2;s3s7s17;s3;s19;s1;s21;s8;s12;s13;s16;s17;s19;s19;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662965 0.1186352 0.0978130 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= 16290 NPrTT= 83994 LenC2= 13217 LenP2D= 40653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 262 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1216.26952210442 -1216.33601831729 -0.066496212872 -1214.25893764276 2.077080674526 -1216.14075876808 -1.881821125320 -1216.19716997235 -0.056411204267 -1216.67414080410 -0.476970831751 -1216.59143267409 0.082708130014 -1216.81813264923 -0.226699975143 -1216.87741053353 -0.059277884297 -1216.88624649567 -0.008835962146 -1216.88811880515 -0.001872309473 -1216.88868715175 -0.000568346602 -1216.88875762175 -0.000070470006 -1216.88875984301 -0.000002221254 -1216.88878749162 -0.000027648616 -1216.88878182253 0.000005669094 -1216.88878837704 -0.000006554510 -1216.88878802758 0.000000349457 -1216.88878843007 -0.000000402487 -1216.88878856309 -0.000000133018 -1216.88878856532 -0.000000002234 -1216.88878856559 -0.000000000269 -1216.88878856569 -0.000000000099 -1216.88878856567 0.000000000024 -1216.88878857 24 1.211443721842e+03 -6.967757417595e+03 2.478890086362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272080. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.87D+03 3.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.11D+03 1.09D+01. 126 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.90D+00 1.15D-01. 126 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.16D-03 2.92D-03. 96 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.44D-07 4.29D-05. 19 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 4.72D-11 9.02D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 5.01D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.081 -5.724 227.510 -16.273 -21.855 136.344 825.593 47.921 505.261 -96.498 -109.525 273.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4290.100S 2018-04-14T12:07:36.000+02:00 -18.81698 -18.81505 -18.80602 -18.80511 -18.79866 -18.77429 -18.75229 -14.21578 -14.06365 -10.05011 -10.02485 -9.99598 -9.99340 -9.99084 -9.98842 -9.96949 -9.96199 -9.95190 -9.94426 -9.93764 -9.93747 -9.92341 -9.90141 -9.89040 -1.11127 -1.02175 -0.99689 -0.99223 -0.95647 -0.94450 -0.92083 -0.90902 -0.82036 -0.75592 -0.74975 -0.71337 -0.70932 -0.69340 -0.65871 -0.65313 -0.63730 -0.60427 -0.58674 -0.56993 -0.55732 -0.53658 -0.51190 -0.50158 -0.49416 -0.48335 -0.47542 -0.47251 -0.46098 -0.45129 -0.43466 -0.43330 -0.43293 -0.42809 -0.42252 -0.41325 -0.40694 -0.40158 -0.39632 -0.39242 -0.38864 -0.38504 -0.37876 -0.36377 -0.36019 -0.35695 -0.34868 -0.34429 -0.33915 -0.33192 -0.32185 -0.30426 -0.30281 -0.29867 -0.28997 -0.27477 -0.26764 -0.26714 -0.26590 -0.24898 -0.24786 -0.24639 -0.23503 -0.22602 -0.19612 -0.14448 -0.08971 -0.06899 -0.05485 -0.03798 0.02104 0.02252 0.04723 0.05441 0.06081 0.06784 0.07625 0.08292 0.09071 0.09414 0.10074 0.10248 0.10858 0.11752 0.12677 0.13243 0.14344 0.14652 0.15001 0.15192 0.15424 0.15825 0.16061 0.16467 0.16998 0.17263 0.17655 0.18254 0.18872 0.19598 0.19779 0.20485 0.20560 0.21318 0.21367 0.22216 0.23196 0.23481 0.24558 0.24966 0.25311 0.26053 0.26519 0.26729 0.27315 0.27887 0.28029 0.28258 0.28656 0.29642 0.30041 0.30194 0.30910 0.31364 0.32313 0.32599 0.33364 0.34638 0.35090 0.35392 0.36189 0.36429 0.36907 0.37691 0.38275 0.38839 0.39573 0.39720 0.41510 0.41969 0.42413 0.43402 0.44365 0.44475 0.45692 0.46697 0.47264 0.47806 0.48795 0.49943 0.51563 0.51936 0.52312 0.54097 0.55086 0.55870 0.57400 0.58835 0.59496 0.59828 0.60840 0.62546 0.63688 0.67296 0.68326 0.69697 0.70484 0.71493 0.71904 0.72296 0.75418 0.76802 0.77669 0.78165 0.79982 0.80755 0.81349 0.82229 0.83147 0.83873 0.85643 0.86524 0.87353 0.87804 0.87835 0.89052 0.91367 0.91612 0.93404 0.94479 0.96905 0.98317 0.98873 0.99742 1.00449 1.02533 1.03249 1.04623 1.05544 1.06399 1.07607 1.08392 1.08756 1.09131 1.09311 1.10822 1.12113 1.13353 1.13981 1.16013 1.20235 1.22572 1.23795 1.26458 1.27890 1.33626 1.36167 1.36636 1.38811 1.46920 1.48907 1.57109 1.68348 1.72119 1.73916 1.74809 1.79199 1.80526 22.23537 22.32902 22.47834 22.49339 22.49419 22.50207 22.52016 22.54085 22.55831 22.61110 22.61710 22.63769 22.67851 22.70054 22.75416 31.34102 31.50967 41.44893 41.50627 41.52808 41.53157 41.55078 41.55686 41.56967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255649 -0.230088 -0.278275 -0.232679 -0.261202 -0.194520 -0.274414 -0.478072 0.025030 0.347310 0.215322 -0.308933 -0.497282 0.366074 0.443655 -0.378090 -0.541587 0.121873 -0.253206 0.274230 -0.264186 -0.661479 -0.535062 -0.665762 0.359671 0.292800 0.309414 0.254923 0.276860 0.230180 0.248771 0.233476 0.222894 0.241359 0.230082 0.220997 0.224849 0.224089 0.253981 0.249571 0.227994 0.215077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O N N C C C C C C C C C C C C C C C -0.255649 -0.230088 -0.278275 -0.232679 -0.261202 -0.194520 -0.274414 -0.118401 0.025030 0.347310 0.215322 -0.016134 -0.187867 0.366074 0.443655 -0.123166 -0.264727 0.121873 0.225745 0.274230 0.192184 0.030960 0.167857 0.026880 0.00000 -4.99320617e-01 2.03706339e+00 -2.45631215e-01 4.08081296e+02 -5.72354020e+00 2.27509770e+02 -1.62726103e+01 -2.18552636e+01 1.36344304e+02 -8.4761 -0.0010 -0.0009 0.0003 3.3675 5.3628 11.8211 21.1420 28.4846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0218 20.4998 28.4067 37.9404 45.0558 59.8756 69.2072 77.6033 84.4364 95.2802 102.8108 119.6841 153.9457 161.6238 176.8501 184.6911 193.0000 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