Gaussian 09 GINC-KIMIK2070 CBGUSER 000271117 EM64L-G09RevD.01 16-Mar-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 280.19349999999986 0 1 AuxInfo=1/0/N:11,20,17,18,21,22,14,15,16,19,9,12,13,7,10,8,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:36OO1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s1s6;s2s5s6;s7;s3s4;s4;s10;s5s12;s9;s9;s12;s14;s15;s13;s17s18;s16;s19s21;s7;s11;s11;s11;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4419.inp" -scrdir="/scratch/" chk=000271117.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271117 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 6 7 8 10 6 10 11 8 13 27 7 8 9 23 14 15 12 24 25 26 13 16 19 17 28 18 29 21 30 20 31 20 32 22 33 34 22 35 36 1.4417 1.4738 1.2077 1.2187 1.4432 1.4073 1.4838 1.4111 1.4287 1.028 1.5253 1.53 1.4842 1.0987 1.4014 1.4028 1.4935 1.1033 1.104 1.1072 1.4072 1.4104 1.4144 1.3975 1.0914 1.397 1.0893 1.3907 1.0963 1.3986 1.0893 1.3994 1.089 1.3905 1.0893 1.0891 1.4025 1.089 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 13 1 1 4 4 7 1 1 6 6 9 2 2 5 7 7 14 3 3 4 4 4 4 24 24 25 10 10 13 5 5 12 9 9 17 9 9 18 12 12 21 14 14 20 15 15 20 13 13 22 17 17 18 16 16 22 19 19 21 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 27 27 4 8 7 8 8 9 23 9 23 23 5 6 6 14 15 15 4 12 12 24 25 26 25 26 26 13 16 16 12 19 19 17 28 28 18 29 29 21 30 30 20 31 31 20 32 32 22 33 33 18 34 34 22 35 35 21 36 36 121.7534 117.4413 120.7784 126.6318 116.3964 116.8481 116.3492 116.3484 122.8506 111.3133 120.5385 117.1359 112.6802 121.4718 118.8004 115.567 119.3346 126.3056 114.3595 120.4922 119.1382 120.3657 119.2419 122.8194 117.9268 110.3207 110.4152 109.6834 108.8564 108.5339 108.991 126.2011 114.887 118.7683 123.4675 116.5043 120.0196 119.6958 119.565 120.7392 119.5663 120.3275 120.1047 121.1289 118.5575 120.3066 120.1029 119.8518 120.0452 120.2009 119.8628 119.9363 120.0437 120.1025 119.8531 120.0676 119.9763 119.956 119.6933 120.2294 120.0706 120.331 119.8446 119.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 13 13 27 27 8 8 27 27 4 4 8 8 1 1 4 4 7 7 1 1 6 6 23 23 7 7 15 15 7 7 14 14 3 3 4 4 10 10 16 16 10 10 13 13 5 5 12 12 9 9 28 28 9 9 29 29 12 12 30 30 14 14 31 31 15 15 32 32 13 13 33 33 16 16 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 1 7 8 1 7 8 3 12 3 12 24 25 26 24 25 26 2 6 2 6 12 19 12 19 9 23 9 23 2 5 2 5 2 5 14 15 14 15 14 15 17 28 17 28 18 29 18 29 13 16 13 16 5 19 5 19 21 30 21 30 22 33 22 33 20 31 20 31 20 32 20 32 22 35 22 35 18 34 18 34 17 34 17 34 21 36 21 36 19 36 19 36 -152.343 -83.1143 71.1973 25.7837 95.0124 -110.676 178.531 -0.2472 0.4661 -178.3121 75.133 -45.2368 -165.364 -106.7211 132.9092 12.7819 179.3358 -0.4753 3.5299 -176.2812 38.2894 -142.778 -145.9214 33.0112 0.6417 156.6986 -151.3975 4.6594 -25.9463 153.8493 110.5137 -69.6906 -94.4981 85.2975 -18.9915 161.7179 -85.6988 95.0106 117.5193 -61.7713 -178.9521 1.1211 0.3298 -179.597 179.0688 -1.3789 -0.2228 179.3295 138.3356 -37.2261 -42.933 141.5053 4.4512 -174.4456 179.8578 0.961 175.9675 -3.0794 0.0526 -178.9942 -179.9644 0.3385 -0.9928 179.3101 -0.1997 179.92 179.7262 -0.1541 -0.0143 179.9484 -179.5676 0.395 -1.0401 179.9082 177.9902 -1.0615 -0.0356 -179.9198 179.8445 -0.0397 0.1433 -179.9725 -179.8193 0.0649 -0.0014 -179.9258 179.6964 -0.2279 1.012 -179.0636 -179.9348 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11761 LenP2D= 38557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00159 0.00803 0.01102 0.01199 0.01430 0.01642 0.01694 0.01735 0.01868 0.01982 0.02047 0.02053 0.02080 0.02087 0.02102 0.02109 0.02109 0.02115 0.02117 0.02124 0.02128 0.02138 0.02166 0.02205 0.02685 0.03204 0.03809 0.04303 0.06202 0.07302 0.07633 0.13485 0.14499 0.15343 0.15681 0.15838 0.15982 0.15996 0.16000 0.16001 0.16001 0.16003 0.16011 0.16014 0.16031 0.16235 0.16569 0.18910 0.19900 0.21974 0.22002 0.22016 0.22225 0.22515 0.23060 0.23510 0.23900 0.24372 0.25109 0.25141 0.25284 0.26169 0.26919 0.28687 0.30536 0.32142 0.32971 0.33296 0.33331 0.33817 0.34102 0.34146 0.34397 0.34631 0.34660 0.34894 0.34902 0.34914 0.34926 0.34931 0.35113 0.35489 0.37076 0.39170 0.40534 0.40739 0.41707 0.41890 0.42600 0.43091 0.43767 0.44350 0.44942 0.45573 0.45854 0.45981 0.46067 0.46672 0.49894 0.86286 0.99686 RFO step: Lambda=-5.06586343D-08. 1 2 3 0.00219799 0.00000276 0.00000000 0.00000210 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 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.77886 2.87682 2.37746 2.39967 2.73561 2.64227 2.79329 2.64123 2.70092 1.93781 2.88185 2.88656 2.81359 2.07828 2.67953 2.68255 2.84949 2.08936 2.08217 2.08002 2.70173 2.68369 2.68701 2.66618 2.06719 2.66599 2.07334 2.65656 2.06805 2.67309 2.06991 2.67276 2.07010 2.65778 2.07249 2.07031 2.67615 2.06810 2.06974 2.11175 2.06453 2.10453 2.23484 1.99452 2.04364 2.01831 2.03379 2.12387 1.96621 2.08441 2.07674 1.95872 2.17414 2.00127 2.01672 2.13876 2.18891 1.95548 2.13764 2.06370 2.08184 2.12209 2.10897 2.05206 1.93328 1.92051 1.87384 1.89755 1.91074 1.92806 2.18935 2.01793 2.06828 2.16166 2.03514 2.08504 2.09714 2.08685 2.09887 2.10275 2.08962 2.09079 2.12573 2.04634 2.11066 2.10053 2.08870 2.09395 2.09439 2.09227 2.09650 2.11092 2.07719 2.09503 2.08958 2.09696 2.09662 2.08330 2.09825 2.10151 2.09281 2.08871 2.10167 -2.52579 -1.29610 1.35769 0.68945 1.91914 -1.71025 3.03210 -0.12125 -0.18482 2.94501 1.22714 -0.87154 -2.97062 -1.84112 2.34339 0.24430 3.04846 -0.10106 0.06580 -3.08372 0.70036 -2.49753 -2.60400 0.48129 0.02168 2.69592 -2.60024 0.07400 -0.44270 2.70709 1.95000 -1.18339 -1.66721 1.48259 0.38560 -2.75215 -0.81692 2.32852 2.79570 -0.34205 3.13293 -0.03569 -0.01254 3.10202 -3.12774 0.00763 0.01757 -3.13025 2.44981 -0.55674 -0.68012 2.59652 0.09621 -2.98757 3.09922 0.01544 3.02076 -0.08845 0.00432 -3.10489 -3.10622 0.04668 -0.01832 3.13458 -0.00003 3.13969 -3.11440 0.02532 -0.00997 3.13860 3.13786 0.00324 -0.02140 3.13672 3.08662 -0.03844 0.00776 3.14118 -3.13196 0.00146 -0.00276 -3.13619 3.13184 -0.00158 0.00120 -3.13838 3.13137 -0.00821 0.01850 -3.12512 -3.13965 -0.00009 0.00004 -0.00003 0.00008 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00015 -0.00019 0.00006 0.00005 -0.00018 0.00011 -0.00010 0.00002 0.00007 0.00003 0.00007 -0.00010 0.00000 -0.00007 0.00007 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00007 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00065 0.00044 0.00031 0.00032 0.00011 -0.00002 -0.00015 -0.00013 0.00020 0.00022 0.00355 0.00352 0.00346 0.00322 0.00319 0.00313 -0.00055 -0.00064 0.00018 0.00009 0.00027 0.00044 -0.00050 -0.00032 0.00020 -0.00031 0.00024 -0.00027 -0.00034 -0.00025 0.00011 0.00021 0.00001 0.00010 -0.00222 -0.00248 -0.00235 -0.00262 -0.00187 -0.00213 -0.00019 -0.00016 0.00008 0.00010 0.00022 0.00003 -0.00003 -0.00022 -0.00013 -0.00006 -0.00015 -0.00008 0.00026 0.00008 0.00019 0.00000 -0.00008 -0.00002 0.00000 0.00006 -0.00018 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00007 -0.00007 -0.00004 -0.00006 0.00015 0.00013 0.00001 -0.00003 -0.00006 -0.00009 -0.00003 0.00003 -0.00003 0.00004 0.00007 0.00001 0.00009 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00003 0.00006 2.77910 2.87636 2.37756 2.39966 2.73542 2.64232 2.79325 2.64124 2.70076 1.93784 2.88181 2.88655 2.81364 2.07833 2.67950 2.68250 2.84954 2.08939 2.08215 2.08001 2.70181 2.68364 2.68705 2.66622 2.06724 2.66599 2.07336 2.65657 2.06806 2.67311 2.06991 2.67281 2.07011 2.65777 2.07252 2.07031 2.67619 2.06811 2.06974 2.11161 2.06481 2.10442 2.23483 1.99433 2.04373 2.01849 2.03374 2.12380 1.96640 2.08425 2.07678 1.95888 2.17375 2.00143 2.01674 2.13873 2.18911 1.95532 2.13728 2.06399 2.08190 2.12213 2.10900 2.05200 1.93343 1.92032 1.87391 1.89760 1.91056 1.92817 2.18925 2.01796 2.06834 2.16169 2.03521 2.08494 2.09715 2.08678 2.09894 2.10270 2.08965 2.09081 2.12573 2.04633 2.11066 2.10050 2.08870 2.09398 2.09443 2.09225 2.09649 2.11096 2.07712 2.09505 2.08957 2.09698 2.09661 2.08328 2.09829 2.10150 2.09282 2.08870 2.10167 -2.52514 -1.29566 1.35800 0.68977 1.91925 -1.71028 3.03195 -0.12138 -0.18462 2.94523 1.23069 -0.86802 -2.96716 -1.83789 2.34658 0.24743 3.04791 -0.10170 0.06598 -3.08363 0.70063 -2.49709 -2.60450 0.48097 0.02188 2.69561 -2.60000 0.07373 -0.44304 2.70684 1.95012 -1.18318 -1.66720 1.48269 0.38338 -2.75463 -0.81927 2.32590 2.79383 -0.34418 3.13274 -0.03586 -0.01247 3.10212 -3.12751 0.00766 0.01754 -3.13047 2.44968 -0.55680 -0.68026 2.59644 0.09648 -2.98749 3.09941 0.01544 3.02068 -0.08847 0.00431 -3.10484 -3.10639 0.04651 -0.01832 3.13458 -0.00008 3.13964 -3.11448 0.02524 -0.01001 3.13854 3.13801 0.00337 -0.02140 3.13669 3.08657 -0.03853 0.00773 3.14121 -3.13199 0.00150 -0.00269 -3.13617 3.13193 -0.00155 0.00121 -3.13840 3.13137 -0.00824 0.01849 -3.12510 -3.13963 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000012 0.009042 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.748978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 6 7 8 10 6 10 11 8 13 27 7 8 9 23 14 15 12 24 25 26 13 16 19 17 28 18 29 21 30 20 31 20 32 22 33 34 22 35 36 1.4705 1.5223 1.2581 1.2699 1.4476 1.3982 1.4781 1.3977 1.4293 1.0254 1.525 1.5275 1.4889 1.0998 1.4179 1.4195 1.5079 1.1056 1.1018 1.1007 1.4297 1.4201 1.4219 1.4109 1.0939 1.4108 1.0972 1.4058 1.0944 1.4145 1.0953 1.4144 1.0954 1.4064 1.0967 1.0956 1.4162 1.0944 1.0953 -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 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 6 6 10 8 8 13 1 1 4 4 7 1 1 6 6 9 2 2 5 7 7 14 3 3 4 4 4 4 24 24 25 10 10 13 5 5 12 9 9 17 9 9 18 12 12 21 14 14 20 15 15 20 13 13 22 17 17 18 16 16 22 19 19 21 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 27 27 4 8 7 8 8 9 23 9 23 23 5 6 6 14 15 15 4 12 12 24 25 26 25 26 26 13 16 16 12 19 19 17 28 28 18 29 29 21 30 30 20 31 31 20 32 32 22 33 33 18 34 34 22 35 35 21 36 36 120.9942 118.2886 120.581 128.0468 114.2777 117.0917 115.6409 116.5278 121.6889 112.6554 119.4279 118.9886 112.2264 124.5692 114.6641 115.5498 122.542 125.4153 112.0409 122.4779 118.241 119.2807 121.5869 120.8352 117.5745 110.7687 110.0372 107.3633 108.7217 109.4771 110.4699 125.4403 115.6191 118.5036 123.8542 116.6047 119.4637 120.1574 119.568 120.2564 120.4789 119.7266 119.7935 121.7953 117.2465 120.9317 120.3518 119.6735 119.9747 119.9998 119.8785 120.1205 120.9466 119.0141 120.0361 119.7241 120.147 120.1272 119.3645 120.2208 120.4079 119.909 119.6742 120.4167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 13 13 27 27 8 8 27 27 4 4 8 8 1 1 4 4 7 7 1 1 6 6 23 23 7 7 15 15 7 7 14 14 3 3 4 4 10 10 16 16 10 10 13 13 5 5 12 12 9 9 28 28 9 9 29 29 12 12 30 30 14 14 31 31 15 15 32 32 13 13 33 33 16 16 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 1 7 8 1 7 8 3 12 3 12 24 25 26 24 25 26 2 6 2 6 12 19 12 19 9 23 9 23 2 5 2 5 2 5 14 15 14 15 14 15 17 28 17 28 18 29 18 29 13 16 13 16 5 19 5 19 21 30 21 30 22 33 22 33 20 31 20 31 20 32 20 32 22 35 22 35 18 34 18 34 17 34 17 34 21 36 21 36 19 36 19 -144.7174 -74.2612 77.79 39.5024 109.9585 -97.9903 173.7268 -6.9471 -10.5895 168.7366 70.3102 -49.9353 -170.204 -105.4882 134.2663 13.9976 174.6637 -5.7905 3.77 -176.6842 40.1277 -143.0979 -149.1983 27.5762 1.2424 154.4649 -148.9828 4.2396 -25.365 155.1049 111.7269 -67.8033 -95.5239 84.9459 22.0935 -157.6864 -46.8059 133.4142 160.182 -19.5979 179.5036 -2.0451 -0.7187 177.7326 -179.2061 0.437 1.0068 -179.3502 140.3636 -31.8988 -38.9678 148.7698 5.5126 -171.1749 177.5721 0.8847 173.0769 -5.0677 0.2473 -177.8973 -177.973 2.6749 -1.0495 179.5984 -0.0017 179.8912 -178.4423 1.4507 -0.5711 179.8284 179.7861 0.1856 -1.2264 179.7208 176.8505 -2.2022 0.4444 179.9763 -179.4482 0.0837 -0.1583 -179.6902 179.4413 -0.0907 0.0686 -179.8159 179.4142 -0.4704 1.0601 -179.0562 -179.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 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6.414868 7.345929 5.956898 8.016493 6.646580 6.899861 8.914753 4.347743 4.344833 5.324042 2.512006 2.513970 8.535176 0.000000 7.276084 7.574524 4.869868 5.833371 5.364253 6.103346 6.031698 6.372493 5.678444 4.649104 7.126166 3.456948 3.938158 6.251710 5.231451 2.173175 6.393888 5.397663 3.437252 5.991146 1.094393 2.184515 6.205378 7.744502 7.765993 7.046281 5.854248 6.892732 5.143869 2.519426 7.106415 5.442964 4.345954 6.451746 0.000000 7.333554 6.829308 6.082459 6.320229 4.594037 6.123722 6.096817 5.836115 6.261264 5.439323 7.744059 3.943945 3.448969 7.248942 5.796921 3.432626 7.748115 6.408458 2.168609 7.369551 2.185325 1.095257 5.872208 8.113032 8.406576 7.968717 4.687018 7.844237 5.260452 4.350305 8.640455 6.398943 2.497633 8.029303 2.524601 0.000000 0.3610619 0.2946676 0.2281330 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= 241 241 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11764 LenP2D= 38530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.674918460951 -989.343899920047 0.331018540904 -989.960228226893 -0.616328306845 -990.050686403476 -0.090458176584 -990.079345570642 -0.028659167166 -990.084238889855 -0.004893319213 -990.084790960796 -0.000552070941 -990.084846431674 -0.000055470878 -990.084859073524 -0.000012641850 -990.084931371732 -0.000072298209 -990.084933924730 -0.000002552998 -990.084931735264 0.000002189466 -990.084934984881 -0.000003249616 -990.084935117448 -0.000000132567 -990.084935120811 -0.000000003363 -990.084935120942 -0.000000000132 -990.084935121041 -0.000000000099 -990.084935121044 -0.000000000003 -990.084935121 18 9.862749594708e+02 -5.909303841672e+03 2.132647805115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78910708e-02 1.58964260e+00 -9.76125641e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012714216 -0.024040410 0.001527318 0.004554349 -0.075110825 -0.016657364 0.002128036 0.025469202 0.067364866 -0.008423241 0.000103973 -0.001116705 -0.006780274 0.010143938 0.007723963 0.017026723 0.007321783 -0.001229937 0.002674276 0.009584213 -0.006420074 0.004423607 0.061391444 0.008077937 0.005086156 -0.005804683 -0.000697397 -0.007583922 -0.030239729 -0.051426107 -0.000369999 0.000697690 0.004386753 -0.005895296 0.002194372 0.003946808 0.004692398 -0.013418299 -0.011376659 -0.002427685 -0.008287749 0.001804414 0.004480278 0.002416588 -0.003661359 -0.005168590 0.003230645 0.008835535 -0.009189782 -0.002388690 0.004043652 0.002993836 0.009671500 -0.001717519 0.001664869 -0.003592775 -0.000595480 -0.007017879 0.007984463 0.002672793 0.000114254 0.011216127 0.001356521 0.007277965 0.008828477 -0.006603522 0.005218800 0.000101493 0.000277948 0.000170809 -0.001632967 0.000422852 0.002748217 0.000762757 -0.001096671 0.003535237 0.000682582 -0.005276552 -0.004867765 -0.002482110 0.000411923 -0.000198313 -0.002325740 -0.000280583 0.003862034 0.000761121 -0.002039136 0.000596551 -0.002096411 -0.000316068 -0.003897941 -0.000826305 0.001498395 0.001330600 0.004318087 -0.000442548 0.001532011 -0.003147008 -0.003231981 -0.002872105 0.003369011 0.001077555 -0.000309664 0.003782720 0.000613238 0.001605667 0.001361517 -0.001856810 0.075110825 0.014176085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.100567915526 -990.100592468883 -0.000024553358 -990.100592081362 0.000000387521 -990.100592574025 -0.000000492662 -990.100592578572 -0.000000004547 -990.100592585230 -0.000000006658 -990.100592585480 -0.000000000250 -990.100592585494 -0.000000000015 -990.100592585503 -0.000000000008 -990.100592586 9 9.853715886475e+02 -5.883181545314e+03 2.120127306766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.804478 -18.762353 -18.741993 -14.061472 -14.053447 -10.028185 -10.021502 -10.013883 -9.985333 -9.983322 -9.941247 -9.933337 -9.932513 -9.932035 -9.929555 -9.925097 -9.923721 -9.921668 -9.919176 -9.918773 -9.917591 -9.917278 -1.012490 -0.972849 -0.956737 -0.888931 -0.865358 -0.794871 -0.791702 -0.716926 -0.709695 -0.702575 -0.687723 -0.678037 -0.641762 -0.619699 -0.603319 -0.581915 -0.562510 -0.554641 -0.545572 -0.527891 -0.499088 -0.483794 -0.480167 -0.464046 -0.445270 -0.437066 -0.429049 -0.422146 -0.416502 -0.404283 -0.402164 -0.394807 -0.386746 -0.382981 -0.378017 -0.373365 -0.364016 -0.359065 -0.349858 -0.345157 -0.341771 -0.330476 -0.328682 -0.322291 -0.312566 -0.306150 -0.285418 -0.256544 -0.252921 -0.242579 -0.238585 -0.233375 -0.222461 -0.215568 -0.207720 -0.083731 -0.074049 -0.062323 -0.049612 -0.036786 -0.010590 0.016827 0.026208 0.052923 0.074224 0.079162 0.081153 0.091344 0.096149 0.103089 0.106529 0.117213 0.121460 0.123296 0.124209 0.133915 0.140662 0.148366 0.152360 0.156953 0.161106 0.171498 0.179547 0.187204 0.192243 0.198520 0.204688 0.210667 0.215347 0.226046 0.230178 0.232776 0.239561 0.245067 0.252710 0.262602 0.270349 0.275376 0.281780 0.283577 0.291736 0.304776 0.307897 0.309526 0.321361 0.327900 0.334259 0.334380 0.343517 0.348649 0.350936 0.351930 0.359412 0.361753 0.365193 0.368813 0.375211 0.380523 0.383329 0.391902 0.393155 0.401615 0.409421 0.415648 0.418658 0.422166 0.431949 0.440864 0.445867 0.458357 0.472813 0.477807 0.479357 0.488575 0.490597 0.505151 0.510351 0.526212 0.551289 0.563039 0.572794 0.575788 0.588243 0.597443 0.605691 0.612062 0.616799 0.625338 0.639656 0.649873 0.655948 0.660539 0.669079 0.692094 0.702701 0.717878 0.740681 0.750006 0.763254 0.799894 0.809419 0.829167 0.831887 0.842218 0.857927 0.876417 0.879698 0.894236 0.905151 0.911326 0.927039 0.936804 0.942635 0.952615 0.968501 0.970345 0.985971 1.002407 1.013729 1.039370 1.045265 1.062468 1.073815 1.096434 1.112722 1.113465 1.124429 1.146983 1.165938 1.189732 1.199176 1.210550 1.228270 1.284528 1.289081 1.367423 1.380980 1.433437 1.475256 1.486663 1.524530 1.683081 1.711504 1.724924 22.243620 22.319566 22.447793 22.491936 22.519105 22.534366 22.542663 22.559728 22.576592 22.584518 22.615111 22.652076 22.659647 22.669120 22.679959 22.757584 22.767859 31.486094 31.538681 41.535316 41.536722 41.566352 29.116348 29.117182 29.117330 22.044151 22.044838 15.955620 15.956203 15.956436 15.955633 15.955955 15.953389 15.954541 15.954352 15.955934 15.956948 15.954180 15.955600 15.954702 15.955679 15.956155 15.954771 15.955174 2.226862 2.513375 2.438253 2.103387 2.180323 1.594779 1.508871 1.603438 1.660636 1.755596 1.609659 1.688147 1.778890 1.706835 1.731369 1.492937 1.458644 1.550000 1.670924 1.406360 1.405811 1.498521 1.399512 1.265145 1.436859 1.368274 1.386997 1.520042 1.507305 1.293733 1.403392 1.407645 1.272629 1.323982 2.200656 1.636014 1.682617 1.461898 1.578965 1.255312 1.379094 1.506279 1.541027 1.476514 1.385853 1.637870 1.546824 2.256797 1.386701 1.995532 1.239924 1.530851 1.667967 2.242353 2.226491 1.716205 1.801605 1.537668 1.388520 1.976288 1.966046 2.261981 2.134252 1.458937 1.670146 1.639022 1.191046 1.607401 1.819302 1.391027 1.333545 1.643403 1.251876 1.207352 1.301760 1.296934 1.422115 1.337769 1.867312 1.563740 1.187533 1.552999 2.085669 1.285777 1.559898 1.481005 1.458790 1.359278 1.386278 1.519975 1.538888 1.500771 1.551532 1.380731 1.433410 1.616017 1.344294 1.715051 1.714750 1.777308 1.372265 1.676731 1.833725 1.553101 1.604131 1.651423 1.789765 2.100968 2.078871 1.754213 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57.382677 57.381382 80.072478 80.072179 105.842115 105.842636 105.842931 9.853715886475D+02 PT9385.300S 2018-03-16T07:30:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.242188 -0.166230 -0.227506 -0.206446 -0.459466 0.200260 -0.284237 0.061563 0.415298 0.130206 -0.626875 0.162263 0.344453 -0.402859 -0.352812 -0.338627 -0.223432 -0.246050 -0.412206 -0.238192 -0.262671 -0.209369 0.262642 0.245105 0.255055 0.271358 0.327896 0.264794 0.253192 0.273547 0.235085 0.235207 0.246541 0.235019 0.241795 0.237888 0.00000 -10.02818 -10.02150 -10.01388 -9.98533 -9.98332 -9.94125 -9.93334 -9.93251 -9.93203 -9.92955 -9.92510 -9.92372 -9.92167 -9.91918 -9.91877 -9.91759 -9.91728 -1.01249 -0.97285 -0.95674 -0.88893 -0.86536 -0.79487 -0.79170 -0.71693 -0.70970 -0.70257 -0.68772 -0.67804 -0.64176 -0.61970 -0.60332 -0.58191 -0.56251 -0.55464 -0.54557 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0.20000 1.17443 0.81415 0.75661 0.53803 0.84123 0.90469 0.85334 0.16783 0.11105 0.07603 1.17439 0.81416 0.75349 0.53777 0.82838 0.94220 0.84245 0.10912 0.14932 0.10078 1.17443 0.81414 0.75846 0.53257 0.83712 0.91959 0.84277 0.16438 0.03512 0.13193 0.51356 0.24624 0.50961 0.24296 0.50967 0.24370 0.50294 0.22090 0.48813 0.18142 0.51442 0.23894 0.51544 0.25413 0.51013 0.21675 0.51538 0.25233 0.51573 0.25428 0.51372 0.24825 0.51540 0.25187 0.51469 0.24729 0.51490 0.24912 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.244106 -0.198146 -0.262056 -0.184710 -0.426790 0.156362 -0.285049 0.048878 0.508110 0.131684 -0.632313 0.172889 0.353997 -0.345268 -0.391355 -0.332001 -0.230449 -0.234804 -0.402989 -0.237397 -0.252052 -0.210517 0.240196 0.247428 0.246635 0.276161 0.330444 0.246636 0.230429 0.273125 0.232283 0.229998 0.238029 0.232725 0.238021 0.235973 0.00000 3.42952452e-01 1.76664869e+00 -8.46306096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8717 4.4904 -2.1511 5.0548 -113.5520 -130.9729 -131.8564 0.3598 -11.2526 -12.5165 11.9084 -5.5124 -6.3960 0.3598 -11.2526 -12.5165 40.8847 104.9691 -45.9001 -9.7908 25.2904 -2.9773 -1.8945 -3.4150 35.6281 -1.5046 -3201.9719 -2741.0143 -1369.6725 36.4043 -209.6980 205.1494 -78.5121 -46.7268 31.8769 -915.4609 -754.1500 -630.6082 -3.4952 13.0634 47.5170 0 -990.1005926 4.533E-9 2.692E-5 8.8536204,-4.0983524,-4.755268,0.2675298,-8.3660657,-9.3057427 C01 [X(C17H14N2O3)] 0.3429525 1.7666487 -0.8463061 @ -0.000028575 0.000023902 -0.000056457 0.000028211 -0.000075607 -0.000021372 -0.000002740 0.000009338 0.000007811 -0.000008938 -0.000039122 -0.000059900 -0.000016241 0.000049186 0.000037688 0.000010023 0.000090544 0.000102523 0.000000476 -0.000108888 0.000053134 -0.000003331 0.000066141 -0.000020370 0.000021308 0.000038729 -0.000042111 0.000002084 -0.000009714 0.000014838 0.000005705 0.000020874 0.000004616 -0.000014867 0.000051832 0.000011932 0.000024597 -0.000076270 -0.000032233 0.000013791 -0.000014916 -0.000005345 -0.000010659 -0.000008788 0.000011899 -0.000013936 -0.000021189 -0.000000385 -0.000004764 -0.000003842 0.000005382 0.000005505 -0.000004196 -0.000002965 -0.000008795 0.000024628 0.000013026 -0.000008795 0.000005348 -0.000001480 -0.000001443 0.000010667 0.000010360 0.000001801 -0.000000659 -0.000000026 0.000002881 0.000012688 -0.000013655 -0.000000210 -0.000007138 0.000001543 0.000001684 -0.000008618 -0.000007017 0.000000200 -0.000002547 -0.000007445 0.000001443 -0.000012531 -0.000002696 0.000000141 -0.000009425 0.000001441 0.000009254 0.000003684 -0.000005086 -0.000002493 -0.000000659 0.000004624 -0.000003901 -0.000006134 -0.000003262 0.000002442 0.000001770 -0.000003727 0.000002976 -0.000004613 0.000000810 -0.000002810 -0.000000801 -0.000003994 -0.000002392 0.000002902 0.000002944 0.000000369 0.000003422 0.000004954 280.19349999999986 AuxInfo=1/0/N:11,20,17,18,21,22,14,15,16,19,9,12,13,7,10,8,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:36OO1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s1s6;s2s5s6;s7;s3s4;s4;s10;s5s12;s9;s9;s12;s14;s15;s13;s17s18;s16;s19s21;s7;s11;s11;s11;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000271117 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:11,20,17,18,21,22,14,15,16,19,9,12,13,7,10,8,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:36OO1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s1s6;s2s5s6;s7;s3s4;s4;s10;s5s12;s9;s9;s12;s14;s15;s13;s17s18;s16;s19s21;s7;s11;s11;s11;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23661.inp" -scrdir="/scratch/" chk=000271117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271117 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000071 0.080892 0.019311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.397268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.5819899265 248 584 248 77 77 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 36 36 36 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 0 280.19349999999986 AuxInfo=1/0/N:11,20,17,18,21,22,14,15,16,19,9,12,13,7,10,8,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:36OO1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s1s6;s2s5s6;s7;s3s4;s4;s10;s5s12;s9;s9;s12;s14;s15;s13;s17s18;s16;s19s21;s7;s11;s11;s11;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971866 0.000000 4.716668 5.435415 0.000000 2.469889 3.430694 2.329720 0.000000 3.720106 2.329826 4.240772 2.994238 0.000000 1.470508 2.478584 3.642543 1.447625 2.426751 0.000000 1.522349 3.480346 4.465608 2.596274 3.314607 1.525008 0.000000 2.549922 1.258100 4.386459 2.476361 1.397677 1.527501 2.635896 0.000000 2.594474 4.923667 4.399254 3.130369 4.422509 2.668160 1.488889 3.975573 0.000000 3.694668 4.337670 1.269851 1.398231 3.102718 2.476955 3.330188 3.210086 3.512606 0.000000 2.922683 3.992048 2.830135 1.478143 4.183165 2.511709 3.637187 3.417579 4.089515 2.498586 0.000000 4.201825 4.421645 2.418508 2.486103 2.522600 2.847578 3.364345 3.186379 3.592780 1.507887 3.854177 0.000000 4.252062 3.674585 3.664514 3.090811 1.429262 2.869336 3.417686 2.541380 4.090125 2.611106 4.484795 1.429695 0.000000 3.029991 5.668760 4.138921 3.199227 5.314151 3.264703 2.548457 4.760846 1.417943 3.597570 3.730676 4.147520 4.971956 0.000000 3.849534 5.853097 5.237983 4.321908 5.025796 3.802025 2.496414 4.866164 1.419546 4.389632 5.424116 4.039831 4.436653 2.448384 0.000000 5.363143 5.810702 2.854199 3.682182 3.789109 4.131074 4.326086 4.569252 4.128547 2.478383 4.954114 1.420146 2.449223 4.584287 4.193879 0.000000 4.428412 7.054864 4.778540 4.403980 6.507536 4.623319 3.833150 6.096005 2.451780 4.506822 4.864357 4.971838 5.951916 1.410885 2.821125 5.036648 0.000000 5.027041 7.204390 5.753872 5.275455 6.273648 5.017832 3.801507 6.178828 2.457031 5.159162 6.257332 4.880402 5.511360 2.828783 1.410780 4.681377 2.446491 0.000000 5.446164 4.677576 4.796454 4.492641 2.425871 4.165158 4.419207 3.692658 4.968483 3.881799 5.902000 2.462862 1.421906 5.991647 4.937876 2.806887 6.822375 5.917142 0.000000 5.263648 7.727902 5.550766 5.311600 6.924606 5.354877 4.326144 6.705825 2.838010 5.210968 6.024730 5.295090 6.187105 2.451214 2.446647 5.080716 1.414538 1.414366 6.791944 0.000000 6.338200 6.486615 4.215918 4.913497 4.270039 5.108515 5.141029 5.292929 4.985458 3.796533 6.259819 2.469180 2.843781 5.659214 4.706369 1.405791 6.025586 5.138531 2.443323 5.787451 0.000000 6.374807 6.004103 5.021890 5.239896 3.731830 5.121686 5.183508 4.933228 5.362303 4.345258 6.658327 2.848728 2.461028 6.290824 5.064101 2.436022 6.859064 5.752925 1.406437 6.619843 1.416158 0.000000 2.189450 3.441889 5.344757 3.502806 3.308511 2.221470 1.099780 2.755724 2.199718 4.139015 4.599047 3.836981 3.512112 3.474492 2.674569 4.752438 4.637706 4.076524 4.245627 4.882376 5.304621 5.087009 0.000000 3.319219 3.604790 3.488843 2.136907 4.155314 2.887917 4.230042 3.324370 4.950681 3.137962 1.105639 4.366382 4.739917 4.746959 6.278203 5.585635 5.938522 7.220403 6.148699 7.077478 6.817225 7.053092 5.051459 0.000000 2.551539 4.297127 3.673574 2.124855 4.825980 2.730959 3.516661 3.849057 3.869228 3.293876 1.101836 4.568727 5.173471 3.339452 5.276213 5.624613 4.483396 6.065327 6.572165 5.739528 6.922563 7.329856 4.506841 1.794022 0.000000 3.909401 4.981593 2.335635 2.089863 4.855625 3.403129 4.426883 4.316070 4.600135 2.537480 1.100698 4.036393 4.920465 4.013242 5.857698 4.912996 4.905801 6.500151 6.295535 6.094383 6.285768 6.875624 5.440667 1.801535 1.809376 0.000000 4.536112 2.500081 5.085391 3.944028 1.025445 3.353380 4.209920 2.045390 5.380266 4.027722 5.017198 3.369859 2.104583 6.322124 5.900642 4.518122 7.518948 7.167489 2.609306 7.892208 4.780855 3.993804 4.033743 4.821703 5.683835 5.693116 0.000000 2.685009 5.367171 3.932666 2.797103 5.325075 3.061927 2.774282 4.584628 2.176697 3.480983 2.922474 4.372611 5.195263 1.093912 3.438875 5.018787 2.177744 3.922409 6.381707 3.443012 6.224605 6.826880 3.816890 3.933769 2.358225 3.228533 6.323617 0.000000 4.154525 5.705155 5.793979 4.767372 4.790323 4.010310 2.692143 4.770916 2.182536 4.816651 5.999017 4.170348 4.230780 3.442982 1.097164 4.347946 3.918281 2.175376 4.483787 3.439708 4.581284 4.654671 2.423460 6.735100 5.929975 6.529230 5.541741 4.345720 0.000000 5.713362 6.515852 2.533057 3.883512 4.667593 4.597454 4.767839 5.274241 4.299787 2.604041 4.953800 2.153486 3.427272 4.426793 4.414615 1.094365 4.645592 4.630756 3.900389 4.742172 2.180700 3.436326 5.362024 5.704509 5.584740 4.698141 5.459467 4.839254 4.797600 0.000000 5.073185 7.750651 5.038383 4.896573 7.300339 5.324493 4.717765 6.832829 3.441992 5.004122 5.071627 5.684465 6.772330 2.172673 3.916450 5.721673 1.095347 3.439715 7.712842 2.179204 6.794451 7.727272 5.599660 6.160203 4.623458 4.939298 8.323502 2.504457 5.013597 5.171832 0.000000 5.981436 7.989460 6.605350 6.241051 6.925296 5.923775 4.670581 6.962028 3.447703 6.019487 7.296179 5.540818 6.072334 3.924217 2.174871 5.157179 3.440821 1.095448 6.243298 2.180697 5.344278 5.908458 4.759259 8.240193 7.142407 7.529793 7.751206 5.017782 2.501650 5.147945 4.347266 0.000000 5.851899 4.633883 5.750797 5.197911 2.613945 4.658660 4.908634 3.879637 5.650088 4.776401 6.564179 3.452099 2.176540 6.779550 5.594630 3.903597 7.685784 6.663178 1.096717 7.637504 3.438442 2.173706 4.526932 6.679630 7.206682 7.065817 2.398433 7.143933 4.983962 4.997005 8.613240 6.934905 0.000000 6.333063 8.816159 6.287995 6.294927 7.951354 6.426760 5.421643 7.780472 3.933569 6.097606 6.939194 6.179931 7.135516 3.443355 3.439907 5.789139 2.181230 2.180863 7.663552 1.095560 6.414867 7.345928 5.956898 8.016494 6.646580 6.899862 8.914753 4.347744 4.344833 5.324042 2.512006 2.513969 8.535176 0.000000 7.276084 7.574525 4.869868 5.833371 5.364252 6.103346 6.031698 6.372493 5.678444 4.649104 7.126166 3.456947 3.938158 6.251710 5.231451 2.173175 6.393888 5.397663 3.437251 5.991145 1.094393 2.184515 6.205378 7.744503 7.765993 7.046281 5.854248 6.892732 5.143869 2.519426 7.106414 5.442964 4.345953 6.451745 0.000000 7.333553 6.829308 6.082459 6.320229 4.594036 6.123722 6.096816 5.836115 6.261263 5.439323 7.744059 3.943944 3.448968 7.248942 5.796921 3.432626 7.748115 6.408458 2.168609 7.369551 2.185326 1.095257 5.872207 8.113033 8.406576 7.968717 4.687018 7.844236 5.260451 4.350304 8.640455 6.398943 2.497632 8.029303 2.524601 0.000000 C17H14N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:11,20,17,18,21,22,14,15,16,19,9,12,13,7,10,8,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:36OO1O1NNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s1s6;s2s5s6;s7;s3s4;s4;s10;s5s12;s9;s9;s12;s14;s15;s13;s17s18;s16;s19s21;s7;s11;s11;s11;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610618 0.2946676 0.2281330 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= 12880 NPrTT= 66934 LenC2= 11764 LenP2D= 38530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.687128345852 -989.179372945551 0.507755400301 -989.817168936434 -0.637795990882 -990.082766030896 -0.265597094462 -990.090407504613 -0.007641473717 -990.098589793361 -0.008182288748 -990.100059434327 -0.001469640966 -990.100249617846 -0.000190183520 -990.100307366003 -0.000057748156 -990.100313434814 -0.000006068811 -990.100589044242 -0.000275609428 -990.100591292294 -0.000002248052 -990.100590292115 0.000001000178 -990.100592240767 -0.000001948652 -990.100592287079 -0.000000046312 -990.100592290400 -0.000000003321 -990.100592290825 -0.000000000425 -990.100592290927 -0.000000000102 -990.100592290878 0.000000000049 -990.100592291 19 9.853714887761e+02 -5.883180729178e+03 2.120126658184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.29D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.51D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.60D-01 7.45D-02. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.96D-04 1.13D-03. 92 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 9.10D-08 2.54D-05. 16 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 9.49D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.64D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.405 -17.525 231.230 -33.339 -7.749 163.279 339.763 -62.912 495.503 -107.525 -2.211 353.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5725.800S 2018-03-16T07:54:47.000+01:00 -18.80449 -18.76236 -18.74199 -14.06148 -14.05343 -10.02819 -10.02151 -10.01389 -9.98534 -9.98334 -9.94126 -9.93333 -9.93252 -9.93205 -9.92955 -9.92512 -9.92374 -9.92167 -9.91918 -9.91878 -9.91759 -9.91728 -1.01250 -0.97285 -0.95674 -0.88893 -0.86536 -0.79488 -0.79169 -0.71693 -0.70970 -0.70258 -0.68773 -0.67804 -0.64176 -0.61970 -0.60332 -0.58192 -0.56251 -0.55464 -0.54558 -0.52790 -0.49908 -0.48380 -0.48016 -0.46404 -0.44527 -0.43707 -0.42905 -0.42215 -0.41650 -0.40428 -0.40217 -0.39481 -0.38676 -0.38299 -0.37802 -0.37337 -0.36402 -0.35907 -0.34986 -0.34516 -0.34178 -0.33048 -0.32869 -0.32229 -0.31257 -0.30615 -0.28543 -0.25655 -0.25292 -0.24258 -0.23859 -0.23338 -0.22247 -0.21557 -0.20772 -0.08374 -0.07405 -0.06233 -0.04961 -0.03679 -0.01059 0.01681 0.02619 0.05292 0.07420 0.07916 0.08116 0.09134 0.09615 0.10308 0.10652 0.11721 0.12146 0.12329 0.12420 0.13391 0.14066 0.14836 0.15236 0.15694 0.16106 0.17149 0.17955 0.18719 0.19221 0.19853 0.20468 0.21060 0.21534 0.22604 0.23018 0.23278 0.23950 0.24505 0.25270 0.26257 0.27028 0.27534 0.28181 0.28357 0.29174 0.30475 0.30786 0.30949 0.32135 0.32791 0.33423 0.33438 0.34349 0.34866 0.35096 0.35192 0.35939 0.36175 0.36518 0.36881 0.37519 0.38053 0.38331 0.39191 0.39315 0.40163 0.40940 0.41565 0.41864 0.42215 0.43195 0.44082 0.44585 0.45837 0.47280 0.47779 0.47938 0.48857 0.49059 0.50513 0.51033 0.52618 0.55131 0.56301 0.57276 0.57579 0.58820 0.59741 0.60569 0.61205 0.61679 0.62530 0.63966 0.64987 0.65594 0.66053 0.66908 0.69209 0.70271 0.71788 0.74066 0.75000 0.76323 0.79989 0.80946 0.82918 0.83192 0.84222 0.85792 0.87639 0.87968 0.89424 0.90514 0.91133 0.92704 0.93679 0.94263 0.95261 0.96847 0.97033 0.98592 1.00240 1.01371 1.03936 1.04524 1.06246 1.07376 1.09642 1.11271 1.11346 1.12442 1.14698 1.16590 1.18973 1.19917 1.21051 1.22825 1.28452 1.28907 1.36741 1.38097 1.43345 1.47527 1.48666 1.52453 1.68306 1.71148 1.72491 22.24361 22.31956 22.44779 22.49193 22.51910 22.53437 22.54266 22.55971 22.57659 22.58452 22.61511 22.65207 22.65963 22.66912 22.67996 22.75757 22.76786 31.48609 31.53870 41.53531 41.53672 41.56635 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.244082 -0.198153 -0.262000 -0.184644 -0.426858 0.156322 -0.285270 0.049059 0.508048 0.131723 -0.632329 0.172462 0.354237 -0.345121 -0.391243 -0.331983 -0.230531 -0.234786 -0.402960 -0.237350 -0.252076 -0.210475 0.240266 0.247433 0.246619 0.276168 0.330418 0.246541 0.230435 0.273128 0.232293 0.229990 0.238025 0.232702 0.238030 0.235962 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 O O O N N C C C C C C C C C C C C C C C C C -0.244082 -0.198153 -0.262000 -0.184644 -0.096440 0.156322 -0.045003 0.049059 0.508048 0.131723 0.137892 0.172462 0.354237 -0.098580 -0.160808 -0.058855 0.001762 -0.004796 -0.164935 -0.004649 -0.014047 0.025487 0.00000 -2.93492379e-01 1.84798932e+00 -6.73539495e-01 1.94405114e+02 -1.75246302e+01 2.31230149e+02 -3.33394591e+01 -7.74943776e+00 1.63279465e+02 -9.9894 -5.2550 -0.0006 -0.0005 0.0007 3.8650 27.4154 31.7218 50.9345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1094 31.5313 50.8996 73.7342 81.7059 89.1711 111.7456 120.0430 150.3398 177.1748 225.4481 258.3468 276.8667 287.2541 301.7642 339.0270 362.5288 371.1787 393.2404 402.6222 418.3025 440.2588 489.1071 515.8350 541.3237 569.3512 600.2278 612.1285 614.3824 642.4233 645.1616 659.1291 684.0317 699.6296 716.8850 756.5249 764.7043 772.9471 776.8304 827.2908 849.0677 855.1581 865.5800 886.0683 917.4199 930.6672 961.1012 970.8008 975.6756 990.2101 992.1827 998.2213 1026.2394 1027.0158 1055.2216 1083.3059 1088.8553 1108.7812 1126.5302 1168.1349 1174.5169 1177.8763 1187.3894 1191.7765 1216.5312 1233.9032 1267.1874 1293.2053 1304.0052 1323.2471 1347.3094 1374.1505 1375.5501 1393.6708 1406.6653 1418.3911 1445.5057 1453.6588 1474.9412 1480.5215 1486.7340 1490.0973 1567.2160 1587.1970 1592.3106 1614.0581 1615.2785 1641.6906 2991.7788 3083.5455 3085.0606 3120.7774 3125.3826 3127.8674 3133.1373 3145.3821 3146.4942 3159.1331 3161.2908 3173.6810 3175.2607 3503.9024 4.0833 5.4609 6.1960 5.7368 1.4876 3.5390 3.3317 3.4498 3.9727 5.5664 5.4497 4.6316 6.9014 4.5250 4.5958 6.2944 7.4080 5.7109 5.9311 2.8094 7.1633 4.9435 5.0902 3.7572 3.8081 5.2600 4.8497 3.1177 3.8029 6.2254 5.3984 5.1926 4.6789 1.7741 2.7346 3.1956 2.1952 3.7994 1.5900 5.0126 1.2966 3.9905 2.3380 2.3647 1.4877 5.3530 1.4807 3.4362 1.4973 5.9660 1.3614 1.3306 2.1803 2.3542 1.8537 1.6191 1.6576 1.9804 1.3119 3.0451 1.0806 1.1684 1.2986 1.9570 2.5169 1.9422 1.7115 2.2763 4.5110 1.7148 3.9847 4.3089 3.2259 3.3684 1.9329 1.2557 2.1371 2.7420 1.0783 2.2232 2.0410 1.1950 7.8131 7.8835 5.9896 6.2119 6.1031 6.4216 1.0361 1.0961 1.0909 1.0874 1.0880 1.1017 1.0873 1.0894 1.0926 1.0937 1.0965 1.0987 1.1001 1.0757 0.0018 0.0032 0.0095 0.0184 0.0059 0.0166 0.0245 0.0293 0.0529 0.1030 0.1632 0.1821 0.3117 0.2200 0.2466 0.4263 0.5736 0.4636 0.5404 0.2683 0.7385 0.5645 0.7175 0.5890 0.6575 1.0046 1.0294 0.6883 0.8458 1.5138 1.3239 1.3292 1.2899 0.5116 0.8280 1.0776 0.7563 1.3374 0.5653 2.0213 0.5507 1.7194 1.0321 1.0939 0.7377 2.7317 0.8058 1.9081 0.8398 3.4466 0.7896 0.7812 1.3529 1.4630 1.2161 1.1195 1.1579 1.4345 0.9809 2.4482 0.8783 0.9551 1.0787 1.6377 2.1946 1.7422 1.6193 2.2429 4.5194 1.7691 4.2616 4.7939 3.5963 3.8547 2.2534 1.4884 2.6310 3.4138 1.3821 2.8712 2.6581 1.5633 11.3066 11.7012 8.9475 9.5348 9.3819 10.1971 5.4639 6.1404 6.1176 6.2400 6.2617 6.3504 6.2885 6.3501 6.3731 6.4311 6.4566 6.5203 6.5347 7.7811 0.0303 0.3906 1.8957 0.2885 1.5123 1.3009 1.3435 0.1669 2.7636 1.8461 1.8295 7.4806 3.8749 1.0473 1.3790 13.2871 1.4420 6.1253 4.6993 0.1606 5.1429 0.1873 7.1135 17.1090 1.8101 4.1918 19.8507 18.6291 16.6037 26.3608 5.7378 11.4956 44.6292 63.5174 40.0329 22.0182 22.1506 10.2042 78.1256 8.9656 0.2633 4.6511 0.7306 1.9332 0.6788 21.7975 4.6688 4.5124 0.5526 0.3102 0.8081 0.1184 11.9935 6.8224 5.4899 14.0653 1.8638 21.1432 3.6442 45.3670 0.8846 10.0529 8.8103 16.0016 19.4188 18.9387 5.3279 31.4826 47.0413 14.5583 217.6547 2.3731 9.3476 1.8845 7.6047 70.8075 10.0137 55.7351 17.7238 26.7122 7.2860 13.6709 105.8367 155.7627 0.6493 57.0049 6.8720 379.4864 36.0841 11.0109 16.4300 5.9253 5.5721 0.5596 1.3867 8.4666 19.9720 9.2345 25.8203 9.1112 15.1409 32.1693 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 -0.02 0.03 -0.03 0.07 -0.05 0.03 -0.02 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 0.00 -0.01 0.02 -0.02 0.03 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