Gaussian 09 GINC-KIMIK2027 CBGUSER 000299109 EM64L-G09RevD.01 20-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 250.15269999999987 0 1 AuxInfo=1/0/N:12,14,15,10,11,13,17,18,16,19,8,9,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2/rA:34OONN2N2N2N2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;;;;;s3;s10s11;s1s10;s11s13;s2s10;s3s6;s5s16;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6521.inp" -scrdir="/scratch/" chk=000299109.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 000299109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 13 29 15 30 4 11 16 5 17 16 19 18 19 18 31 32 19 33 34 12 13 15 20 12 14 21 22 23 14 24 25 26 27 28 17 18 1.4409 0.9741 1.4344 0.9751 1.3979 1.4892 1.401 1.2809 1.409 1.3623 1.3914 1.3736 1.3963 1.3685 1.0084 1.009 1.3782 1.0081 1.0082 1.5409 1.5504 1.5336 1.1207 1.5446 1.5409 1.1224 1.1034 1.106 1.5423 1.1088 1.1035 1.1073 1.1033 1.1085 1.4466 1.4265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 4 4 11 3 4 16 18 18 18 31 19 19 33 12 12 12 13 13 15 3 3 3 12 12 14 10 10 10 11 11 22 1 1 1 10 10 14 11 11 11 13 13 25 2 2 2 10 10 27 3 3 6 5 5 16 7 7 8 6 6 7 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 11 16 16 5 17 19 19 31 32 32 33 34 34 13 15 20 15 20 20 12 14 21 14 21 21 11 22 23 22 23 23 10 14 24 14 24 24 13 25 26 25 26 26 10 27 28 27 28 28 6 17 17 16 18 18 8 17 17 7 9 9 110.7759 110.7316 124.3408 108.2548 127.3776 111.2203 108.9281 112.5244 118.3332 120.9262 120.4164 118.6565 119.9025 119.9193 118.5327 106.1915 113.3153 108.7874 111.9501 108.1642 108.2816 110.9072 110.8972 106.3323 106.0191 111.2901 111.4776 106.3797 111.4868 111.2249 112.188 109.2277 106.385 106.7093 109.6452 108.322 107.8737 111.768 112.3615 106.7746 112.2761 109.7878 111.8312 109.8675 106.3201 110.5338 109.7819 102.9682 112.6409 111.6074 108.8664 130.7675 103.995 125.2374 107.6005 134.9969 117.4024 118.4394 119.1858 122.3744 127.2979 116.7409 115.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 29 29 29 30 30 30 11 16 4 4 4 16 16 16 4 4 11 11 3 4 4 19 19 16 16 19 19 18 18 31 31 32 32 33 33 34 34 13 13 13 15 15 15 20 20 20 12 12 12 15 15 15 20 20 20 12 12 12 13 13 13 20 20 20 3 3 3 14 14 14 21 21 21 3 3 3 12 12 12 21 21 21 1 1 1 10 10 10 24 24 24 3 3 6 6 5 5 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 15 15 15 4 4 11 11 11 11 11 11 16 16 16 16 5 17 17 16 16 19 19 18 18 19 19 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 10 14 24 10 27 28 5 5 12 14 21 12 14 21 6 17 6 17 17 16 18 3 17 7 9 8 17 6 9 7 17 7 17 6 7 6 7 11 22 23 11 22 23 11 22 23 1 14 24 1 14 24 1 14 24 2 27 28 2 27 28 2 27 28 10 22 23 10 22 23 10 22 23 13 25 26 13 25 26 13 25 26 11 25 26 11 25 26 11 25 26 5 18 5 18 7 8 7 8 170.0824 -73.3395 49.5994 -62.477 62.3826 178.1972 178.6374 0.3997 -65.5969 51.9232 173.2742 112.2968 -130.1831 -8.8321 179.8062 -0.3118 1.6373 -178.4806 -0.3021 0.095 -179.7268 179.1714 -0.6885 1.6197 -177.1742 -179.5671 0.6319 -1.6554 177.1467 0.1268 179.9211 -179.5232 0.2711 -8.0122 173.0549 -173.1813 7.8857 22.0407 144.6376 -96.8009 145.3386 -92.0645 26.4971 -94.1695 28.4274 146.989 108.7118 -9.0388 -133.04 -15.4389 -133.1895 102.8093 -134.659 107.5904 -16.4109 78.2056 -45.0111 -167.8342 -161.7237 75.0596 -47.7635 -42.5727 -165.7894 71.3875 93.6815 -28.4722 -146.1758 -26.7784 -148.9321 93.3643 -148.1583 89.688 -28.0156 -99.4554 23.4468 141.4879 21.011 143.9132 -98.0457 142.2702 -94.8276 23.2135 -123.2736 113.5471 -4.2687 -7.4319 -130.6112 111.573 116.2103 -6.969 -124.7848 0.1419 -180.0 -179.9675 -0.1093 179.9596 0.1668 0.1509 -179.6419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9103 LenP2D= 29530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.42D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00239 0.00303 0.00413 0.01045 0.01144 0.01196 0.01605 0.01649 0.01731 0.01760 0.01848 0.01903 0.01965 0.01979 0.01983 0.02106 0.02107 0.02351 0.03742 0.04111 0.04295 0.04478 0.04830 0.04858 0.04926 0.04987 0.05174 0.05267 0.05626 0.05772 0.05970 0.06096 0.06312 0.06981 0.07194 0.07325 0.09222 0.11667 0.11977 0.13359 0.13868 0.14787 0.15071 0.15964 0.16000 0.16001 0.16012 0.16697 0.18687 0.19275 0.21484 0.23149 0.24671 0.25001 0.25007 0.25028 0.25078 0.25431 0.26059 0.26281 0.27748 0.28265 0.28947 0.29198 0.31433 0.31762 0.32040 0.32744 0.32785 0.32891 0.33086 0.33281 0.33343 0.33594 0.34200 0.34671 0.39440 0.39985 0.41195 0.41728 0.44060 0.44963 0.46147 0.46224 0.46253 0.46290 0.46436 0.48516 0.49203 0.49795 0.51306 0.51870 0.52450 0.52974 0.58488 RFO step: Lambda=-4.06785309D-07. 1 2 3 0.00116817 0.00000103 0.00000000 0.00000117 0.00000103 0.00000103 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.80113 1.87031 2.79124 1.87189 2.71606 2.78997 2.60545 2.54269 2.63807 2.57316 2.60081 2.57261 2.62002 2.58526 1.92343 1.92347 2.59769 1.92005 1.91966 2.93309 2.94946 2.90939 2.08956 2.93731 2.92883 2.08631 2.08582 2.09528 2.94998 2.09058 2.08279 2.08953 2.09235 2.08078 2.68890 2.70719 1.89637 1.89842 2.12439 1.91848 2.23965 1.87579 1.88765 1.94717 2.06564 2.07997 2.09306 2.11012 2.08038 2.07805 2.12475 1.83244 1.99363 1.88811 1.99265 1.87297 1.87859 1.95211 1.94905 1.83961 1.80092 1.95552 1.97033 1.81838 1.98535 1.92570 1.95047 1.88826 1.89315 1.89584 1.94061 1.91252 1.85433 1.92051 1.93886 1.86073 1.95684 1.88514 1.97712 1.87929 1.90108 1.94605 1.94065 1.82378 1.93115 1.93154 1.88720 2.25734 1.82055 2.20527 1.92229 2.32249 2.03840 2.08301 2.07675 2.12343 2.23314 2.03818 2.01187 2.94541 -1.30329 0.84683 -1.17705 0.98715 3.01902 3.11062 0.00515 -1.42483 0.58356 2.72913 1.67346 -2.60133 -0.45576 -3.14024 -0.00501 0.04052 -3.10743 -0.00293 -0.00016 3.13904 3.13210 -0.00184 0.00375 -3.13695 3.14060 -0.00065 -0.00264 3.13807 -0.00295 3.13828 -3.13627 0.00497 -0.00008 -3.14089 -3.14150 0.00087 0.58750 2.71558 -1.43562 2.78356 -1.37155 0.76045 -1.40818 0.71990 2.85189 1.81985 -0.26932 -2.36972 -0.37682 -2.46599 1.71679 -2.45709 1.73692 -0.36348 1.12880 -1.04076 -3.13230 -3.04508 1.06855 -1.02299 -0.96798 -3.13754 1.05410 1.42091 -0.73006 -2.81311 -0.67646 -2.82744 1.37271 -2.80101 1.33120 -0.75184 -1.59121 0.58180 2.67649 0.50825 2.68126 -1.50723 2.62278 -1.48739 0.60730 -2.20980 1.91288 -0.19039 -0.15004 -2.31055 1.86937 1.93844 -0.22207 -2.32534 0.00325 -3.13638 3.13873 -0.00090 -3.13688 0.00507 0.00219 -3.13905 0.00003 -0.00008 -0.00001 -0.00009 0.00001 0.00001 0.00001 0.00008 -0.00009 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00008 -0.00001 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00005 0.00001 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00005 -0.00009 0.00002 0.00001 -0.00005 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00008 0.00008 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00006 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 -0.00006 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00007 -0.00004 0.00000 -0.00010 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00007 0.00010 0.00013 -0.00006 -0.00008 0.00013 -0.00011 -0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 0.00000 -0.00004 0.00014 0.00010 0.00004 -0.00005 -0.00004 0.00001 -0.00005 0.00008 -0.00004 0.00002 0.00002 -0.00009 0.00001 0.00011 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00008 -0.00001 -0.00005 0.00005 -0.00001 0.00003 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00005 -0.00001 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0.00004 0.00004 -0.00007 0.00006 0.00007 0.00018 -0.00004 -0.00020 0.00033 0.00004 -0.00031 -0.00010 -0.00008 0.00015 0.00020 0.00018 -0.00039 0.00028 -0.00021 -0.00007 -0.00031 -0.00005 0.00000 0.00007 0.00022 0.00006 0.00016 0.00004 0.00010 0.00000 -0.00019 -0.00011 0.00006 -0.00007 -0.00028 0.00025 -0.00006 0.00008 0.00010 -0.00003 -0.00008 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 0.00092 0.00079 0.00083 0.00049 0.00080 0.00071 0.00149 0.00106 0.00010 0.00021 0.00021 0.00062 0.00072 0.00073 -0.00019 -0.00058 -0.00065 -0.00104 -0.00107 0.00075 0.00068 -0.00074 -0.00028 0.00107 -0.00186 0.00030 0.00026 -0.00110 0.00179 0.00004 0.00008 -0.00021 -0.00017 0.00056 -0.00199 0.00189 -0.00066 0.00029 0.00087 0.00061 0.00051 0.00109 0.00083 0.00034 0.00092 0.00067 -0.00097 -0.00079 -0.00103 -0.00111 -0.00093 -0.00117 -0.00094 -0.00076 -0.00099 -0.00029 -0.00042 -0.00064 -0.00019 -0.00032 -0.00054 -0.00028 -0.00041 -0.00063 0.00060 0.00010 0.00016 0.00044 -0.00005 0.00000 0.00038 -0.00012 -0.00007 -0.00132 -0.00118 -0.00123 -0.00097 -0.00083 -0.00088 -0.00105 -0.00092 -0.00096 0.00141 0.00124 0.00151 0.00105 0.00089 0.00116 0.00140 0.00123 0.00151 -0.00008 -0.00003 -0.00045 -0.00040 0.00047 0.00043 0.00040 0.00036 2.80120 1.87019 2.79119 1.87175 2.71613 2.78993 2.60547 2.54295 2.63788 2.57324 2.60093 2.57259 2.61997 2.58527 1.92342 1.92344 2.59771 1.92005 1.91966 2.93304 2.94919 2.90934 2.08953 2.93742 2.92910 2.08629 2.08574 2.09537 2.95001 2.09057 2.08279 2.08948 2.09221 2.08083 2.68901 2.70722 1.89651 1.89847 2.12423 1.91854 2.23977 1.87565 1.88774 1.94717 2.06562 2.07989 2.09311 2.11015 2.08029 2.07810 2.12480 1.83238 1.99369 1.88818 1.99283 1.87292 1.87839 1.95243 1.94909 1.83930 1.80082 1.95544 1.97048 1.81858 1.98553 1.92531 1.95075 1.88804 1.89308 1.89553 1.94056 1.91252 1.85440 1.92074 1.93892 1.86089 1.95688 1.88524 1.97712 1.87910 1.90097 1.94611 1.94058 1.82350 1.93139 1.93148 1.88728 2.25745 1.82052 2.20520 1.92231 2.32244 2.03843 2.08297 2.07677 2.12344 2.23318 2.03814 2.01187 2.94632 -1.30250 0.84766 -1.17656 0.98795 3.01972 3.11211 0.00621 -1.42473 0.58377 2.72934 1.67408 -2.60060 -0.45503 -3.14043 -0.00559 0.03987 -3.10847 -0.00400 0.00059 3.13972 3.13136 -0.00211 0.00481 -3.13881 3.14090 -0.00039 -0.00374 3.13986 -0.00292 3.13837 -3.13648 0.00480 0.00048 3.14030 -3.13961 0.00021 0.58779 2.71645 -1.43500 2.78407 -1.37046 0.76128 -1.40784 0.72082 2.85256 1.81889 -0.27011 -2.37075 -0.37793 -2.46692 1.71562 -2.45803 1.73616 -0.36448 1.12851 -1.04118 -3.13294 -3.04527 1.06823 -1.02353 -0.96826 -3.13795 1.05348 1.42151 -0.72996 -2.81295 -0.67602 -2.82749 1.37271 -2.80064 1.33108 -0.75191 -1.59253 0.58062 2.67527 0.50728 2.68043 -1.50810 2.62172 -1.48831 0.60634 -2.20839 1.91412 -0.18887 -0.14899 -2.30966 1.87053 1.93984 -0.22083 -2.32383 0.00317 -3.13641 3.13828 -0.00130 -3.13641 0.00549 0.00259 -3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000026 0.005452 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.175154e-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 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 13 29 15 30 4 11 16 5 17 16 19 18 19 18 31 32 19 33 34 12 13 15 20 12 14 21 22 23 14 24 25 26 27 28 17 18 1.4823 0.9897 1.4771 0.9906 1.4373 1.4764 1.3787 1.3455 1.396 1.3617 1.3763 1.3614 1.3865 1.3681 1.0178 1.0179 1.3746 1.016 1.0158 1.5521 1.5608 1.5396 1.1057 1.5544 1.5499 1.104 1.1038 1.1088 1.5611 1.1063 1.1022 1.1057 1.1072 1.1011 1.4229 1.4326 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 15 4 4 11 3 4 16 18 18 18 31 19 19 33 12 12 12 13 13 15 3 3 3 12 12 14 10 10 10 11 11 22 1 1 1 10 10 14 11 11 11 13 13 25 2 2 2 10 10 27 3 3 6 5 5 16 7 7 8 6 6 7 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 11 16 16 5 17 19 19 31 32 32 33 34 34 13 15 20 15 20 20 12 14 21 14 21 21 11 22 23 22 23 23 10 14 24 14 24 24 13 25 26 25 26 26 10 27 28 27 28 28 6 17 17 16 18 18 8 17 17 7 9 9 108.6538 108.7717 121.7189 109.9206 128.3225 107.4749 108.1546 111.5649 118.3522 119.1738 119.9236 120.9009 119.1969 119.0637 121.7394 104.9912 114.2266 108.1808 114.1705 107.313 107.6351 111.8475 111.6724 105.4018 103.185 112.0428 112.8916 104.1858 113.7522 110.3344 111.7536 108.1892 108.4693 108.6239 111.1888 109.5793 106.2452 110.0373 111.0886 106.6118 112.1188 108.0107 113.2807 107.6753 108.924 111.5007 111.1913 104.4947 110.6466 110.6694 108.1283 129.3363 104.3098 126.3529 110.1393 133.069 116.7916 119.3478 118.9888 121.6635 127.9493 116.779 115.2716 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 29 29 29 30 30 30 11 16 4 4 4 16 16 16 4 4 11 11 3 4 4 19 19 16 16 19 19 18 18 31 31 32 32 33 33 34 34 13 13 13 15 15 15 20 20 20 12 12 12 15 15 15 20 20 20 12 12 12 13 13 13 20 20 20 3 3 3 14 14 14 21 21 21 3 3 3 12 12 12 21 21 21 1 1 1 10 10 10 24 24 24 3 3 6 6 5 5 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 13 13 13 15 15 15 4 4 11 11 11 11 11 11 16 16 16 16 5 17 17 16 16 19 19 18 18 19 19 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 10 14 24 10 27 28 5 5 12 14 21 12 14 21 6 17 6 17 17 16 18 3 17 7 9 8 17 6 9 7 17 7 17 6 7 6 7 11 22 23 11 22 23 11 22 23 1 14 24 1 14 24 1 14 24 2 27 28 2 27 28 2 27 28 10 22 23 10 22 23 10 22 23 13 25 26 13 25 26 13 25 26 11 25 26 11 25 26 11 25 26 5 18 5 18 7 8 7 168.7594 -74.6733 48.5198 -67.4401 56.5593 172.9769 178.2252 0.295 -81.637 33.4356 156.3676 95.8823 -149.0451 -26.1131 -179.9227 -0.2872 2.3217 -178.0429 -0.1678 -0.0089 179.8538 179.4561 -0.1053 0.2146 -179.7341 179.9432 -0.037 -0.1511 179.7982 -0.1692 179.8104 -179.6948 0.2848 -0.0046 180.0402 -179.9949 0.0498 33.661 155.5911 -82.2548 159.4861 -78.5838 43.5703 -80.6827 41.2474 163.4015 104.2699 -15.431 -135.775 -21.5901 -141.291 98.365 -140.781 99.5181 -20.826 64.6754 -59.6309 -179.4675 -174.4702 61.2235 -58.6131 -55.4614 -179.7677 60.3957 81.412 -41.8296 -161.1792 -38.7585 -162.0001 78.6502 -160.4862 76.2722 -43.0774 -91.1699 33.3347 153.3518 29.1206 153.6251 -86.3577 150.2741 -85.2213 34.7958 -126.612 109.6001 -10.9083 -8.5966 -132.3846 107.1071 111.0643 -12.7236 -133.232 0.1863 -179.7013 179.8362 -0.0514 -179.7299 0.2903 0.1257 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.15269999999987 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2.673886 3.519120 4.340918 3.594779 5.506183 6.416883 5.559288 2.237735 2.214953 1.103766 3.439446 3.411579 3.056001 3.256972 4.222294 5.295625 4.743077 2.451923 2.693332 0.000000 3.309056 3.292873 3.423744 4.337425 5.448810 4.532903 6.791350 7.816049 6.538199 2.198755 2.172871 1.108776 2.900426 2.800272 2.745473 4.303096 5.448067 6.630791 5.849980 3.080176 2.437294 1.795297 0.000000 2.126059 4.397937 3.531095 3.008953 4.255136 5.972847 7.473738 7.357415 8.311130 2.200716 3.184927 3.323130 1.106288 2.214402 3.175517 4.884281 5.207549 6.633867 7.136200 2.300329 4.192936 4.149141 3.928380 0.000000 3.207364 5.839314 2.623876 2.732666 3.901550 4.683902 6.374056 6.685594 6.928962 3.352124 2.214325 3.388406 2.238689 1.102163 4.711964 3.813530 4.422393 5.766103 5.868170 3.651150 2.763462 4.254741 3.865704 2.405507 0.000000 2.465334 5.330487 3.392066 3.991908 5.249328 5.064817 7.208909 7.940575 7.244160 3.119125 2.164370 2.870496 2.169734 1.105734 4.140550 4.551078 5.533033 6.847692 6.403030 3.902047 2.402431 3.913540 2.803775 2.988542 1.796633 0.000000 2.490198 2.142434 5.122203 5.418497 6.623048 6.808210 8.805563 9.349759 8.908864 2.190525 4.080656 2.860605 2.877633 3.907369 1.107224 6.253369 7.070107 8.368818 8.078547 3.081846 4.742455 3.470090 2.567898 3.661128 4.911795 3.946622 0.000000 2.801916 2.051409 5.239714 5.058752 6.162502 7.257583 8.893478 8.982972 9.440384 2.186204 4.608512 3.544163 2.855177 4.300169 1.101102 6.420535 6.897670 8.214549 8.425979 2.494278 5.535176 4.022822 3.780765 3.094562 5.072943 4.700622 1.788029 0.000000 0.989724 5.129673 5.112665 5.043183 6.360589 7.290219 9.188657 9.411066 9.591157 3.326444 4.159766 4.178852 2.028602 2.803667 3.654039 6.473864 7.115917 8.540549 8.595189 4.041115 4.834397 5.234696 4.168684 2.319067 3.205534 2.667920 3.438717 3.578339 0.000000 4.528989 0.990561 4.974161 5.387991 6.268169 6.097626 7.817925 8.461130 7.888689 2.733267 4.345184 2.802473 4.199497 4.948261 2.025977 5.708799 6.448451 7.511628 7.152917 3.048136 4.936430 2.538477 2.839113 4.859734 5.928107 5.272757 2.387664 2.879494 5.511580 0.000000 10.020964 9.413992 5.563565 5.382724 4.122121 4.816411 2.548907 1.017834 4.770187 8.180146 6.987889 7.700493 8.548821 7.950065 9.478579 4.496888 3.359834 2.065216 3.927238 7.461526 7.141307 7.216021 8.648950 8.367604 7.629575 8.846970 10.262403 9.931758 10.401673 9.261121 0.000000 8.842926 8.470459 4.747984 4.162607 2.818556 4.849598 3.278256 1.017854 5.597456 7.107438 6.223882 6.924794 7.362963 6.954512 8.407887 4.051359 2.649364 2.072893 4.429454 6.292620 6.618547 6.585172 7.962938 7.013985 6.565866 7.950721 9.260309 8.713879 9.162521 8.483993 1.770905 0.000000 8.883384 8.385392 4.961043 6.149604 5.997558 2.513702 3.262662 5.606843 1.016048 7.318591 5.343377 5.930004 7.821306 6.731406 8.439163 3.852552 4.690013 4.416517 2.069936 7.338438 4.632742 5.430932 6.201408 8.381588 6.930798 7.000545 8.667506 9.384015 9.443828 7.711156 5.755765 6.474033 0.000000 10.015554 9.332066 5.657104 6.563276 6.040799 3.266677 2.487060 4.728018 1.015841 8.279830 6.414235 7.053366 8.801214 7.779035 9.468928 4.330072 4.645125 3.844546 2.068396 8.080398 5.890962 6.465060 7.523747 9.186396 7.822061 8.224492 9.858726 10.327446 10.548177 8.740495 4.590566 5.709270 1.774885 0.000000 0.7300585 0.1902040 0.1820112 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= 211 212 212 212 212 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9185 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.34D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -922.255875493420 -922.244728545644 0.011146947776 -922.510877390221 -0.266148844576 -922.498192973819 0.012684416402 -922.572798861597 -0.074605887778 -922.582149895242 -0.009351033646 -922.583273454782 -0.001123559539 -922.583431201915 -0.000157747133 -922.583453678084 -0.000022476169 -922.583402111393 0.000051566691 -922.583402388623 -0.000000277230 -922.583402494275 -0.000000105652 -922.583402667390 -0.000000173115 -922.583402688191 -0.000000020801 -922.583402689617 -0.000000001426 -922.583402689788 -0.000000000171 -922.583402689792 -0.000000000004 -922.583402689799 -0.000000000007 -922.583402690 18 9.188139999971e+02 -5.054470298331e+03 1.763447690763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68528499e+00 1.12419065e+00 -1.91648289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022720542 0.010456311 0.006212297 0.009448843 -0.019276823 0.016209105 -0.027052997 0.026206080 0.014062361 0.068499509 0.002395945 -0.009894720 -0.054175133 -0.023415226 -0.000343049 -0.004604822 0.000833014 0.000031451 0.007056322 0.004873319 -0.000353086 0.004507853 0.000858449 -0.000162288 0.003016948 -0.006081423 0.001168663 -0.001648736 -0.009354802 -0.006874286 -0.014018761 0.002426657 0.001383061 0.000432581 0.000611406 0.007281741 -0.003592934 -0.003917140 -0.003809458 -0.006154973 0.001001718 -0.007047652 0.008197809 -0.005044696 -0.010545701 -0.010185187 -0.009399286 -0.001461599 0.014175270 0.015985457 0.003406386 -0.004240693 0.006531460 0.003605943 0.006520138 -0.008621240 -0.005295154 0.004261213 0.008746327 0.000260928 -0.000996383 -0.012451939 -0.002962382 -0.003459397 0.001362154 -0.000658363 0.002035134 0.002122861 -0.001592649 -0.004796719 -0.001568963 0.002513968 -0.002935665 -0.000487693 0.001844671 0.002387090 -0.001994839 0.003123825 -0.000732181 0.004854894 -0.004947076 -0.004930608 0.005770724 -0.000366083 0.001667902 0.002784213 -0.012580151 -0.008634191 0.003865471 0.009339656 -0.008125411 0.004028689 0.002655659 0.005905449 -0.005589513 -0.002955949 0.007383345 0.005516705 -0.000077224 -0.007931157 -0.004028273 -0.001172846 0.068499509 0.011794288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.599048075192 -922.599070893459 -0.000022818268 -922.599069335895 0.000001557564 -922.599071404730 -0.000002068835 -922.599071438948 -0.000000034218 -922.599071453137 -0.000000014189 -922.599071453370 -0.000000000233 -922.599071453470 -0.000000000100 -922.599071453497 -0.000000000027 -922.599071453483 0.000000000015 -922.599071453 10 9.184968373558e+02 -5.070256407603e+03 1.771559183647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757584 -18.745252 -14.075090 -14.062222 -14.034653 -14.033111 -14.020977 -14.000052 -13.999959 -10.014128 -10.006638 -9.981903 -9.957034 -9.949356 -9.937121 -9.926303 -9.902795 -9.901907 -9.896693 -1.003084 -0.927204 -0.924340 -0.909575 -0.878908 -0.852031 -0.825940 -0.801444 -0.758241 -0.727189 -0.677872 -0.649195 -0.625759 -0.603710 -0.596513 -0.570198 -0.546919 -0.527228 -0.508539 -0.496949 -0.493824 -0.471500 -0.457951 -0.444867 -0.439094 -0.432759 -0.427221 -0.424041 -0.416405 -0.390802 -0.375946 -0.363398 -0.355505 -0.343234 -0.336219 -0.327233 -0.319995 -0.308527 -0.301308 -0.284695 -0.282198 -0.274220 -0.270341 -0.258426 -0.244956 -0.230438 -0.223253 -0.217418 -0.210726 -0.203774 -0.195360 -0.075277 -0.032559 -0.014052 0.032327 0.044954 0.052987 0.063332 0.073534 0.081570 0.092331 0.100334 0.101189 0.109010 0.114273 0.120669 0.125351 0.126645 0.137675 0.143675 0.157527 0.161775 0.164106 0.172373 0.176652 0.180237 0.190967 0.197420 0.213957 0.217572 0.226069 0.229284 0.233953 0.240001 0.244963 0.249666 0.259157 0.277931 0.282996 0.297492 0.303279 0.307217 0.312951 0.316573 0.332249 0.333595 0.334782 0.339774 0.345943 0.364835 0.368321 0.371609 0.384767 0.390111 0.403031 0.410799 0.411785 0.422152 0.428208 0.431588 0.443119 0.449060 0.452349 0.462471 0.471715 0.481360 0.499452 0.505952 0.520742 0.529352 0.543828 0.547441 0.553088 0.559739 0.587181 0.598346 0.603553 0.620111 0.626170 0.650623 0.665891 0.670542 0.673985 0.681092 0.701898 0.705096 0.729807 0.755945 0.766933 0.784183 0.790140 0.815809 0.832248 0.846119 0.869717 0.874200 0.886004 0.898543 0.920731 0.928523 0.935563 0.948094 0.963547 0.979072 0.992017 1.012828 1.015541 1.024965 1.049650 1.058720 1.084537 1.099138 1.120477 1.135872 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1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85947 0.94314 0.92533 1.06556 1.30329 1.06640 0.35644 0.50909 0.30760 1.13238 0.85947 0.94781 0.90743 1.27747 1.14571 1.00654 0.48716 0.40301 0.27781 1.15934 0.83077 0.83897 0.74731 0.99236 0.97239 1.07040 0.15192 0.13488 0.32544 1.16039 0.82962 0.93659 0.89168 1.02571 0.79033 0.90649 0.16754 0.08889 0.26586 1.16002 0.82997 0.90890 0.80635 0.84737 1.07284 0.91683 0.00914 0.27444 0.26829 1.15965 0.83045 0.87597 0.73139 0.93732 1.05978 0.95922 0.00750 0.26959 0.24919 1.15963 0.83050 0.87439 0.72129 1.10965 0.90509 0.94942 0.32282 -0.00499 0.25296 1.15905 0.83134 0.82017 0.74609 1.00395 1.01058 1.14164 0.22232 0.24438 0.43788 1.15906 0.83136 0.82293 0.72410 1.00415 1.01513 1.13667 0.20179 0.24622 0.44438 1.17431 0.81407 0.72675 0.55503 0.88091 0.90619 0.84317 0.06035 0.11984 -0.01014 1.17438 0.81405 0.73651 0.58484 0.82730 0.86954 0.89060 0.04966 0.14194 0.03144 1.17431 0.81414 0.72491 0.64423 0.88456 0.89373 0.88067 0.16114 0.15064 0.17599 1.17450 0.81406 0.74243 0.59137 0.71951 0.88587 0.91601 0.00953 0.11006 0.16249 1.17430 0.81413 0.72739 0.64079 0.87959 0.89930 0.88816 0.14159 0.15838 0.16305 1.17442 0.81416 0.74289 0.64043 0.90599 0.95199 0.72028 0.12114 0.26418 0.08496 1.17426 0.81411 0.77095 0.22699 0.85292 0.91044 0.84325 -0.03063 0.10938 0.13667 1.17416 0.81401 0.75320 0.39452 0.90365 0.87410 0.88483 -0.00026 0.16504 0.22344 1.17442 0.81411 0.78135 0.21479 0.90376 0.84469 0.79826 0.15731 -0.04520 0.12652 1.17446 0.81432 0.78459 0.23435 0.86783 0.84884 0.80299 0.18827 0.13274 0.14314 0.51309 0.20879 0.51348 0.22407 0.51351 0.23614 0.51117 0.27488 0.51851 0.23975 0.51188 0.24814 0.50864 0.26080 0.51375 0.26890 0.51720 0.25266 0.49060 0.17032 0.49241 0.17132 0.48705 0.18139 0.48637 0.16454 0.48900 0.18096 0.48857 0.17904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.468679 -0.444793 -0.223784 -0.063107 -0.094151 -0.080051 -0.120746 -0.617398 -0.585787 -0.070471 -0.120257 -0.504318 -0.125832 -0.486679 -0.420446 0.191670 -0.186689 0.229985 0.008473 0.278122 0.262448 0.250349 0.213950 0.241740 0.239978 0.230563 0.217353 0.230141 0.339080 0.336265 0.331558 0.349090 0.330036 0.332390 0.00000 -1.53635927e+00 1.14041966e+00 -3.19872632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9050 2.8987 -0.8130 4.9308 -102.9862 -105.4829 -107.4423 11.1291 -14.6496 7.3832 2.3176 -0.1791 -2.1385 11.1291 -14.6496 7.3832 -197.1399 13.5450 -1.3909 -74.1866 7.8605 -41.2498 -4.3047 35.7162 5.5443 -9.9811 -5779.4776 -891.9967 -889.5469 135.3847 -303.7069 21.9175 -6.8717 -42.9218 -48.6965 -938.4563 -1057.6966 -325.6900 191.0418 -40.7436 29.7251 0 -922.5990715 3.829E-9 5.828E-5 1.7230861,-0.133165,-1.5899211,8.2742243,-10.8916073,5.4892439 C01 [X(C10H15N7O2)] -1.5363593 1.1404197 -0.3198726 @ 0.000029929 -0.000009654 -0.000080359 -0.000014524 0.000081548 0.000025321 -0.000042203 0.000049423 -0.000077157 0.000102868 -0.000023969 0.000098195 -0.000161601 0.000057198 -0.000051582 0.000045316 -0.000002944 0.000100638 0.000010574 -0.000027166 0.000077523 0.000004979 0.000002249 0.000002101 0.000021137 -0.000034903 0.000039644 0.000107604 0.000066183 -0.000032454 -0.000059828 0.000062774 0.000002997 -0.000079194 -0.000102837 -0.000007712 -0.000080450 -0.000059212 0.000049270 0.000037110 -0.000021521 -0.000008860 -0.000034409 0.000062701 0.000007618 0.000071718 0.000027050 0.000115348 0.000019749 -0.000103252 -0.000069807 0.000024054 0.000010113 0.000026502 -0.000123539 0.000109367 -0.000296609 0.000013152 -0.000005818 -0.000002839 -0.000011862 -0.000020167 0.000017300 0.000042229 0.000021532 -0.000002299 0.000034382 0.000025338 -0.000004761 0.000019308 0.000013637 -0.000010391 0.000005788 0.000012664 -0.000003410 0.000011256 -0.000022548 -0.000016373 -0.000021219 -0.000064730 0.000012249 -0.000005572 -0.000043779 0.000000218 0.000000694 0.000018723 0.000086293 0.000029829 -0.000089903 -0.000030655 0.000001146 0.000006496 -0.000005544 -0.000015062 0.000010097 -0.000011454 0.000014492 -0.000005501 0.000025125 0.000002148 0.000000809 0.000025925 250.15269999999987 AuxInfo=1/0/N:12,14,15,10,11,13,17,18,16,19,8,9,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2/rA:34OONN2N2N2N2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;;;;;s3;s10s11;s1s10;s11s13;s2s10;s3s6;s5s16;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000299109 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H15N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.15269999999987 0 1 AuxInfo=1/0/N:12,14,15,10,11,13,17,18,16,19,8,9,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2/rA:34OONN2N2N2N2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;;;;;s3;s10s11;s1s10;s11s13;s2s10;s3s6;s5s16;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7165.inp" -scrdir="/scratch/" chk=000299109-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 000299109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000089 0.071334 0.029644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.493440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1457.6013322033 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.15269999999987 AuxInfo=1/0/N:12,14,15,10,11,13,17,18,16,19,8,9,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2/rA:34OONN2N2N2N2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;;;;;s3;s10s11;s1s10;s11s13;s2s10;s3s6;s5s16;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184973 0.000000 4.641464 5.116164 0.000000 4.692567 5.274893 1.437277 0.000000 6.028606 6.188479 2.244479 1.345534 0.000000 6.759401 6.567782 2.476909 3.639060 3.625318 0.000000 8.717148 8.179872 4.085720 4.571713 3.763361 2.482605 0.000000 9.041421 8.566050 4.657262 4.382470 3.107392 4.249371 2.355949 0.000000 9.050476 8.486740 4.796068 5.818100 5.459048 2.342773 2.332200 4.687980 0.000000 2.472027 2.493785 3.114066 3.240274 4.435996 5.127417 6.897652 7.237335 7.368592 0.000000 3.607693 4.561249 1.476389 2.544948 3.646650 3.159415 5.272704 6.109258 5.451683 2.451037 0.000000 3.345387 3.100757 2.510726 3.310873 4.395071 3.949000 6.017808 6.835355 6.099875 1.552122 1.554357 0.000000 1.482293 3.900044 3.265372 3.215489 4.549853 5.540144 7.336590 7.565151 7.871881 1.560785 2.494472 2.469495 0.000000 2.511342 4.921737 2.504374 2.914607 4.203181 4.540260 6.492619 7.010541 6.831445 2.497234 1.549870 2.432510 1.561064 0.000000 2.716002 1.477061 4.610736 4.711820 5.839523 6.427766 8.212907 8.557800 8.560719 1.539583 3.844935 2.596255 2.602722 3.796089 0.000000 5.989594 5.987523 1.378745 2.305875 2.311132 1.361657 2.734875 3.704447 3.528223 4.314612 2.570042 3.469590 4.634856 3.787883 5.729200 0.000000 6.702948 6.578627 2.212552 2.220322 1.396006 2.485099 2.407480 2.445703 4.088105 4.967699 3.665462 4.479424 5.248847 4.615874 6.378003 1.422907 0.000000 8.120399 7.714795 3.555592 3.634543 2.594706 2.881532 1.361365 1.368061 3.580851 6.313007 4.945790 5.712390 6.672985 5.987044 7.668496 2.431993 1.432584 0.000000 8.079508 7.631326 3.608427 4.502977 4.085148 1.376287 1.386456 3.613637 1.374637 6.345768 4.498952 5.233333 6.804866 5.838134 7.627070 2.264044 2.714264 2.359716 0.000000 3.312089 2.682106 2.947827 2.699603 3.731267 5.034418 6.456534 6.509548 7.240855 1.105745 2.837513 2.168584 2.164696 3.049047 2.150459 4.047344 4.409139 5.724614 6.110881 0.000000 4.332779 5.317734 2.065042 3.374749 4.285278 2.783618 5.139496 6.350993 4.893414 3.425290 1.104026 2.218776 3.434860 2.225346 4.681544 2.669003 3.983201 5.080888 4.149016 3.891572 0.000000 4.375214 3.029847 2.673887 3.519120 4.340918 3.594779 5.506184 6.416882 5.559288 2.237735 2.214953 1.103766 3.439445 3.411579 3.056001 3.256971 4.222294 5.295626 4.743077 2.451923 2.693332 0.000000 3.309056 3.292873 3.423745 4.337425 5.448810 4.532903 6.791351 7.816049 6.538199 2.198755 2.172872 1.108776 2.900425 2.800273 2.745473 4.303096 5.448068 6.630792 5.849979 3.080176 2.437294 1.795297 0.000000 2.126060 4.397936 3.531095 3.008953 4.255136 5.972847 7.473738 7.357414 8.311129 2.200716 3.184927 3.323130 1.106289 2.214402 3.175517 4.884281 5.207549 6.633868 7.136200 2.300330 4.192936 4.149141 3.928380 0.000000 3.207364 5.839314 2.623876 2.732666 3.901551 4.683902 6.374056 6.685593 6.928962 3.352124 2.214326 3.388406 2.238689 1.102164 4.711964 3.813530 4.422393 5.766104 5.868170 3.651151 2.763462 4.254742 3.865705 2.405507 0.000000 2.465334 5.330487 3.392065 3.991907 5.249328 5.064817 7.208909 7.940575 7.244159 3.119126 2.164371 2.870496 2.169734 1.105733 4.140550 4.551078 5.533033 6.847692 6.403029 3.902048 2.402432 3.913541 2.803776 2.988542 1.796633 0.000000 2.490197 2.142434 5.122203 5.418498 6.623048 6.808210 8.805564 9.349758 8.908864 2.190525 4.080656 2.860605 2.877633 3.907369 1.107224 6.253369 7.070108 8.368819 8.078547 3.081846 4.742455 3.470090 2.567898 3.661128 4.911796 3.946622 0.000000 2.801916 2.051407 5.239714 5.058752 6.162501 7.257583 8.893478 8.982971 9.440383 2.186204 4.608511 3.544162 2.855177 4.300169 1.101101 6.420534 6.897670 8.214549 8.425978 2.494277 5.535176 4.022821 3.780765 3.094563 5.072944 4.700622 1.788029 0.000000 0.989725 5.129673 5.112665 5.043183 6.360589 7.290219 9.188657 9.411066 9.591156 3.326445 4.159766 4.178852 2.028602 2.803668 3.654039 6.473863 7.115917 8.540550 8.595189 4.041116 4.834397 5.234696 4.168684 2.319067 3.205534 2.667921 3.438717 3.578339 0.000000 4.528989 0.990561 4.974162 5.387992 6.268169 6.097626 7.817926 8.461129 7.888689 2.733267 4.345184 2.802473 4.199497 4.948262 2.025977 5.708798 6.448452 7.511629 7.152918 3.048136 4.936430 2.538477 2.839113 4.859735 5.928108 5.272758 2.387665 2.879493 5.511580 0.000000 10.020964 9.413991 5.563565 5.382724 4.122121 4.816410 2.548906 1.017834 4.770187 8.180145 6.987888 7.700493 8.548820 7.950065 9.478579 4.496887 3.359834 2.065215 3.927238 7.461526 7.141307 7.216021 8.648949 8.367604 7.629575 8.846970 10.262403 9.931757 10.401672 9.261120 0.000000 8.842927 8.470459 4.747984 4.162607 2.818556 4.849598 3.278255 1.017854 5.597455 7.107438 6.223882 6.924794 7.362963 6.954512 8.407887 4.051358 2.649364 2.072893 4.429454 6.292620 6.618547 6.585172 7.962938 7.013985 6.565866 7.950721 9.260309 8.713879 9.162521 8.483993 1.770905 0.000000 8.883384 8.385393 4.961042 6.149604 5.997559 2.513702 3.262663 5.606843 1.016048 7.318590 5.343376 5.930004 7.821306 6.731406 8.439164 3.852553 4.690013 4.416517 2.069936 7.338438 4.632742 5.430932 6.201409 8.381588 6.930798 7.000545 8.667506 9.384014 9.443828 7.711156 5.755764 6.474033 0.000000 10.015554 9.332066 5.657104 6.563276 6.040800 3.266677 2.487060 4.728018 1.015841 8.279830 6.414234 7.053366 8.801213 7.779035 9.468928 4.330073 4.645125 3.844547 2.068397 8.080398 5.890962 6.465060 7.523747 9.186396 7.822061 8.224492 9.858726 10.327445 10.548177 8.740495 4.590566 5.709270 1.774885 0.000000 C10H15N7O2 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 0 250.15269999999987 AuxInfo=1/0/N:12,14,15,10,11,13,17,18,16,19,8,9,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2/rA:34OONN2N2N2N2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;;;;;s3;s10s11;s1s10;s11s13;s2s10;s3s6;s5s16;s7s8s17;s6s7s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7300586 0.1902040 0.1820112 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9185 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.34D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -922.281825971435 -922.288109054235 -0.006283082800 -922.372818352337 -0.084709298102 -921.201177630986 1.171640721352 -922.537779218009 -1.336601587023 -922.565515061846 -0.027735843837 -922.594608578056 -0.029093516210 -922.598444719920 -0.003836141863 -922.599062017693 -0.000617297773 -922.599141553697 -0.000079536004 -922.599143968858 -0.000002415161 -922.599039140104 0.000104828755 -922.599039080287 0.000000059816 -922.599039529873 -0.000000449585 -922.599039588113 -0.000000058240 -922.599039618999 -0.000000030886 -922.599039621115 -0.000000002116 -922.599039621332 -0.000000000217 -922.599039621403 -0.000000000070 -922.599039621413 -0.000000000010 -922.599039621 20 9.184970476628e+02 -5.070257001577e+03 1.771559582090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.41D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.65D+02 3.52D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.15D-01 9.25D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 8.96D-04 1.84D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.79D-07 2.73D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.25D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.67D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.849 -11.653 167.641 -17.080 -11.013 112.684 390.939 -33.136 356.768 -47.315 -40.006 186.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2504.200S 2018-04-20T10:52:51.000+02:00 -18.75759 -18.74525 -14.07508 -14.06222 -14.03466 -14.03310 -14.02097 -14.00004 -13.99995 -10.01412 -10.00663 -9.98189 -9.95703 -9.94935 -9.93712 -9.92630 -9.90280 -9.90191 -9.89669 -1.00308 -0.92720 -0.92434 -0.90957 -0.87890 -0.85203 -0.82594 -0.80144 -0.75824 -0.72718 -0.67787 -0.64920 -0.62575 -0.60371 -0.59651 -0.57020 -0.54691 -0.52722 -0.50854 -0.49695 -0.49382 -0.47150 -0.45795 -0.44486 -0.43909 -0.43276 -0.42722 -0.42404 -0.41640 -0.39080 -0.37594 -0.36340 -0.35551 -0.34323 -0.33622 -0.32724 -0.32000 -0.30853 -0.30131 -0.28469 -0.28219 -0.27421 -0.27034 -0.25842 -0.24495 -0.23043 -0.22324 -0.21742 -0.21072 -0.20377 -0.19535 -0.07528 -0.03255 -0.01404 0.03232 0.04495 0.05299 0.06334 0.07353 0.08157 0.09235 0.10035 0.10120 0.10902 0.11428 0.12068 0.12535 0.12666 0.13767 0.14369 0.15753 0.16178 0.16411 0.17237 0.17665 0.18023 0.19097 0.19742 0.21398 0.21761 0.22610 0.22929 0.23397 0.24004 0.24514 0.24972 0.25913 0.27794 0.28299 0.29753 0.30330 0.30723 0.31298 0.31659 0.33227 0.33360 0.33476 0.33978 0.34594 0.36486 0.36836 0.37160 0.38478 0.39013 0.40305 0.41081 0.41179 0.42216 0.42823 0.43160 0.44313 0.44908 0.45236 0.46251 0.47174 0.48133 0.49946 0.50595 0.52073 0.52935 0.54379 0.54745 0.55310 0.55973 0.58721 0.59837 0.60357 0.62012 0.62619 0.65062 0.66586 0.67054 0.67400 0.68110 0.70190 0.70514 0.72989 0.75595 0.76695 0.78420 0.79017 0.81582 0.83226 0.84615 0.86972 0.87421 0.88601 0.89857 0.92075 0.92855 0.93557 0.94811 0.96358 0.97908 0.99203 1.01285 1.01554 1.02498 1.04967 1.05871 1.08456 1.09917 1.12049 1.13586 1.14714 1.17690 1.19039 1.20893 1.22285 1.23712 1.29382 1.31347 1.36028 1.36758 1.40994 1.42686 1.44393 1.48614 1.51064 1.59019 1.65024 1.76476 22.31920 22.44325 22.45344 22.55626 22.57420 22.59204 22.64954 22.66619 22.68857 22.69962 31.39888 31.44760 31.45839 31.49075 31.53156 31.54659 31.57247 41.50218 41.52118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.468724 -0.444787 -0.223778 -0.063181 -0.094087 -0.080346 -0.120894 -0.617408 -0.585783 -0.070416 -0.120039 -0.504558 -0.125786 -0.486709 -0.420423 0.191970 -0.186869 0.230066 0.008716 0.278158 0.262372 0.250404 0.213989 0.241747 0.239986 0.230533 0.217326 0.230131 0.339091 0.336266 0.331554 0.349083 0.330020 0.332377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N N N C C C C C C C C C C -0.129633 -0.108522 -0.223778 -0.063181 -0.094087 -0.080346 -0.120894 0.063229 0.076614 0.207743 0.142334 -0.040165 0.115961 -0.016190 0.027034 0.191970 -0.186869 0.230066 0.008716 0.00000 -1.51060509e+00 6.18273197e-01 -1.04843711e+00 2.22849202e+02 -1.16529808e+01 1.67641138e+02 -1.70797606e+01 -1.10130593e+01 1.12683543e+02 -20.2015 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