Gaussian 09 GINC-KIMIK2064 CBGUSER 000146813 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.15279999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9;s10s11;s5;s5;s6;s6;s1s7s13;s2s7s14;s3s8s15;s4s8s16;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12549.inp" -scrdir="/scratch/" chk=000146813.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146813 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 9 13 14 10 15 16 17 18 35 19 20 36 10 11 21 12 22 12 23 24 25 26 17 27 28 18 29 30 19 31 32 20 33 34 1.2308 1.2307 1.2309 1.2307 1.4487 1.4629 1.4627 1.4547 1.4629 1.4628 1.3867 1.3867 1.0161 1.3868 1.3867 1.0161 1.5428 1.5429 1.0947 1.543 1.0947 1.5432 1.0982 1.0922 1.0982 1.0922 1.5102 1.0974 1.0937 1.5101 1.0938 1.0973 1.5102 1.0974 1.0936 1.5102 1.0938 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 13 10 10 15 17 17 18 19 19 20 5 5 5 10 10 11 6 6 6 9 9 12 9 9 9 12 12 23 10 10 10 11 11 25 5 5 5 17 17 27 5 5 5 18 18 29 6 6 6 19 19 31 6 6 6 20 20 33 1 1 7 2 2 7 3 3 8 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 14 15 16 16 18 35 35 20 36 36 10 11 21 11 21 21 9 12 22 12 22 22 12 23 24 23 24 24 11 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 7 13 13 7 14 14 8 15 15 8 16 16 109.0413 108.7532 110.3209 108.8153 109.2088 110.3256 126.3061 116.8448 116.849 126.3006 116.8459 116.8535 110.0858 110.4662 113.9937 87.1682 119.1666 112.9534 109.7662 110.6324 113.9836 87.1701 119.1692 113.1446 87.1591 113.6403 120.3795 113.6633 114.4304 106.845 87.1521 113.6667 120.1275 113.6937 114.554 106.9184 109.1145 112.357 112.5156 108.4372 106.1076 108.0492 109.0985 112.4434 112.4716 106.0664 108.3586 108.1323 109.111 112.3168 112.6907 108.4143 106.0355 108.0049 109.0957 112.2303 112.4479 106.1971 108.4446 108.1739 122.995 121.4748 115.4554 122.9981 121.4805 115.4458 122.9943 121.4664 115.4647 122.9965 121.4793 115.4487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 18 18 35 35 17 17 35 35 20 20 36 36 19 19 36 36 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 9 9 9 22 22 22 9 9 9 23 23 23 24 24 24 5 5 27 27 28 28 5 5 29 29 30 30 6 6 31 31 32 32 6 6 33 33 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 11 21 10 11 21 17 27 28 17 27 28 18 29 30 18 29 30 9 12 22 9 12 22 19 31 32 19 31 32 20 33 34 20 33 34 1 13 1 13 2 14 2 14 3 15 3 15 4 16 4 16 6 12 22 6 12 22 6 12 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 1 7 1 7 1 7 2 7 2 7 2 7 3 8 3 8 3 8 4 8 4 8 4 8 72.6339 167.2411 -64.3153 -167.0245 -72.4173 56.0263 -177.5768 62.1274 -60.0915 63.0507 -57.2451 -179.4639 177.3408 59.9605 -62.3996 -63.1121 179.5076 57.1475 72.4226 166.9678 -64.1893 -167.0926 -72.5473 56.2955 -177.1614 62.5998 -59.6615 63.045 -57.1938 -179.455 177.3344 59.9226 -62.3149 -63.11 179.4782 57.2407 178.1227 1.2284 -1.958 -178.8522 -178.167 -1.2906 1.9137 178.7901 178.124 1.2261 -1.9599 -178.8578 -178.1706 -1.291 1.9134 178.7929 -163.3944 85.6818 -29.3483 85.8326 -25.0911 -140.1212 -28.9735 -139.8973 105.0726 -85.3105 160.0476 31.4917 25.0884 -89.5535 141.8906 145.6825 31.0406 -97.5153 -84.9841 160.3399 31.8996 25.0872 -89.5889 141.9709 145.7223 31.0462 -97.394 -25.0851 89.5651 -147.0759 89.5348 -155.8149 -32.456 -147.334 -32.6838 90.6752 151.9141 -31.14 -85.4097 91.5362 30.453 -152.6012 -151.8086 31.2633 -30.4662 152.6056 85.4338 -91.4943 151.9155 -31.1348 -85.4741 91.4756 30.2894 -152.7609 -151.8074 31.2613 -30.6448 152.424 85.4119 -91.5193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 11628 NPrTT= 59808 LenC2= 10180 LenP2D= 33205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00700 0.00895 0.00903 0.00984 0.01013 0.01189 0.01253 0.01256 0.01281 0.01571 0.01866 0.01869 0.02089 0.02281 0.02344 0.02454 0.02852 0.03002 0.03775 0.03879 0.04340 0.04769 0.04829 0.04965 0.05099 0.05118 0.05145 0.05601 0.05978 0.06295 0.06448 0.06670 0.06704 0.06717 0.06757 0.06802 0.07166 0.08256 0.09726 0.09840 0.09955 0.10029 0.10030 0.10133 0.11120 0.11369 0.11732 0.12843 0.15985 0.15989 0.16405 0.18162 0.18887 0.19483 0.20012 0.21420 0.23046 0.23406 0.23534 0.24590 0.24983 0.24989 0.25012 0.25847 0.26978 0.28977 0.29281 0.30251 0.30315 0.30661 0.31333 0.32656 0.33828 0.33879 0.33973 0.33984 0.34024 0.34279 0.34281 0.34329 0.34381 0.34396 0.34560 0.34622 0.34800 0.34888 0.35128 0.35423 0.36898 0.38004 0.41178 0.43974 0.44963 0.45029 0.45433 0.47286 0.47309 0.85079 0.90727 0.90776 0.90791 RFO step: Lambda=-4.71705895D-07. 1 2 3 0.00194133 0.00000241 0.00000000 0.00000171 0.00000092 0.00000092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.37469 2.37429 2.37470 2.37428 2.79354 2.78398 2.79192 2.79359 2.78403 2.79196 2.66193 2.66438 1.94260 2.66190 2.66438 1.94260 2.97774 2.96402 2.11189 2.96397 2.11189 2.95392 2.08024 2.08378 2.08023 2.08377 2.88766 2.12228 2.08059 2.88396 2.08128 2.12086 2.88765 2.12229 2.08063 2.88396 2.08127 2.12087 2.01714 1.95740 1.94924 2.01681 1.95738 1.94923 2.20797 2.03723 2.03733 2.20796 2.03725 2.03733 2.04420 1.98111 1.97041 1.55628 1.92302 1.95166 2.04407 1.98121 1.97027 1.55630 1.92323 1.95164 1.56424 2.04055 1.93211 2.03277 1.95797 1.91457 1.56425 2.04049 1.93219 2.03285 1.95790 1.91453 1.95293 1.98132 1.92321 1.86868 1.85887 1.87280 1.95772 1.92148 1.97057 1.86972 1.87364 1.86549 1.95306 1.98125 1.92326 1.86872 1.85875 1.87274 1.95772 1.92149 1.97059 1.86971 1.87366 1.86546 2.11558 2.15381 2.01342 2.11375 2.15724 2.01181 2.11558 2.15376 2.01346 2.11375 2.15723 2.01182 1.11029 2.88761 -1.15124 -2.91142 -1.13411 1.11023 -3.02491 1.14074 -0.96025 0.99285 -1.12468 3.05751 3.00059 0.92038 -1.16286 -0.98641 -3.06663 1.13332 1.11135 2.88868 -1.15023 -2.91070 -1.13337 1.11090 -3.02561 1.13993 -0.96097 0.99249 -1.12515 3.05713 3.00107 0.92087 -1.16235 -0.98643 -3.06663 1.13333 3.07860 -0.03436 -0.02277 -3.13573 -3.07032 0.04236 0.03105 -3.13946 3.07863 -0.03445 -0.02288 -3.13595 -3.07057 0.04204 0.03094 -3.13964 -2.02479 2.23101 0.25876 2.23111 0.20373 -1.76852 0.25887 -1.76851 2.54243 -2.28836 1.90442 -0.30478 -0.20441 -2.29482 1.77917 1.74092 -0.34949 -2.55869 -2.28825 1.90445 -0.30472 -0.20441 -2.29490 1.77911 1.74115 -0.34933 -2.55851 0.20536 2.30251 -1.75434 2.30255 -1.88348 0.34286 -1.75425 0.34290 2.56924 2.69134 -0.47959 -1.41050 1.70176 0.58877 -2.58216 -2.70812 0.46320 -0.59778 2.57354 1.40063 -1.71123 2.69161 -0.47920 -1.41020 1.70218 0.58897 -2.58184 -2.70781 0.46358 -0.59746 2.57392 1.40092 -1.71088 0.00000 0.00001 0.00000 0.00002 -0.00013 0.00009 0.00003 -0.00013 0.00009 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00005 0.00009 -0.00004 0.00009 0.00003 -0.00001 0.00011 -0.00001 0.00011 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00003 0.00007 -0.00008 0.00000 0.00009 -0.00009 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00004 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-0.00005 -0.00172 -0.00165 -0.00022 -0.00015 -0.00070 -0.00025 -0.00045 -0.00031 0.00014 -0.00006 -0.00049 -0.00004 -0.00024 -0.00046 -0.00080 -0.00072 -0.00014 -0.00048 -0.00040 -0.00022 -0.00056 -0.00049 -0.00049 -0.00081 -0.00075 -0.00014 -0.00045 -0.00039 -0.00026 -0.00058 -0.00052 0.00013 0.00053 0.00025 0.00052 0.00092 0.00064 0.00025 0.00065 0.00037 -0.00050 -0.00055 -0.00072 -0.00078 -0.00040 -0.00046 0.00113 0.00102 0.00112 0.00101 0.00134 0.00123 -0.00051 -0.00060 -0.00074 -0.00083 -0.00040 -0.00048 0.00108 0.00100 0.00105 0.00098 0.00126 0.00118 -0.00001 0.00000 -0.00001 0.00001 -0.00025 0.00031 0.00025 -0.00025 0.00033 0.00025 0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00026 -0.00017 0.00027 -0.00014 0.00027 0.00013 0.00000 0.00027 0.00000 0.00028 0.00007 0.00001 -0.00002 0.00010 0.00001 0.00008 0.00007 0.00000 -0.00003 0.00009 0.00002 0.00007 -0.00013 -0.00069 -0.00019 -0.00004 -0.00073 -0.00019 0.00007 0.00004 -0.00006 0.00007 0.00004 -0.00005 0.00051 -0.00036 0.00004 -0.00002 -0.00016 -0.00004 0.00058 -0.00041 0.00005 -0.00006 -0.00018 -0.00001 -0.00018 0.00066 -0.00029 0.00043 -0.00031 -0.00030 -0.00016 0.00066 -0.00032 0.00039 -0.00028 -0.00028 0.00002 -0.00025 -0.00010 0.00008 0.00003 0.00024 -0.00002 -0.00004 -0.00021 0.00004 0.00006 0.00019 0.00000 -0.00025 -0.00011 0.00008 0.00004 0.00027 0.00000 -0.00006 -0.00020 0.00003 0.00008 0.00018 0.00002 -0.00007 0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00007 0.00005 0.00002 0.00002 -0.00004 0.00120 0.00124 0.00091 0.00015 0.00019 -0.00015 -0.00132 -0.00126 -0.00133 -0.00004 0.00002 -0.00005 0.00071 0.00069 0.00062 -0.00026 -0.00027 -0.00034 0.00137 0.00136 0.00102 0.00036 0.00036 0.00002 -0.00130 -0.00123 -0.00132 -0.00004 0.00004 -0.00005 0.00064 0.00065 0.00059 -0.00023 -0.00022 -0.00028 0.00163 0.00163 -0.00011 -0.00011 -0.00204 -0.00190 -0.00030 -0.00016 0.00166 0.00169 -0.00010 -0.00007 -0.00203 -0.00193 -0.00027 -0.00016 0.00034 0.00071 0.00077 0.00064 0.00101 0.00107 0.00071 0.00108 0.00114 -0.00147 -0.00205 -0.00192 -0.00099 -0.00157 -0.00144 -0.00118 -0.00176 -0.00163 -0.00152 -0.00206 -0.00194 -0.00099 -0.00154 -0.00141 -0.00122 -0.00176 -0.00164 0.00099 0.00178 0.00145 0.00177 0.00255 0.00223 0.00144 0.00222 0.00190 -0.00065 -0.00064 -0.00089 -0.00088 -0.00055 -0.00054 0.00133 0.00118 0.00130 0.00115 0.00156 0.00142 -0.00065 -0.00068 -0.00091 -0.00093 -0.00055 -0.00057 0.00127 0.00116 0.00122 0.00111 0.00148 0.00137 2.37468 2.37429 2.37469 2.37429 2.79329 2.78429 2.79217 2.79334 2.78436 2.79221 2.66195 2.66437 1.94264 2.66193 2.66436 1.94264 2.97748 2.96385 2.11216 2.96383 2.11216 2.95404 2.08024 2.08406 2.08023 2.08405 2.88773 2.12229 2.08058 2.88407 2.08130 2.12094 2.88772 2.12229 2.08059 2.88405 2.08129 2.12094 2.01702 1.95671 1.94904 2.01677 1.95665 1.94904 2.20804 2.03727 2.03728 2.20803 2.03728 2.03728 2.04472 1.98075 1.97045 1.55626 1.92285 1.95162 2.04465 1.98080 1.97032 1.55624 1.92305 1.95163 1.56406 2.04121 1.93181 2.03319 1.95766 1.91427 1.56410 2.04115 1.93187 2.03323 1.95762 1.91425 1.95295 1.98108 1.92311 1.86876 1.85890 1.87304 1.95771 1.92144 1.97036 1.86977 1.87371 1.86568 1.95307 1.98101 1.92314 1.86880 1.85880 1.87301 1.95772 1.92143 1.97039 1.86974 1.87374 1.86564 2.11560 2.15374 2.01346 2.11377 2.15726 2.01177 2.11559 2.15370 2.01352 2.11377 2.15725 2.01178 1.11149 2.88885 -1.15033 -2.91128 -1.13392 1.11008 -3.02624 1.13948 -0.96158 0.99281 -1.12466 3.05746 3.00130 0.92107 -1.16224 -0.98667 -3.06690 1.13298 1.11272 2.89004 -1.14921 -2.91034 -1.13302 1.11092 -3.02692 1.13870 -0.96229 0.99245 -1.12511 3.05708 3.00171 0.92152 -1.16176 -0.98666 -3.06685 1.13305 3.08023 -0.03274 -0.02288 -3.13585 -3.07236 0.04046 0.03075 -3.13962 3.08029 -0.03276 -0.02298 -3.13603 -3.07260 0.04012 0.03067 -3.13980 -2.02445 2.23172 0.25953 2.23175 0.20473 -1.76746 0.25958 -1.76743 2.54356 -2.28984 1.90237 -0.30670 -0.20540 -2.29638 1.77773 1.73973 -0.35125 -2.56032 -2.28977 1.90239 -0.30666 -0.20541 -2.29644 1.77770 1.73993 -0.35110 -2.56014 0.20635 2.30428 -1.75288 2.30432 -1.88093 0.34509 -1.75282 0.34512 2.57114 2.69070 -0.48022 -1.41139 1.70088 0.58821 -2.58271 -2.70679 0.46438 -0.59648 2.57469 1.40220 -1.70981 2.69095 -0.47988 -1.41111 1.70125 0.58842 -2.58241 -2.70654 0.46474 -0.59625 2.57503 1.40239 -1.70952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000031 0.006935 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.005280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 9 13 14 10 15 16 17 18 35 19 20 36 10 11 21 12 22 12 23 24 25 26 17 27 28 18 29 30 19 31 32 20 33 34 1.2566 1.2564 1.2566 1.2564 1.4783 1.4732 1.4774 1.4783 1.4732 1.4774 1.4086 1.4099 1.028 1.4086 1.4099 1.028 1.5758 1.5685 1.1176 1.5685 1.1176 1.5631 1.1008 1.1027 1.1008 1.1027 1.5281 1.1231 1.101 1.5261 1.1014 1.1223 1.5281 1.1231 1.101 1.5261 1.1014 1.1223 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 13 10 10 15 17 17 18 19 19 20 5 5 5 10 10 11 6 6 6 9 9 12 9 9 9 12 12 23 10 10 10 11 11 25 5 5 5 17 17 27 5 5 5 18 18 29 6 6 6 19 19 31 6 6 6 20 20 33 1 1 7 2 2 7 3 3 8 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 14 15 16 16 18 35 35 20 36 36 10 11 21 11 21 21 9 12 22 12 22 22 12 23 24 23 24 24 11 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 7 13 13 7 14 14 8 15 15 8 16 16 115.5738 112.1506 111.6831 115.5545 112.1495 111.6827 126.5074 116.7247 116.7307 126.5067 116.7257 116.7305 117.1242 113.5094 112.8959 89.1683 110.1807 111.822 117.1166 113.515 112.8882 89.1697 110.1929 111.8207 89.6245 116.9149 110.7015 116.4689 112.1832 109.6965 89.625 116.9114 110.7062 116.4734 112.1794 109.6946 111.8946 113.5215 110.1918 107.0672 106.5052 107.3036 112.1694 110.0926 112.9056 107.1274 107.3519 106.8847 111.9024 113.5175 110.1945 107.07 106.4987 107.3001 112.1692 110.0934 112.9065 107.1264 107.3527 106.883 121.2138 123.4042 115.3603 121.1087 123.601 115.2681 121.2138 123.4016 115.363 121.109 123.6001 115.2685 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 18 18 35 35 17 17 35 35 20 20 36 36 19 19 36 36 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 9 9 9 22 22 22 9 9 9 23 23 23 24 24 24 5 5 27 27 28 28 5 5 29 29 30 30 6 6 31 31 32 32 6 6 33 33 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 10 11 21 10 11 21 17 27 28 17 27 28 18 29 30 18 29 30 9 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.15279999999984 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5.483870 4.937079 4.700576 3.365206 2.399049 6.015637 5.528309 0.000000 4.719124 6.608047 2.605192 5.143954 3.289628 2.121934 5.230270 3.314476 2.816724 2.733697 4.254638 4.107740 2.787793 4.363739 1.101020 3.396467 4.198376 5.405869 2.121999 3.893520 2.447344 3.195301 4.811332 4.984332 4.987241 4.287608 2.399262 2.466681 5.053542 4.248204 1.791354 0.000000 7.602524 8.778303 5.142313 2.619633 5.261569 2.124587 7.820477 3.318170 4.079493 2.655935 4.131271 2.643288 5.675067 6.499808 3.395386 1.101359 7.014867 7.720661 3.892476 2.128845 4.344391 3.070038 4.721620 4.816576 2.768995 2.357534 6.016079 5.053900 6.545278 6.858698 3.812511 4.226537 0.000000 6.627710 8.718437 4.568220 2.897851 5.144388 2.175596 7.334091 3.036372 4.347214 2.815679 4.862021 3.576143 5.132162 6.566850 2.790780 1.122315 6.307932 7.559401 3.370617 2.147170 4.727426 2.691893 5.689165 5.379099 3.661035 3.728821 5.528908 4.248792 6.858968 6.988978 2.678835 3.809004 1.786208 0.000000 2.527103 2.526568 8.431173 10.660564 3.763568 7.137755 1.027981 9.298778 5.240158 6.167569 6.042277 7.016758 3.415122 3.413379 6.816845 8.298321 2.084076 2.085307 8.164907 9.472242 5.736175 5.766708 6.638382 5.592711 7.414474 7.927281 3.919080 4.144773 4.149460 3.926525 6.519368 6.161359 8.752116 8.179610 0.000000 8.431496 10.660170 2.527106 2.526566 7.137653 3.763683 9.298710 1.027980 6.167729 5.240278 7.017305 6.042896 6.816803 8.297866 3.415137 3.413378 8.164991 9.471935 2.084073 2.085303 5.766788 5.735789 7.415260 7.927676 6.638872 5.593802 6.519395 6.161367 8.751664 8.178770 3.919345 4.144621 4.149528 3.926373 10.205336 0.000000 0.6367360 0.1672667 0.1439931 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= 221 221 221 221 222 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 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= 11628 NPrTT= 59808 LenC2= 10165 LenP2D= 32946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.16D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.040980727067 -985.152773969318 -0.111793242251 -985.380014894242 -0.227240924924 -984.508725665645 0.871289228597 -985.442422355118 -0.933696689473 -985.515245381120 -0.072823026002 -985.519977779818 -0.004732398698 -985.520080054834 -0.000102275016 -985.520088500858 -0.000008446023 -985.519902675513 0.000185825344 -985.519901721722 0.000000953791 -985.519903240053 -0.000001518331 -985.519903292659 -0.000000052606 -985.519903297683 -0.000000005024 -985.519903297938 -0.000000000255 -985.519903298066 -0.000000000128 -985.519903298070 -0.000000000005 -985.519903298 17 9.826018561203e+02 -5.499394987249e+03 1.932533390697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71341822e-03 -7.95714143e-02 -1.40139218e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013973555 0.025072366 -0.028900438 0.034600638 -0.018533378 0.009833426 -0.013548027 0.025240300 0.028817295 -0.034742106 -0.018527051 -0.009263248 -0.008284864 0.002662823 0.007044113 0.011420525 0.002163041 -0.007450853 0.008751603 -0.000006542 -0.005588924 -0.008619709 0.000083341 0.005712497 -0.006447431 -0.015798963 0.006139694 0.003531354 -0.014874042 -0.005188283 0.008420327 -0.021621855 0.001581372 -0.009495757 -0.020939348 -0.001599778 0.012354824 -0.004648064 -0.009486822 0.012456718 -0.004116544 -0.012451674 -0.012668790 -0.004309619 0.009352383 -0.010604531 -0.004244335 0.012529588 -0.016035964 -0.003375656 0.016596787 -0.021448929 0.006434064 0.007957307 0.015782529 -0.003453032 -0.016747825 0.021395426 0.006221582 -0.008314334 -0.001439404 0.013371239 0.006760013 0.001183876 0.013177429 -0.006845210 -0.003974986 0.004274319 -0.002168111 0.008625076 0.000219688 0.004255306 0.003922121 0.004308202 0.002090394 -0.008459636 -0.000071558 -0.004212573 -0.002324229 0.010191567 0.010543698 -0.003589632 -0.001076027 -0.001370992 -0.003242707 -0.002370408 0.000221838 -0.002071608 0.008218224 0.012160822 0.002189246 0.010201152 -0.010683370 0.003681482 -0.001251523 0.001319047 0.002960732 -0.002491380 -0.000420732 0.001725923 0.008088611 -0.012337110 0.009399320 0.000867753 -0.004057547 -0.009376962 0.000913625 0.004172243 0.034742106 0.011387233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.550150173280 -985.550197622191 -0.000047448910 -985.550197145209 0.000000476981 -985.550197813768 -0.000000668559 -985.550197901769 -0.000000088000 -985.550197910047 -0.000000008278 -985.550197910443 -0.000000000396 -985.550197910455 -0.000000000012 -985.550197910469 -0.000000000015 -985.550197910 9 9.811362389170e+02 -5.439096940438e+03 1.903382352420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777450 -18.777447 -18.777070 -18.777063 -14.071246 -14.071238 -14.033569 -14.033554 -10.044012 -10.044002 -10.043561 -10.043553 -9.966085 -9.966078 -9.964366 -9.964362 -9.961845 -9.961786 -9.919357 -9.919289 -0.999664 -0.999625 -0.982312 -0.982303 -0.901563 -0.894543 -0.871463 -0.863541 -0.785307 -0.715778 -0.712720 -0.680148 -0.671103 -0.612660 -0.611701 -0.595866 -0.593057 -0.549504 -0.544832 -0.518898 -0.494095 -0.490553 -0.481783 -0.473327 -0.469999 -0.461940 -0.432495 -0.431256 -0.423493 -0.420226 -0.413705 -0.397435 -0.393965 -0.392758 -0.389282 -0.386981 -0.379992 -0.372965 -0.369865 -0.368812 -0.341522 -0.338934 -0.333417 -0.322938 -0.310675 -0.305219 -0.268949 -0.268942 -0.254298 -0.254023 -0.233412 -0.232743 -0.205937 -0.201260 -0.094559 -0.092665 -0.039498 -0.034427 0.029600 0.030523 0.057682 0.059790 0.064575 0.065722 0.068011 0.079832 0.083521 0.090086 0.093220 0.095381 0.100363 0.100976 0.104456 0.122805 0.134676 0.135583 0.141965 0.146448 0.154452 0.156878 0.162338 0.173934 0.184077 0.191369 0.193150 0.197231 0.201036 0.214917 0.216939 0.218294 0.233454 0.239324 0.254174 0.256255 0.269499 0.273006 0.278874 0.282401 0.287706 0.287910 0.293840 0.297057 0.312834 0.314122 0.324066 0.331467 0.340511 0.344432 0.344621 0.351257 0.362885 0.373833 0.376254 0.391814 0.401934 0.410722 0.418374 0.422500 0.440498 0.443683 0.449597 0.453493 0.473127 0.477487 0.479926 0.482777 0.495330 0.495888 0.514862 0.519974 0.534840 0.542317 0.560829 0.567140 0.573875 0.594465 0.598143 0.653337 0.664069 0.709899 0.712434 0.723658 0.724362 0.747142 0.750162 0.762877 0.779977 0.784290 0.793571 0.802095 0.819407 0.822552 0.832646 0.853743 0.855665 0.864094 0.872871 0.873645 0.885035 0.889464 0.924671 0.935705 0.945802 0.949520 0.973081 1.012101 1.015332 1.024770 1.056633 1.057708 1.093985 1.105219 1.113781 1.124715 1.134721 1.161262 1.200957 1.217064 1.236193 1.247259 1.298645 1.337848 1.358375 1.394215 1.400889 1.440377 1.551309 1.625760 1.642500 1.646583 1.661790 1.677238 22.344031 22.387152 22.411184 22.432273 22.520936 22.549561 22.553339 22.584234 22.597749 22.599617 22.616892 22.672063 31.417468 31.424134 31.524820 31.525617 41.512929 41.514657 41.516835 41.519266 29.117171 29.117173 29.117168 29.117168 22.043442 22.043450 22.048371 22.048372 15.956620 15.957201 15.957097 15.957316 15.955428 15.955821 15.955657 15.955750 15.959261 15.957588 15.957877 15.956257 2.397793 2.399676 2.630572 2.630745 1.872937 2.026342 2.120729 2.077750 1.451155 1.628134 1.664735 1.579138 1.550880 1.863221 1.828574 1.596295 1.609636 1.350731 1.430290 1.215896 1.472061 1.357215 1.569091 1.193272 1.223067 1.115618 1.235731 1.214770 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0.09596 0.13441 0.12722 1.17459 0.81399 0.79763 0.24414 0.88069 0.82284 0.76077 0.16007 0.07633 0.13350 1.17459 0.81403 0.79926 0.24127 0.91047 0.79624 0.75705 0.09579 0.13419 0.12761 0.51239 0.23401 0.51239 0.23403 0.51578 0.24023 0.51111 0.26060 0.51578 0.24022 0.51112 0.26063 0.50390 0.27562 0.51265 0.22261 0.51017 0.21162 0.50383 0.26879 0.50389 0.27563 0.51264 0.22259 0.51017 0.21163 0.50383 0.26880 0.48073 0.16083 0.48073 0.16082 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 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207008 -0.210240 -0.207016 -0.210231 -0.152008 -0.151928 -0.350816 -0.350798 -0.103129 -0.103222 -0.497498 -0.497454 -0.412861 -0.426591 -0.412813 -0.426588 0.135502 0.149512 0.135438 0.149498 0.253600 0.253578 0.243995 0.228285 0.244001 0.228250 0.220486 0.264739 0.278217 0.227382 0.220480 0.264772 0.278200 0.227371 0.358442 0.358449 0.00000 -1.13224244e-03 -1.07105222e+00 2.62403520e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 -2.7223 0.0067 2.7224 -154.2487 -130.5988 -118.9952 0.0126 -1.1343 0.0451 -19.6344 4.0154 15.6190 0.0126 -1.1343 0.0451 0.4200 -119.7336 0.9625 0.1398 47.3639 0.1885 -0.1898 -27.2180 0.4065 35.8352 -8248.7674 -1943.6899 -535.1728 0.1606 -776.0783 2.3504 2.1330 -231.7420 2.3695 -1560.3328 -1346.6271 -416.1485 1.1605 15.9681 -0.2055 0 -985.5501979 7.909E-9 5.754E-5 -14.5977199,2.9853425,11.6123773,0.0093653,-0.8433066,0.0335635 C01 [X(C12H16N4O4)] -0.0011322 -1.0710522 0.002624 @ -0.000005443 -0.000000517 0.000004809 0.000009614 -0.000024613 -0.000012686 0.000004386 0.000002642 -0.000005779 -0.000012204 -0.000023854 0.000013775 -0.000129701 -0.000173013 -0.000040406 0.000136612 -0.000168601 0.000042288 -0.000004789 0.000024829 0.000060597 0.000004233 0.000024485 -0.000063338 0.000126136 0.000032806 -0.000152259 -0.000127334 0.000053688 0.000147343 -0.000084215 0.000090867 0.000108134 0.000082636 0.000085416 -0.000106749 -0.000023626 0.000129057 0.000000998 -0.000010842 -0.000061333 0.000044767 0.000021176 0.000139340 0.000000219 0.000009921 -0.000056748 -0.000045523 0.000010127 -0.000016623 -0.000060269 0.000036028 0.000024627 -0.000017556 -0.000008548 -0.000023102 0.000063083 -0.000033474 0.000022924 0.000014371 -0.000047091 0.000029543 0.000073979 0.000051343 0.000032956 -0.000073678 0.000041025 -0.000013434 -0.000014559 0.000092168 -0.000036812 -0.000044122 -0.000038298 -0.000013974 0.000016369 -0.000094830 -0.000032342 0.000047455 0.000001862 -0.000017318 0.000025491 0.000027290 -0.000012086 -0.000005112 -0.000005935 -0.000023423 -0.000006667 -0.000017662 0.000027112 0.000020594 -0.000003203 -0.000017890 -0.000025535 -0.000031764 -0.000014037 0.000001613 0.000006369 -0.000026098 0.000007930 0.000017330 0.000024750 -0.000019490 0.000021133 0.000004699 0.000000761 -0.000020432 0.000006075 -0.000000851 264.15279999999984 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9;s10s11;s5;s5;s6;s6;s1s7s13;s2s7s14;s3s8s15;s4s8s16;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000146813 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15279999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9;s10s11;s5;s5;s6;s6;s1s7s13;s2s7s14;s3s8s15;s4s8s16;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13411.inp" -scrdir="/scratch/" chk=000146813-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 000146813 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000055 0.028462 0.008847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.160279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.0280870427 232 544 232 74 74 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 0 264.15279999999984 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9;s10s11;s5;s5;s6;s6;s1s7s13;s2s7s14;s3s8s15;s4s8s16;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643856 0.000000 6.603283 9.089875 0.000000 9.090503 10.934261 4.643851 0.000000 3.635953 3.645316 5.891997 7.306208 0.000000 5.892232 7.306170 3.636096 3.645269 3.678042 0.000000 2.323372 2.323142 7.586863 9.737673 2.754637 6.173174 0.000000 7.587199 9.737408 2.323359 2.323142 6.173118 2.754754 8.383163 0.000000 4.882820 4.844805 5.312809 6.160002 1.478277 2.606129 4.226915 5.207631 0.000000 5.312392 6.160238 4.882821 4.844856 2.606213 1.478304 5.207496 4.227004 1.575753 0.000000 6.103832 5.153012 6.590292 6.519242 2.548585 3.417768 5.093222 6.069515 1.568490 2.207127 0.000000 6.589462 6.519447 6.104514 5.152974 3.417760 2.548667 6.069083 5.093709 2.207135 1.568463 1.563145 0.000000 2.455306 4.168298 5.209338 7.352501 1.473217 3.829725 2.482575 5.902656 2.497176 3.178087 3.878362 4.422186 0.000000 4.166569 2.455588 6.907349 8.568058 1.477420 4.944166 2.480711 7.377422 2.452554 3.893508 3.058964 4.358271 2.441618 0.000000 5.209618 7.352289 2.455272 4.168334 3.829603 1.473246 5.902645 2.482592 3.178191 2.496958 4.422350 3.878406 3.421847 5.085059 0.000000 6.907832 8.568392 4.166544 2.455574 4.944398 1.477440 7.377797 2.480713 3.893389 2.452578 4.357994 3.058638 5.085389 6.269681 2.441652 0.000000 1.256634 3.641724 6.419094 8.715758 2.486839 5.275845 1.408633 7.270209 3.838325 4.525259 5.005510 5.674964 1.528086 2.910456 4.798621 6.428277 0.000000 3.643171 1.256418 7.896997 9.794901 2.492682 6.158710 1.409931 8.545901 3.810431 5.072141 4.385237 5.628057 2.912789 1.526128 6.132451 7.431071 2.517000 0.000000 6.419288 8.715378 1.256635 3.641707 5.275714 2.486970 7.270083 1.408616 4.525540 3.838322 5.675542 5.006011 4.798521 6.427887 1.528079 2.910433 6.126742 7.507854 0.000000 7.897504 9.794894 3.643152 1.256416 6.158757 2.492692 8.546108 1.409928 5.072036 3.810489 5.628040 4.385327 6.132629 7.430793 2.912816 1.526125 7.508158 8.633645 2.516975 0.000000 5.317432 5.239562 4.774574 6.092690 2.172499 2.665891 4.708943 4.894748 1.117563 2.224179 2.238813 2.822087 2.865091 2.789553 3.030282 4.079368 4.291066 4.238258 4.135668 4.984029 0.000000 4.773613 6.093478 5.316495 5.239761 2.666254 2.172427 4.894702 4.708561 2.224337 1.117563 2.822199 2.238773 3.029881 4.079899 2.864248 2.789759 4.135105 4.984533 4.290317 4.238265 3.086461 0.000000 6.910029 5.383751 7.025504 6.976942 3.275573 4.079174 5.694591 6.537597 2.288038 3.110057 1.100815 2.277964 4.622606 3.385362 5.078790 5.032694 5.748400 4.780524 6.180367 6.147045 2.507519 3.870863 0.000000 5.948520 4.634534 7.431076 7.322885 2.593468 4.217347 4.736581 6.947382 2.213341 2.822182 1.102690 2.227320 4.005642 2.942046 5.153733 5.065288 4.848831 3.993283 6.516300 6.447111 3.092208 3.050327 1.801652 0.000000 7.024056 6.977438 6.910296 5.383923 4.079192 3.275626 6.536978 5.694929 3.110074 2.287971 2.278016 1.100812 5.078338 5.033189 4.622339 3.385096 6.179387 6.147188 5.748573 4.780674 3.870766 2.507387 3.002333 2.494066 0.000000 7.430709 7.322860 5.949956 4.634298 4.217334 2.593655 6.947089 4.737483 2.822197 2.213374 2.227269 1.102685 5.153851 5.065387 4.006118 2.941494 6.516049 6.447028 4.849922 3.993386 3.050192 3.092181 2.493916 3.094798 1.801626 0.000000 2.897186 4.560365 4.631178 7.414271 2.179964 3.981360 3.030913 5.696105 2.871383 3.667104 4.373369 4.938178 1.123061 2.795129 3.302279 5.339873 2.145614 3.366811 4.453109 6.163555 2.791876 3.774227 4.938223 4.700758 5.745329 5.484714 0.000000 2.605302 5.144074 4.718775 6.608397 2.121862 3.289729 3.314592 5.230317 2.733656 2.816318 4.107286 4.254044 1.101003 3.396408 2.787769 4.364096 2.122079 3.893607 4.198241 5.406133 3.195894 2.446421 4.987093 4.286706 4.810348 4.984099 1.791376 0.000000 5.142243 2.619747 7.602105 8.777885 2.124566 5.261285 3.318105 7.820098 2.655703 4.079681 2.643538 4.131619 3.395352 1.101369 5.674718 6.499752 3.892426 2.128867 7.014498 7.720329 3.069274 4.345247 2.768803 2.358525 4.722445 4.816511 3.812386 4.226469 0.000000 4.568447 2.897743 6.627000 8.717648 2.175563 5.143916 3.036512 7.333357 2.815880 4.347281 3.577076 4.862598 2.790730 1.122309 5.131601 6.566522 3.370794 2.147157 6.307269 7.558725 2.691936 4.727713 3.662230 3.729937 5.689920 5.379561 2.678605 3.808845 1.786230 0.000000 4.631310 7.414042 2.897078 4.560832 3.981045 2.179945 5.696000 3.031160 3.666876 2.870683 4.937712 4.372690 3.302086 5.339453 1.123067 2.795321 4.453055 6.163318 2.145651 3.367176 3.774517 2.790345 5.745191 5.483870 4.937079 4.700576 3.365206 2.399049 6.015637 5.528309 0.000000 4.719124 6.608047 2.605192 5.143954 3.289629 2.121934 5.230271 3.314476 2.816723 2.733697 4.254638 4.107740 2.787793 4.363739 1.101021 3.396467 4.198376 5.405870 2.121999 3.893520 2.447344 3.195301 4.811332 4.984332 4.987241 4.287608 2.399263 2.466681 5.053543 4.248204 1.791354 0.000000 7.602525 8.778304 5.142313 2.619632 5.261569 2.124587 7.820477 3.318171 4.079493 2.655935 4.131271 2.643288 5.675067 6.499809 3.395386 1.101358 7.014867 7.720661 3.892476 2.128845 4.344391 3.070038 4.721620 4.816577 2.768996 2.357534 6.016079 5.053899 6.545279 6.858698 3.812511 4.226536 0.000000 6.627710 8.718438 4.568220 2.897851 5.144388 2.175597 7.334091 3.036372 4.347214 2.815679 4.862021 3.576143 5.132162 6.566850 2.790779 1.122314 6.307932 7.559401 3.370617 2.147170 4.727426 2.691893 5.689165 5.379099 3.661035 3.728821 5.528908 4.248792 6.858969 6.988978 2.678835 3.809004 1.786208 0.000000 2.527103 2.526568 8.431173 10.660563 3.763567 7.137754 1.027980 9.298778 5.240157 6.167568 6.042276 7.016757 3.415121 3.413379 6.816845 8.298320 2.084076 2.085307 8.164906 9.472241 5.736175 5.766708 6.638382 5.592710 7.414473 7.927281 3.919080 4.144773 4.149461 3.926525 6.519367 6.161359 8.752116 8.179609 0.000000 8.431496 10.660171 2.527106 2.526567 7.137654 3.763683 9.298711 1.027980 6.167729 5.240278 7.017305 6.042896 6.816803 8.297866 3.415137 3.413379 8.164990 9.471936 2.084073 2.085303 5.766788 5.735789 7.415260 7.927677 6.638872 5.593802 6.519395 6.161367 8.751665 8.178770 3.919345 4.144620 4.149528 3.926373 10.205336 0.000000 C12H16N4O4 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 0 264.15279999999984 AuxInfo=1/0/N:11,12,13,14,15,16,9,10,17,18,19,20,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:36O1O1O1O1NNNNCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9;s10s11;s5;s5;s6;s6;s1s7s13;s2s7s14;s3s8s15;s4s8s16;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6367359 0.1672667 0.1439931 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= 11628 NPrTT= 59808 LenC2= 10165 LenP2D= 32946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.16D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.073794324663 -985.164670944690 -0.090876620027 -985.408052535204 -0.243381590513 -984.522243822999 0.885808712205 -985.475912033859 -0.953668210860 -985.544878853014 -0.068966819155 -985.550037246951 -0.005158393937 -985.550185333107 -0.000148086156 -985.550196680864 -0.000011347758 -985.550178499197 0.000018181667 -985.550175645301 0.000002853896 -985.550179324262 -0.000003678961 -985.550179322186 0.000000002076 -985.550179332331 -0.000000010145 -985.550179333990 -0.000000001659 -985.550179334352 -0.000000000362 -985.550179334359 -0.000000000008 -985.550179334 17 9.811363086859e+02 -5.439096783011e+03 1.903382207948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.60D+02 5.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.45D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.20D-01 6.98D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.17D-04 1.84D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 5.97D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.93D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 8.35D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.907 -0.008 168.367 -9.320 -0.007 121.544 310.580 -0.029 319.511 -33.053 -0.033 232.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2863.300S 2017-07-20T14:18:30.000+02:00 -18.77745 -18.77745 -18.77707 -18.77706 -14.07125 -14.07124 -14.03357 -14.03355 -10.04402 -10.04401 -10.04356 -10.04355 -9.96609 -9.96608 -9.96437 -9.96436 -9.96184 -9.96178 -9.91935 -9.91928 -0.99967 -0.99963 -0.98231 -0.98230 -0.90156 -0.89454 -0.87146 -0.86354 -0.78531 -0.71578 -0.71272 -0.68015 -0.67110 -0.61266 -0.61170 -0.59586 -0.59306 -0.54951 -0.54483 -0.51890 -0.49409 -0.49055 -0.48178 -0.47333 -0.47000 -0.46194 -0.43250 -0.43126 -0.42349 -0.42023 -0.41371 -0.39743 -0.39397 -0.39276 -0.38928 -0.38698 -0.37999 -0.37297 -0.36987 -0.36881 -0.34152 -0.33894 -0.33342 -0.32294 -0.31067 -0.30522 -0.26895 -0.26894 -0.25430 -0.25402 -0.23341 -0.23274 -0.20593 -0.20126 -0.09456 -0.09267 -0.03950 -0.03443 0.02961 0.03053 0.05768 0.05979 0.06458 0.06572 0.06802 0.07982 0.08352 0.09009 0.09322 0.09538 0.10036 0.10097 0.10445 0.12280 0.13468 0.13558 0.14196 0.14645 0.15445 0.15688 0.16234 0.17393 0.18407 0.19137 0.19313 0.19723 0.20103 0.21492 0.21694 0.21827 0.23345 0.23932 0.25419 0.25626 0.26952 0.27300 0.27886 0.28239 0.28773 0.28792 0.29384 0.29705 0.31281 0.31411 0.32407 0.33144 0.34051 0.34443 0.34461 0.35125 0.36288 0.37383 0.37623 0.39181 0.40192 0.41071 0.41837 0.42248 0.44050 0.44367 0.44959 0.45349 0.47311 0.47746 0.47992 0.48278 0.49531 0.49589 0.51488 0.51997 0.53483 0.54232 0.56084 0.56715 0.57387 0.59444 0.59815 0.65333 0.66406 0.70990 0.71244 0.72366 0.72436 0.74714 0.75017 0.76288 0.77997 0.78428 0.79356 0.80210 0.81941 0.82256 0.83265 0.85375 0.85566 0.86410 0.87287 0.87363 0.88504 0.88946 0.92466 0.93570 0.94581 0.94951 0.97307 1.01210 1.01534 1.02478 1.05665 1.05770 1.09398 1.10521 1.11376 1.12473 1.13471 1.16126 1.20095 1.21708 1.23618 1.24726 1.29862 1.33785 1.35835 1.39422 1.40088 1.44037 1.55133 1.62578 1.64251 1.64659 1.66180 1.67726 22.34403 22.38715 22.41118 22.43227 22.52094 22.54956 22.55334 22.58424 22.59775 22.59962 22.61689 22.67207 31.41747 31.42413 31.52482 31.52562 41.51293 41.51466 41.51683 41.51927 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 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.206986 -0.210252 -0.206995 -0.210243 -0.151944 -0.151859 -0.350850 -0.350831 -0.103071 -0.103201 -0.497475 -0.497435 -0.412972 -0.426675 -0.412928 -0.426653 0.135526 0.149558 0.135459 0.149539 0.253565 0.253551 0.243988 0.228272 0.243997 0.228237 0.220516 0.264729 0.278232 0.227405 0.220515 0.264762 0.278211 0.227389 0.358457 0.358464 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 O O O O N N N N C C C C C C C C C C C C -0.206986 -0.210252 -0.206995 -0.210243 -0.151944 -0.151859 0.007607 0.007633 0.150494 0.150349 -0.025215 -0.025201 0.072273 0.078962 0.072349 0.078948 0.135526 0.149558 0.135459 0.149539 0.00000 -3.68780293e-04 1.07093300e+00 3.22199944e-04 2.01907315e+02 -7.95567691e-03 1.68366926e+02 -9.31956002e+00 -6.86907712e-03 1.21543849e+02 -12.4655 -2.7053 -2.4097 0.0005 0.0009 0.0012 23.7609 32.2427 48.0978 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 23.7599 32.2062 48.0963 78.1363 91.8807 100.0150 117.4720 126.6276 146.3198 147.2437 155.1212 215.1854 256.8853 276.5416 289.6633 342.5311 359.6471 379.2965 398.4516 422.4275 442.6615 463.0090 501.1492 544.3618 544.6074 551.7689 553.6548 577.2474 598.4836 600.1202 634.9373 679.6371 800.3339 801.7031 801.8422 804.7257 862.2442 876.8991 887.3420 905.4141 909.1179 934.3560 935.2830 964.8326 969.5324 972.2009 1019.2032 1029.3030 1030.2853 1084.1957 1097.7345 1126.1228 1147.7250 1169.0817 1170.8564 1198.5610 1201.1760 1202.4552 1224.1981 1234.9931 1241.6669 1247.6944 1252.6238 1253.2447 1282.0511 1285.3432 1305.4122 1313.4355 1320.0789 1321.1607 1321.3607 1339.3236 1363.5961 1373.3527 1373.4271 1375.1220 1437.2445 1449.7586 1450.0279 1454.4410 1458.5855 1465.1443 1648.5211 1650.9565 1651.2436 1653.2376 2823.8773 2825.0214 2837.1636 2837.8511 2876.2647 2887.8979 3027.8453 3035.0956 3080.8786 3081.4872 3083.4915 3084.8835 3098.3164 3117.2248 3486.6684 3486.7187 9.3196 7.8680 6.1185 4.3745 5.4363 4.0000 2.7254 2.4546 8.0952 7.5324 3.0804 5.9224 2.4479 2.3262 5.4569 5.3609 6.1664 6.4575 3.8762 4.2657 5.1201 3.8634 3.0193 3.3564 2.8106 4.4794 4.6484 3.4377 3.6661 3.6790 3.4139 3.8804 2.9351 1.3301 1.3020 1.3147 3.7107 4.4770 4.4242 3.2302 3.1554 2.5754 1.7659 1.9148 1.8460 2.4935 2.2833 2.7282 3.0124 3.1238 1.7417 2.6280 2.2651 1.3593 1.3308 2.3466 2.5485 1.3503 1.2855 1.6106 1.3224 1.4769 1.2447 1.2520 2.9091 3.0048 1.4989 1.5877 3.7420 1.9487 2.4383 1.8574 1.6532 1.8273 1.8374 1.5390 1.0915 1.0784 1.0845 1.1013 1.0918 1.1272 7.3196 5.7049 7.8578 11.1134 1.0711 1.0707 1.0703 1.0702 1.0820 1.0834 1.0566 1.0626 1.0851 1.0854 1.0877 1.0869 1.1082 1.1076 1.0763 1.0763 0.0031 0.0048 0.0083 0.0157 0.0270 0.0236 0.0222 0.0232 0.1021 0.0962 0.0437 0.1616 0.0952 0.1048 0.2698 0.3706 0.4699 0.5474 0.3626 0.4485 0.5911 0.4880 0.4468 0.5860 0.4911 0.8035 0.8395 0.6749 0.7737 0.7806 0.8109 1.0560 1.1077 0.5037 0.4932 0.5016 1.6254 2.0283 2.0524 1.5602 1.5365 1.3247 0.9101 1.0502 1.0223 1.3886 1.3975 1.7030 1.8840 2.1635 1.2366 1.9636 1.7580 1.0946 1.0749 1.9861 2.1665 1.1503 1.1350 1.4473 1.2012 1.3546 1.1506 1.1585 2.8172 2.9248 1.5049 1.6138 3.8420 2.0040 2.5083 1.9630 1.8111 2.0306 2.0421 1.7147 1.3285 1.3354 1.3435 1.3727 1.3686 1.4257 11.7200 9.1615 12.6234 17.8965 5.0323 5.0344 5.0762 5.0780 5.2739 5.3233 5.7072 5.7672 6.0683 6.0722 6.0933 6.0941 6.2679 6.3411 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