Gaussian 09 GINC-KIMIK2132 CBGUSER 000087882 EM64L-G09RevD.01 16-Jun-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 240.17599999999987 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,9,6,14,13,12,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2,17.2/rA:39ONNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s3s6;s7;s8;s1s3s4;s4s5;s13;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2163.inp" -scrdir="/scratch/" chk=000087882.chk nprocshared=8 mem=31GB #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 000087882 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 5 12 6 7 8 9 12 34 12 13 13 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 14 15 16 17 35 18 36 19 37 19 38 39 1.4007 1.353 1.4625 1.4625 1.4624 1.4434 1.3647 1.0168 1.3006 1.3645 1.3364 1.5233 1.0986 1.0956 1.5147 1.095 1.0974 1.5147 1.0929 1.0972 1.0968 1.0929 1.0944 1.0955 1.0962 1.0944 1.0955 1.0962 1.4347 1.3956 1.3956 1.395 1.0872 1.3949 1.0872 1.3948 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 9 9 12 12 1 2 2 2 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 3 4 4 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 7 8 8 12 34 34 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 4 4 5 14 14 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 105.5684 110.452 110.4613 110.4563 124.1985 117.1588 118.6427 100.9131 102.6119 110.3744 111.4104 111.2383 110.1958 106.2639 107.1885 111.4868 110.4732 111.8809 105.6804 109.5691 107.4904 111.4877 111.3694 112.0692 103.9262 109.9236 107.6988 109.6274 109.8358 106.0615 110.4979 112.317 108.3902 112.5881 111.9064 109.5197 109.0598 106.324 107.1512 112.5178 111.8237 109.6624 108.9104 106.4072 107.2445 115.6569 115.1299 129.2132 115.7767 121.6718 122.5514 120.0546 120.0641 119.8813 120.0678 122.036 117.8961 120.0587 121.7077 118.2336 119.9872 120.0349 119.9779 119.9991 120.0256 119.9753 120.0057 120.0011 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 34 34 34 9 9 34 34 13 13 12 12 1 1 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 5 5 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 3 4 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 1 4 1 4 1 3 5 14 4 14 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 0.0288 179.9763 -0.0257 -178.3632 58.8721 -60.662 59.1388 -63.6259 176.84 57.4977 174.6919 -65.5951 179.9986 -62.8072 56.9059 -177.5077 -61.9274 58.7968 59.9968 175.5771 -63.6987 178.6734 -59.7346 57.1931 -1.4134 120.1786 -122.8937 -179.9994 0.0028 0.0886 -179.9091 0.01 -179.9923 0.0111 -179.9394 -0.0257 179.9242 178.8353 57.6417 -63.5254 -57.6926 -178.8862 59.9466 58.1128 -63.0808 175.7521 -75.5737 47.6906 166.3619 164.3651 -72.3706 46.3007 48.8284 172.0927 -69.236 -74.5684 48.3839 167.2127 165.3608 -71.6868 47.142 50.3343 173.2867 -67.8845 179.9587 -0.0663 0.0116 179.9866 179.9847 -0.0203 0.0097 -179.9954 -179.9838 0.0176 -0.0088 179.9926 -0.0077 179.9914 179.9971 -0.0038 0.0059 179.9995 -179.9954 -0.0017 0.0048 -179.9972 -179.9943 0.0037 -0.0039 179.9982 -179.9976 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9721 LenP2D= 30565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00209 0.00245 0.00344 0.00521 0.00608 0.00778 0.00881 0.01290 0.01804 0.01991 0.02146 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02177 0.02274 0.02699 0.02911 0.03020 0.04597 0.04756 0.04852 0.04981 0.05355 0.05532 0.05606 0.05631 0.05666 0.05710 0.05729 0.05831 0.06084 0.09338 0.09467 0.09640 0.10083 0.12447 0.12691 0.13151 0.13970 0.15276 0.15486 0.15762 0.15963 0.15991 0.16000 0.16006 0.16023 0.16048 0.16168 0.16361 0.16733 0.16946 0.19521 0.20264 0.21255 0.21971 0.22014 0.22513 0.23035 0.23483 0.24329 0.24565 0.25003 0.25591 0.27200 0.30394 0.30990 0.31642 0.33353 0.33521 0.33754 0.33865 0.34033 0.34099 0.34158 0.34198 0.34228 0.34336 0.34451 0.34621 0.34749 0.34999 0.35140 0.35183 0.35263 0.35267 0.35336 0.35546 0.36179 0.37148 0.38323 0.40187 0.41536 0.42160 0.42269 0.42865 0.44694 0.45373 0.46381 0.46488 0.46549 0.49934 0.50755 0.54814 0.58518 0.67189 RFO step: Lambda=-1.37533656D-08. 1 2 0.00115885 0.00000046 0.00000025 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.82011 2.66403 2.79860 2.80978 2.81727 2.79026 2.56608 1.92626 2.53092 2.65999 2.56950 2.93065 2.10739 2.08853 2.91113 2.08837 2.11551 2.91085 2.09024 2.11445 2.08502 2.08503 2.08935 2.08603 2.09015 2.08861 2.08612 2.09021 2.78188 2.68566 2.68215 2.66295 2.06921 2.66649 2.06813 2.67630 2.07028 2.67325 2.07042 2.07073 1.83745 1.98917 1.96176 1.97817 2.11797 2.10395 2.05842 1.80469 1.78730 1.92146 1.95966 1.91173 1.89679 1.90454 1.86830 1.97132 1.87606 1.94589 1.89278 1.91654 1.85643 1.97115 1.88164 1.93673 1.90084 1.91759 1.85129 1.97274 1.89978 1.88563 1.91331 1.90914 1.88090 1.95391 1.92177 1.92802 1.88478 1.87544 1.89821 1.95417 1.92256 1.92719 1.88274 1.87756 1.89789 2.05925 1.97741 2.24643 2.01792 2.13634 2.12892 2.11020 2.08388 2.08910 2.09391 2.08246 2.10682 2.09521 2.07110 2.11688 2.09928 2.08988 2.09402 2.09787 2.09068 2.09463 2.09101 2.09560 2.09658 -0.00001 -3.12493 0.00297 -2.50450 1.66293 -0.41023 1.49734 -0.61842 -2.69158 1.28983 -2.90619 -0.87805 -2.72012 -0.63296 1.39518 -2.64928 -0.54842 1.47184 1.34699 -2.83534 -0.81507 1.43798 -2.71493 -0.67703 -1.62088 0.50939 2.54729 -3.11027 0.04743 -0.04933 3.10838 -0.00449 3.12161 0.00466 -3.14077 -0.00287 -3.14064 -2.99510 1.16541 -0.89344 -0.84217 -2.96484 1.25949 1.18947 -0.93320 -2.99205 -1.07726 1.01965 3.11659 3.12842 -1.05786 1.03908 1.10662 -3.07967 -0.98272 -1.07056 1.02447 3.12100 3.12277 -1.06538 1.03115 1.10199 -3.08616 -0.98963 -3.13106 0.01121 0.00646 -3.13446 -3.14136 0.00011 -0.00044 3.14103 3.14141 0.00106 0.00049 -3.13987 0.00008 -3.14152 -3.14139 0.00019 -0.00017 -3.14101 3.14015 -0.00069 0.00024 3.14141 -3.14134 -0.00017 -0.00019 -3.14137 3.14065 -0.00053 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00024 0.00006 0.00001 -0.00009 0.00000 0.00008 -0.00002 0.00000 -0.00007 0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00013 -0.00006 0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00008 -0.00001 0.00002 -0.00002 -0.00007 0.00011 0.00002 -0.00003 0.00000 0.00013 -0.00006 -0.00008 0.00003 -0.00002 -0.00001 -0.00008 0.00005 0.00000 -0.00003 0.00004 0.00002 0.00008 0.00002 -0.00010 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00039 0.00044 0.00036 0.00009 0.00015 0.00006 -0.00066 -0.00070 -0.00075 -0.00034 -0.00038 -0.00043 0.00108 0.00116 0.00114 0.00066 0.00075 0.00073 -0.00096 -0.00100 -0.00098 -0.00078 -0.00082 -0.00081 0.00010 0.00024 -0.00008 0.00006 0.00007 -0.00006 -0.00008 0.00002 0.00005 -0.00005 0.00036 0.00046 0.00047 0.00035 0.00044 0.00045 0.00035 0.00045 0.00046 -0.00099 -0.00090 -0.00100 -0.00095 -0.00087 -0.00096 -0.00088 -0.00079 -0.00089 0.00073 0.00068 0.00073 0.00071 0.00066 0.00071 0.00065 0.00059 0.00065 0.00052 0.00055 0.00063 0.00066 0.00007 0.00005 0.00004 0.00002 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 2.82011 2.66393 2.79851 2.80973 2.81729 2.79029 2.56603 1.92625 2.53098 2.65997 2.56951 2.93067 2.10741 2.08851 2.91114 2.08839 2.11553 2.91086 2.09024 2.11443 2.08500 2.08506 2.08934 2.08604 2.09015 2.08862 2.08612 2.09021 2.78189 2.68567 2.68215 2.66295 2.06921 2.66649 2.06813 2.67630 2.07029 2.67326 2.07042 2.07073 1.83746 1.98941 1.96182 1.97817 2.11787 2.10395 2.05850 1.80466 1.78730 1.92139 1.95969 1.91178 1.89677 1.90452 1.86832 1.97146 1.87600 1.94591 1.89272 1.91652 1.85641 1.97114 1.88162 1.93668 1.90092 1.91758 1.85131 1.97272 1.89971 1.88574 1.91333 1.90911 1.88090 1.95404 1.92171 1.92794 1.88482 1.87542 1.89820 1.95408 1.92261 1.92719 1.88272 1.87760 1.89791 2.05933 1.97743 2.24633 2.01792 2.13636 2.12890 2.11020 2.08388 2.08911 2.09390 2.08244 2.10684 2.09521 2.07108 2.11690 2.09928 2.08988 2.09402 2.09786 2.09068 2.09464 2.09101 2.09559 2.09658 -0.00001 -3.12485 0.00293 -2.50411 1.66337 -0.40988 1.49744 -0.61827 -2.69152 1.28916 -2.90689 -0.87880 -2.72046 -0.63333 1.39476 -2.64821 -0.54727 1.47298 1.34765 -2.83459 -0.81434 1.43702 -2.71593 -0.67802 -1.62166 0.50857 2.54648 -3.11018 0.04767 -0.04940 3.10844 -0.00442 3.12155 0.00458 -3.14074 -0.00282 -3.14070 -2.99474 1.16587 -0.89297 -0.84183 -2.96440 1.25994 1.18983 -0.93275 -2.99159 -1.07825 1.01874 3.11559 3.12747 -1.05873 1.03812 1.10574 -3.08046 -0.98361 -1.06983 1.02515 3.12173 3.12348 -1.06472 1.03186 1.10264 -3.08557 -0.98898 -3.13053 0.01176 0.00710 -3.13379 -3.14128 0.00016 -0.00040 3.14105 3.14133 0.00100 0.00043 -3.13989 0.00007 -3.14154 -3.14138 0.00020 -0.00014 -3.14097 3.14016 -0.00068 0.00023 3.14141 -3.14135 -0.00017 -0.00020 -3.14138 3.14064 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005249 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.348622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 5 12 6 7 8 9 12 34 12 13 13 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 14 15 16 17 35 18 36 19 37 19 38 39 1.4923 1.4097 1.481 1.4869 1.4908 1.4765 1.3579 1.0193 1.3393 1.4076 1.3597 1.5508 1.1152 1.1052 1.5405 1.1051 1.1195 1.5404 1.1061 1.1189 1.1033 1.1034 1.1056 1.1039 1.1061 1.1052 1.1039 1.1061 1.4721 1.4212 1.4193 1.4092 1.095 1.411 1.0944 1.4162 1.0955 1.4146 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 6 6 7 9 9 12 12 1 2 2 2 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 3 4 4 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 7 8 8 12 34 34 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 4 4 5 14 14 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 105.2781 113.9709 112.4008 113.3407 121.3506 120.5474 117.9387 103.4009 102.4049 110.0918 112.2804 109.534 108.678 109.1219 107.0458 112.9486 107.4905 111.4911 108.4481 109.8097 106.3654 112.9388 107.8103 110.9664 108.9099 109.8699 106.0712 113.0297 108.8496 108.0388 109.6244 109.3857 107.7677 111.9508 110.1092 110.4675 107.99 107.4548 108.7595 111.9654 110.1544 110.42 107.8733 107.5762 108.7414 117.9866 113.297 128.7108 115.6184 122.4032 121.978 120.9057 119.3974 119.6968 119.9721 119.3159 120.712 120.0466 118.6651 121.2883 120.2797 119.7416 119.9787 120.1989 119.7874 120.0137 119.8059 120.0688 120.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 34 34 34 9 9 34 34 13 13 12 12 1 1 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 5 5 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 3 4 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 1 4 1 4 1 3 5 14 4 14 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 -0.0005 -179.0453 0.1704 -143.497 95.2788 -23.5047 85.7915 -35.4327 -154.2161 73.9016 -166.5126 -50.3088 -155.8515 -36.2657 79.9381 -151.7927 -31.4224 84.3304 77.1768 -162.4529 -46.7001 82.3903 -155.5542 -38.7912 -92.8695 29.186 145.949 -178.2056 2.7176 -2.8262 178.097 -0.2573 178.8551 0.2669 -179.9527 -0.1643 -179.9457 -171.6067 66.7733 -51.1905 -48.2529 -169.8729 72.1633 68.1518 -53.4682 -171.432 -61.7222 58.4215 178.5675 179.2453 -60.6111 59.535 63.4045 -176.4518 -56.3058 -61.3386 58.698 178.8201 178.9218 -61.0416 59.0805 63.1395 -176.824 -56.7018 -179.3963 0.6424 0.3703 -179.5911 -179.9865 0.0064 -0.0252 179.9676 179.9897 0.0608 0.0279 -179.9011 0.0045 -179.9961 -179.9882 0.0112 -0.0098 -179.9667 179.9173 -0.0397 0.0137 179.9896 -179.9857 -0.0098 -0.011 -179.987 179.9458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 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5.270657 6.689371 8.503694 3.163976 1.540506 3.821323 4.122286 0.000000 7.420439 2.526924 5.611498 5.531661 7.864924 3.789751 3.193793 1.540358 4.262223 4.323885 0.000000 1.409747 4.522124 1.357910 1.339305 2.307203 3.275061 5.751571 4.794555 2.471925 6.321724 6.017525 0.000000 2.224343 5.875518 3.496121 1.407606 1.359718 4.845188 7.136166 5.638096 4.314754 8.008740 6.799381 2.156140 0.000000 3.657155 6.697747 4.870182 2.523741 2.477106 5.869862 7.949124 6.156089 5.481337 8.994554 7.194242 3.572838 1.472106 0.000000 4.365114 8.075501 6.009748 3.812824 2.922922 7.180266 9.289927 7.551287 6.782952 10.320114 8.595649 4.660345 2.517148 1.421188 0.000000 4.692460 6.363242 5.342743 2.923533 3.749344 5.831910 7.609333 5.535983 5.584795 8.802409 6.394523 4.217326 2.496564 1.419331 2.456196 0.000000 5.762892 8.996769 7.287871 4.974313 4.331372 8.244117 10.190219 8.287712 7.929170 11.328863 9.215653 5.959317 3.804099 2.450828 1.409173 2.828359 0.000000 6.015876 7.504317 6.752007 4.334555 4.927196 7.106098 8.691855 6.512024 6.937034 9.971803 7.214308 5.622681 3.792569 2.451756 2.829948 1.411045 2.449195 0.000000 6.468393 8.750790 7.611008 5.188563 5.164534 8.216906 9.927538 7.838907 8.000686 11.176680 8.607029 6.365948 4.305295 2.833276 2.450319 2.449550 1.416236 1.414624 0.000000 4.135798 2.165454 2.688698 3.006960 4.802234 1.115184 3.075382 2.599448 2.180924 4.014159 4.106280 2.977157 4.174942 5.093743 6.365112 5.066223 7.388582 6.309395 7.369494 0.000000 4.792677 2.123500 2.843138 4.307450 5.846487 1.105203 2.521957 3.379345 2.179331 2.757962 4.632711 3.769145 5.508751 6.635631 7.869969 6.739024 8.996996 8.031229 9.072965 1.785411 0.000000 7.871935 2.102323 5.855127 6.508337 8.607271 3.402333 1.105117 2.542564 4.548296 2.161457 2.750885 6.581311 7.809581 8.485924 9.848847 7.975618 10.644323 8.946142 10.242544 3.901289 3.599277 0.000000 6.977604 2.164169 5.188916 5.913751 7.735757 2.712772 1.119479 2.940915 4.194766 2.189815 3.899823 5.848015 7.098737 7.870203 9.142902 7.578835 10.023318 8.626364 9.796230 2.953977 2.575614 1.780922 0.000000 5.377471 2.110648 3.881972 3.407386 5.726637 2.500361 3.400335 1.106109 2.839478 4.624529 2.168068 4.005442 4.661243 5.142582 6.552565 4.528723 7.301088 5.564288 6.883414 2.423184 3.575057 3.616989 3.777303 0.000000 6.531194 2.160637 5.053279 4.707396 6.867738 2.951879 2.674104 1.118919 4.000141 4.187236 2.190043 5.242043 5.841769 6.216961 7.550082 5.535073 8.194587 6.393552 7.691051 2.736385 3.728700 2.633396 2.720934 1.777834 0.000000 4.461751 2.789258 2.109561 3.979474 5.621850 2.184445 3.849350 3.772270 1.103344 3.838694 4.548340 3.329988 5.284862 6.488205 7.769151 6.601718 8.934577 7.945309 9.016874 3.090221 2.468306 4.638029 4.484483 3.584819 4.660418 0.000000 4.001089 2.662278 2.099174 2.685349 4.762211 2.181372 4.108047 2.899316 1.103352 4.708236 3.744145 2.631157 4.066433 5.047694 6.407936 4.958239 7.451878 6.254902 7.391630 2.587996 3.085022 4.706623 4.648509 2.255753 3.783764 1.782621 0.000000 6.833655 2.831037 4.698332 6.388149 7.984533 2.921446 2.206573 4.283042 3.774004 1.105636 5.030353 5.824985 7.653122 8.761267 10.032300 8.744894 11.130916 9.991372 11.117492 3.793017 2.192796 3.099462 2.576359 4.898306 4.671322 3.441605 4.573974 0.000000 7.760729 2.776973 5.450799 6.941795 8.837201 3.578265 2.181980 3.992619 4.187869 1.103881 4.172544 6.573845 8.314155 9.306278 10.667578 9.070720 11.674784 10.242338 11.487733 4.562663 3.355960 2.501735 3.106524 4.755290 4.581908 3.685061 4.647057 1.787424 0.000000 8.415271 3.474230 6.292083 7.680290 9.451233 4.140468 2.188185 4.632431 5.199585 1.106062 5.035389 7.321340 8.968828 9.924653 11.231913 9.708912 12.215127 10.837076 12.040247 4.874874 3.637295 2.501170 2.508549 5.530672 4.818955 4.925694 5.794951 1.783096 1.796452 0.000000 8.266945 2.830369 6.347217 6.478768 8.787007 4.266615 2.956523 2.206327 4.945260 3.988867 1.105245 6.871270 7.763651 8.190792 9.586505 7.399972 10.204899 8.192990 9.582851 4.664804 4.920725 2.179677 3.685964 3.104333 2.575115 5.101918 4.601061 4.875275 3.827826 4.501236 0.000000 7.344801 2.781967 5.426638 5.559721 7.878086 3.940742 3.628049 2.182461 4.037995 4.456657 1.103926 5.939116 6.869854 7.357849 8.770305 6.632595 9.450843 7.517079 8.898875 4.451340 4.782586 3.317099 4.512304 2.512677 3.107048 4.129377 3.428491 5.094065 4.058675 5.270314 1.785820 0.000000 7.834613 3.477338 6.256771 5.760471 8.084320 4.601203 4.158697 2.187470 5.016101 5.384635 1.106089 6.458091 6.905879 7.074202 8.433099 6.095115 8.894608 6.727505 8.139208 4.714723 5.522317 3.649937 4.715283 2.504959 2.510866 5.422579 4.345503 6.088336 5.269746 6.047848 1.784188 1.796307 0.000000 2.521212 4.434679 1.019331 3.306010 3.953268 3.114471 5.411378 5.281282 2.179253 5.469323 6.430122 2.044501 4.168228 5.610238 6.628122 6.227680 7.965197 7.638160 8.410409 3.385459 3.086384 6.386088 5.618053 4.820214 5.877285 2.405837 2.975843 4.727144 5.654648 6.440794 7.084206 6.203848 7.150750 0.000000 4.076937 8.530725 6.049907 4.134950 2.586452 7.489702 9.724085 8.174339 7.023001 10.644210 9.298679 4.698178 2.730894 2.177759 1.094979 3.444410 2.181937 3.924877 3.446818 6.703893 8.065790 10.375698 9.552452 7.192476 8.209645 7.962142 6.779162 10.248194 11.012965 11.557298 10.276113 9.430566 9.234334 6.518680 0.000000 4.664171 5.387434 4.807796 2.539640 4.043459 5.001250 6.656340 4.492489 4.800618 7.869001 5.305129 3.877147 2.686312 2.168514 3.439630 1.094407 3.922568 2.189241 3.449321 4.317045 5.980231 6.971868 6.706064 3.474327 4.559367 5.800263 4.094755 7.886459 8.092784 8.781774 6.320731 5.542890 5.025702 5.767897 4.335641 0.000000 6.468982 10.045447 8.181137 5.942887 4.988355 9.242226 11.222109 9.365902 8.913172 12.342836 10.309473 6.832377 4.686430 3.442738 2.172033 3.923905 1.095546 3.442222 2.180940 8.372338 9.950420 11.698280 11.019757 8.385046 9.251732 9.907923 8.474536 12.106575 12.709345 13.220992 11.294524 10.543937 9.983322 8.791967 2.511911 5.018099 0.000000 6.864916 7.561377 7.318416 4.973518 5.888136 7.375043 8.700093 6.407216 7.296810 10.050245 6.920594 6.304579 4.669124 3.443483 3.925568 2.174270 3.442784 1.095620 2.179926 6.621213 8.354596 8.818833 8.670006 5.534299 6.240192 8.276578 6.532612 10.189069 10.284385 10.880123 7.863679 7.273645 6.288988 8.259700 5.020493 2.523753 4.348581 0.000000 7.559992 9.651820 8.687115 6.259177 6.238453 9.198733 10.795878 8.652877 9.025422 12.093727 9.329115 7.454425 5.401069 3.929057 3.442118 3.442297 2.182102 2.181257 1.095781 8.342084 10.071661 11.043176 10.650903 7.732525 8.449674 10.038873 8.379978 12.084229 12.402779 12.932806 10.281991 9.653821 8.765327 9.498752 4.352315 4.357742 2.512685 2.512626 0.000000 0.6018535 0.1624183 0.1330800 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= 214 214 214 214 215 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10162 LenP2D= 31884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -838.173991214130 -838.228977129440 -0.054985915310 -838.437722906693 -0.208745777253 -837.806598648010 0.631124258683 -838.451823611493 -0.645224963483 -838.525877905790 -0.074054294297 -838.528032524396 -0.002154618606 -838.528416561243 -0.000384036847 -838.528436384864 -0.000019823621 -838.528442046484 -0.000005661620 -838.528267364184 0.000174682300 -838.528267537859 -0.000000173675 -838.528267506005 0.000000031854 -838.528267724410 -0.000000218405 -838.528267741571 -0.000000017161 -838.528267742327 -0.000000000756 -838.528267742392 -0.000000000065 -838.528267742403 -0.000000000011 -838.528267742 18 8.359903350359e+02 -4.638961952756e+03 1.621160658854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55736439e+00 4.28497841e-01 -2.23129593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018131412 -0.041326550 -0.007129377 0.003988686 -0.001444523 0.002619842 0.007566594 -0.017648220 0.000065903 -0.007659306 0.032181699 0.005711606 0.044434729 -0.015000552 -0.003173122 0.010987964 0.003215430 0.009240712 -0.007327857 -0.000127369 0.016403081 0.001862973 0.018691705 0.007690936 0.008817031 0.007432168 -0.003193928 -0.009155491 -0.011099523 0.003692630 -0.009210182 0.011111483 -0.006111551 -0.077952843 -0.001044289 0.000915327 0.027913839 0.009223993 0.001256747 0.002421428 -0.002890221 -0.000634098 0.016597810 -0.010301687 -0.002004502 -0.006464536 0.016304904 0.002923753 0.006683534 -0.005836148 -0.001090921 -0.000628376 0.008539828 0.001486555 0.011809436 0.008891633 0.001453665 -0.000655317 -0.006651022 -0.014723871 -0.004905168 -0.002632782 0.005185587 0.000644005 0.007828312 -0.001926438 -0.003756391 -0.003785863 -0.014326511 0.008380216 -0.004621139 0.001197962 -0.001270832 -0.005450005 -0.014049404 -0.002018895 0.005001707 0.004937913 -0.001192539 0.008884449 -0.002472913 0.002904326 -0.006235381 0.000107162 0.003622229 0.002571118 0.003999769 -0.006506546 -0.001498800 0.000728861 -0.006761114 0.000269354 0.000070274 0.000659162 -0.000880180 0.005813509 0.001824967 0.005225235 -0.003758039 0.004163415 -0.005144411 -0.000700145 -0.005402729 -0.005353226 -0.000875905 -0.006905273 -0.003149869 -0.000428191 0.005533755 -0.003176723 -0.000628513 -0.000719083 0.006178561 0.001121543 0.005807790 0.003746901 0.000604091 0.077952843 0.012067792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.558077319273 -838.558087404825 -0.000010085552 -838.558087034691 0.000000370134 -838.558087461312 -0.000000426621 -838.558087465272 -0.000000003960 -838.558087468550 -0.000000003278 -838.558087468894 -0.000000000345 -838.558087468917 -0.000000000023 -838.558087468918 0.000000000000 -838.558087469 9 8.344329235498e+02 -4.661236161549e+03 1.633501537328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841821 -14.050015 -14.045273 -14.004255 -13.989642 -10.031155 -9.969289 -9.944587 -9.925080 -9.925055 -9.921546 -9.918824 -9.910460 -9.908820 -9.908680 -9.908013 -9.907442 -9.886516 -9.882750 -1.046104 -0.891518 -0.859052 -0.837308 -0.787903 -0.769156 -0.697137 -0.688024 -0.686237 -0.676572 -0.645612 -0.593233 -0.589920 -0.561323 -0.560732 -0.545791 -0.525438 -0.509464 -0.496015 -0.459995 -0.448692 -0.437124 -0.426465 -0.420992 -0.419783 -0.400039 -0.397349 -0.389237 -0.387004 -0.374428 -0.374089 -0.364136 -0.358353 -0.345918 -0.337315 -0.336023 -0.321076 -0.316573 -0.312570 -0.310753 -0.303299 -0.296874 -0.294900 -0.289454 -0.284113 -0.279333 -0.236456 -0.229072 -0.224665 -0.201265 -0.163372 -0.074126 -0.039202 -0.019577 -0.006446 0.028303 0.045542 0.074246 0.079968 0.087717 0.091272 0.101224 0.102978 0.114006 0.115598 0.118679 0.124733 0.132046 0.134712 0.140612 0.143738 0.151319 0.155751 0.162953 0.163568 0.169263 0.171215 0.179613 0.183501 0.184893 0.185941 0.190449 0.195851 0.209109 0.212533 0.214024 0.220781 0.222405 0.240267 0.252172 0.259648 0.265374 0.266033 0.268491 0.272606 0.276486 0.286955 0.296122 0.302937 0.304493 0.311058 0.321889 0.329415 0.331764 0.337758 0.345528 0.346370 0.354758 0.369942 0.373714 0.378192 0.382269 0.386467 0.388896 0.395046 0.397856 0.403537 0.407019 0.417573 0.424826 0.431082 0.439079 0.448086 0.452139 0.455731 0.463883 0.469947 0.487214 0.491627 0.501219 0.510125 0.514304 0.551858 0.565662 0.568123 0.593564 0.608745 0.620024 0.627285 0.637512 0.664120 0.665162 0.676859 0.690910 0.714789 0.726686 0.748076 0.754033 0.786957 0.799078 0.837613 0.850172 0.875244 0.882607 0.894164 0.906141 0.914835 0.921569 0.934107 0.953999 0.967924 0.975577 0.986904 0.990124 0.995774 1.031866 1.050252 1.056832 1.066567 1.076974 1.090786 1.092535 1.117243 1.124417 1.129849 1.135071 1.157225 1.182422 1.197664 1.202483 1.240105 1.276533 1.286021 1.333653 1.354573 1.368813 1.389121 1.474781 1.486674 1.514971 1.527143 1.726840 22.293743 22.436209 22.494056 22.507545 22.533725 22.553788 22.556102 22.604830 22.622445 22.639662 22.648581 22.681729 22.691482 22.776425 31.468278 31.480114 31.537775 31.563072 41.489603 29.116033 22.045950 22.047601 22.045885 22.049722 15.954850 15.952230 15.958359 15.957995 15.954027 15.959317 15.959133 15.956181 15.955539 15.955800 15.954784 15.954598 15.957138 15.957136 2.279171 1.988263 2.217695 1.728198 1.821452 1.861833 1.529515 1.407059 1.683517 1.624066 1.555438 1.695079 1.596662 1.466541 1.455839 1.497831 1.790062 1.345789 1.545534 1.289714 1.375680 1.136741 1.287001 1.388270 1.394933 1.496147 1.041311 1.141885 1.422002 1.194670 1.190837 1.202645 2.052739 1.185601 1.114266 1.136993 1.190067 1.170020 1.509245 1.188327 1.381309 1.264700 1.292186 1.442875 1.722303 2.158595 1.971523 1.161604 1.399309 1.825728 1.705416 1.743987 1.397823 2.030812 2.910991 1.900336 1.403543 1.437117 1.092233 1.175822 1.787397 1.133596 1.166301 1.749380 1.295159 1.687994 1.485305 1.192249 1.300653 1.213813 1.177642 1.095832 1.248900 1.344570 1.262682 1.257128 1.042180 1.153791 1.324316 1.409039 1.163506 1.288669 1.475552 1.321846 1.386171 1.238250 1.382020 1.647929 1.585206 1.468279 1.380023 1.407326 1.420226 1.359277 1.363403 1.333798 1.674141 1.423754 1.536181 1.502542 1.717587 1.601795 1.804514 1.337387 1.693550 1.712564 1.723392 1.867016 1.690918 2.249511 1.987516 2.286128 1.741088 1.752753 1.752418 2.218976 2.152271 2.130249 2.185628 2.017282 1.876239 2.045446 2.109999 2.090128 1.867198 2.099493 2.320739 1.627505 1.908645 2.235832 2.534431 2.659418 2.185914 2.226767 2.083452 2.268606 2.054463 2.113331 3.155032 2.161213 2.078490 2.203575 2.249527 2.301081 2.378147 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13264 0.85894 0.97805 0.91460 0.94149 1.15449 1.24266 0.21284 0.36201 0.44935 1.15938 0.83094 0.82682 0.75631 0.93010 0.89141 1.19087 0.08112 0.04521 0.39413 1.15904 0.83130 0.81637 0.69863 0.95662 0.99174 1.19108 0.09695 0.14430 0.44683 1.15975 0.83029 0.88223 0.76557 0.92693 1.06242 0.94358 0.05475 0.24676 0.30682 1.16041 0.82953 0.94213 0.85568 0.82133 0.93752 0.94408 0.15387 0.12764 0.29242 1.17435 0.81421 0.73445 0.62625 0.89443 0.84920 0.88529 0.13249 0.10389 0.12821 1.17436 0.81427 0.73440 0.61389 0.82016 0.92867 0.87257 0.06280 0.15389 0.15248 1.17436 0.81425 0.73378 0.62277 0.89054 0.81004 0.92089 0.15749 0.03222 0.18085 1.17437 0.81417 0.73747 0.63510 0.85012 0.85635 0.91550 0.15090 0.16387 0.12414 1.17426 0.81434 0.72734 0.67708 0.89026 0.89675 0.91657 0.17501 0.18423 0.21628 1.17426 0.81435 0.72730 0.67424 0.90774 0.88615 0.91018 0.20210 0.16109 0.21160 1.17443 0.81411 0.79599 0.21343 0.85216 0.83310 0.83544 -0.02452 0.14453 0.16122 1.17443 0.81383 0.78657 0.37520 0.86925 0.88311 0.80654 0.04306 0.02973 0.21795 1.17434 0.81389 0.75583 0.44698 0.90561 0.90634 0.80050 -0.16339 -0.16448 0.19210 1.17438 0.81403 0.75335 0.56041 0.90013 0.95101 0.75892 0.05690 0.16715 0.21203 1.17439 0.81401 0.75410 0.56184 0.94466 0.90518 0.75794 0.17641 0.05930 0.22161 1.17441 0.81414 0.75487 0.52588 0.92960 0.90973 0.76625 0.15500 -0.03743 0.23366 1.17441 0.81413 0.75439 0.52545 0.90446 0.93528 0.76593 -0.02502 0.15184 0.22681 1.17443 0.81416 0.75772 0.52527 0.91399 0.92226 0.76047 0.06637 0.06290 0.23549 0.51209 0.25536 0.51754 0.27999 0.51777 0.27437 0.51292 0.29592 0.51668 0.25779 0.51282 0.29308 0.51300 0.24623 0.51137 0.24140 0.51281 0.28278 0.50905 0.26263 0.50927 0.28081 0.51234 0.28076 0.50917 0.26523 0.50931 0.28238 0.49040 0.18076 0.51274 0.22251 0.51224 0.22053 0.51577 0.25500 0.51595 0.25649 0.51579 0.25461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.247066 -0.106300 -0.332862 -0.179098 -0.064606 -0.342758 -0.327485 -0.337185 -0.421980 -0.672110 -0.669000 0.200114 0.000328 0.332268 -0.348311 -0.369457 -0.226109 -0.227674 -0.233057 0.232553 0.202464 0.207868 0.191161 0.225533 0.194101 0.240777 0.247228 0.204414 0.228325 0.209917 0.206891 0.225594 0.208306 0.328842 0.264749 0.267237 0.229231 0.227555 0.229600 0.00000 -1.31367378e+00 4.66679895e-01 -1.68709499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3390 1.1862 -0.4288 3.5693 -100.6937 -110.1596 -116.0950 12.8331 -3.0364 -3.8247 8.2891 -1.1768 -7.1122 12.8331 -3.0364 -3.8247 150.0840 30.0587 -17.0191 13.1938 12.9254 -44.1573 26.2742 -6.6083 -7.6281 7.3480 -7883.7101 -1964.5418 -482.6632 -26.2700 151.2108 70.5674 161.8829 205.3074 209.8228 -1672.0479 -1520.2997 -410.6944 7.9497 5.2860 -25.1533 0 -838.5580875 3.297E-9 6.887E-6 6.1627135,-0.8749551,-5.2877584,9.5411229,-2.2575118,-2.843535 C01 [X(C14H20N4O1)] -1.3136738 0.4666799 -0.1687095 @ -0.000019915 0.000006784 0.000012036 0.000010064 -0.000010264 -0.000022351 0.000016018 0.000015509 0.000012433 0.000005371 0.000008905 0.000000643 0.000001486 0.000009710 0.000005895 -0.000010422 0.000013583 0.000005625 -0.000008469 -0.000001290 0.000012162 0.000011743 0.000006703 -0.000009362 0.000006746 -0.000005108 0.000007303 -0.000001709 -0.000010065 -0.000010363 0.000005503 0.000002223 0.000001862 0.000002420 -0.000028334 -0.000013230 -0.000015943 -0.000005554 0.000003493 0.000002413 0.000000948 0.000001564 0.000002321 -0.000002531 -0.000007926 0.000001245 0.000000800 0.000000277 -0.000000017 -0.000004852 0.000002120 -0.000000716 -0.000001021 0.000001260 0.000001233 -0.000001782 -0.000001311 0.000010539 -0.000001037 -0.000008806 -0.000002374 0.000005988 0.000002597 -0.000003165 -0.000001806 -0.000000736 0.000000210 -0.000000416 -0.000002260 -0.000004853 -0.000006155 0.000002168 -0.000000768 -0.000002405 0.000005085 0.000000882 0.000000254 -0.000001473 0.000000111 0.000006266 0.000002912 -0.000007268 0.000005632 -0.000000309 0.000001402 0.000002736 0.000003023 0.000000951 0.000004863 0.000001921 -0.000001208 -0.000004214 -0.000000595 0.000001081 0.000006957 0.000000311 0.000001079 0.000000284 -0.000007212 -0.000007108 0.000000327 0.000001525 -0.000000585 -0.000003228 0.000002816 -0.000001201 -0.000001250 -0.000001112 0.000001125 -0.000003352 0.000001365 0.000000684 -0.000000930 -0.000001207 0.000001095 -0.000002876 -0.000002142 240.17599999999987 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,9,6,14,13,12,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2,17.2/rA:39ONNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s3s6;s7;s8;s1s3s4;s4s5;s13;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087882 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,9,6,14,13,12,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2,17.2/rA:39ONNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s3s6;s7;s8;s1s3s4;s4s5;s13;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2747.inp" -scrdir="/scratch/" chk=000087882-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 000087882 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000036 0.089023 0.027645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.016040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.7436585292 230 536 230 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,9,6,14,13,12,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2,17.2/rA:39ONNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s3s6;s7;s8;s1s3s4;s4s5;s13;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846177 0.000000 2.372328 3.804634 0.000000 2.296647 4.522798 2.431541 0.000000 1.492336 6.623535 3.594006 2.342067 0.000000 4.504698 1.480955 2.525252 3.544049 5.397654 0.000000 6.983804 1.486869 4.955999 5.838225 7.813875 2.488618 0.000000 6.165692 1.490837 4.448559 4.364408 6.635057 2.469531 2.487943 0.000000 3.748177 2.485209 1.476545 2.972057 4.769567 1.550831 3.741803 3.223712 0.000000 7.458468 2.523908 5.270658 6.689371 8.503693 3.163976 1.540505 3.821323 4.122286 0.000000 7.420439 2.526925 5.611498 5.531661 7.864923 3.789751 3.193793 1.540358 4.262223 4.323884 0.000000 1.409747 4.522124 1.357909 1.339306 2.307203 3.275061 5.751570 4.794555 2.471925 6.321724 6.017525 0.000000 2.224343 5.875519 3.496121 1.407607 1.359718 4.845188 7.136167 5.638096 4.314754 8.008740 6.799380 2.156141 0.000000 3.657155 6.697747 4.870181 2.523741 2.477106 5.869862 7.949124 6.156089 5.481336 8.994554 7.194241 3.572838 1.472106 0.000000 4.365113 8.075501 6.009747 3.812824 2.922922 7.180265 9.289927 7.551287 6.782951 10.320114 8.595648 4.660345 2.517147 1.421188 0.000000 4.692460 6.363242 5.342742 2.923533 3.749344 5.831910 7.609333 5.535983 5.584795 8.802409 6.394522 4.217326 2.496563 1.419331 2.456196 0.000000 5.762892 8.996769 7.287870 4.974313 4.331372 8.244117 10.190219 8.287712 7.929170 11.328863 9.215652 5.959317 3.804098 2.450828 1.409173 2.828359 0.000000 6.015876 7.504317 6.752006 4.334555 4.927196 7.106098 8.691855 6.512024 6.937034 9.971803 7.214308 5.622681 3.792569 2.451755 2.829948 1.411045 2.449195 0.000000 6.468393 8.750790 7.611007 5.188562 5.164534 8.216906 9.927538 7.838907 8.000686 11.176679 8.607028 6.365948 4.305294 2.833276 2.450319 2.449550 1.416236 1.414623 0.000000 4.135798 2.165454 2.688698 3.006960 4.802233 1.115184 3.075382 2.599448 2.180923 4.014159 4.106280 2.977157 4.174942 5.093742 6.365112 5.066223 7.388582 6.309395 7.369493 0.000000 4.792677 2.123499 2.843138 4.307450 5.846486 1.105203 2.521957 3.379344 2.179330 2.757963 4.632710 3.769145 5.508751 6.635630 7.869969 6.739023 8.996995 8.031228 9.072965 1.785410 0.000000 7.871935 2.102323 5.855127 6.508336 8.607270 3.402333 1.105117 2.542563 4.548296 2.161456 2.750885 6.581311 7.809581 8.485923 9.848846 7.975617 10.644323 8.946142 10.242544 3.901289 3.599277 0.000000 6.977604 2.164168 5.188917 5.913751 7.735757 2.712773 1.119479 2.940915 4.194767 2.189815 3.899823 5.848015 7.098737 7.870203 9.142901 7.578835 10.023318 8.626364 9.796230 2.953978 2.575614 1.780922 0.000000 5.377471 2.110649 3.881972 3.407386 5.726637 2.500361 3.400335 1.106109 2.839478 4.624529 2.168068 4.005442 4.661243 5.142581 6.552564 4.528722 7.301087 5.564288 6.883414 2.423184 3.575056 3.616989 3.777304 0.000000 6.531194 2.160637 5.053279 4.707396 6.867738 2.951879 2.674104 1.118919 4.000141 4.187236 2.190043 5.242043 5.841769 6.216960 7.550082 5.535072 8.194586 6.393552 7.691051 2.736385 3.728700 2.633396 2.720934 1.777834 0.000000 4.461751 2.789258 2.109561 3.979474 5.621850 2.184444 3.849350 3.772269 1.103344 3.838693 4.548339 3.329987 5.284862 6.488205 7.769151 6.601718 8.934577 7.945309 9.016874 3.090220 2.468305 4.638028 4.484483 3.584818 4.660418 0.000000 4.001090 2.662279 2.099175 2.685349 4.762211 2.181372 4.108047 2.899316 1.103352 4.708235 3.744145 2.631156 4.066434 5.047694 6.407936 4.958239 7.451879 6.254903 7.391630 2.587996 3.085021 4.706623 4.648509 2.255753 3.783763 1.782620 0.000000 6.833655 2.831036 4.698332 6.388149 7.984532 2.921445 2.206573 4.283042 3.774003 1.105637 5.030353 5.824984 7.653122 8.761267 10.032300 8.744894 11.130915 9.991372 11.117492 3.793017 2.192796 3.099462 2.576359 4.898306 4.671322 3.441605 4.573974 0.000000 7.760729 2.776973 5.450799 6.941795 8.837200 3.578265 2.181980 3.992619 4.187868 1.103881 4.172545 6.573844 8.314155 9.306278 10.667577 9.070719 11.674783 10.242338 11.487733 4.562663 3.355960 2.501735 3.106524 4.755290 4.581908 3.685061 4.647056 1.787424 0.000000 8.415271 3.474230 6.292084 7.680289 9.451232 4.140467 2.188184 4.632430 5.199584 1.106061 5.035389 7.321340 8.968828 9.924652 11.231913 9.708912 12.215127 10.837075 12.040247 4.874874 3.637295 2.501169 2.508549 5.530672 4.818954 4.925693 5.794951 1.783096 1.796452 0.000000 8.266946 2.830370 6.347217 6.478768 8.787007 4.266615 2.956523 2.206327 4.945260 3.988867 1.105245 6.871270 7.763651 8.190792 9.586504 7.399971 10.204899 8.192990 9.582850 4.664804 4.920725 2.179677 3.685964 3.104333 2.575115 5.101918 4.601061 4.875276 3.827827 4.501236 0.000000 7.344801 2.781967 5.426637 5.559720 7.878085 3.940742 3.628049 2.182460 4.037995 4.456656 1.103926 5.939115 6.869854 7.357848 8.770304 6.632594 9.450843 7.517078 8.898874 4.451340 4.782586 3.317099 4.512304 2.512676 3.107048 4.129376 3.428491 5.094065 4.058675 5.270314 1.785821 0.000000 7.834613 3.477338 6.256770 5.760471 8.084319 4.601203 4.158696 2.187470 5.016100 5.384634 1.106088 6.458090 6.905879 7.074201 8.433098 6.095115 8.894608 6.727505 8.139208 4.714723 5.522316 3.649937 4.715283 2.504959 2.510867 5.422578 4.345503 6.088335 5.269746 6.047847 1.784187 1.796306 0.000000 2.521211 4.434679 1.019331 3.306009 3.953267 3.114471 5.411378 5.281282 2.179253 5.469324 6.430122 2.044501 4.168228 5.610237 6.628121 6.227679 7.965197 7.638160 8.410408 3.385459 3.086384 6.386088 5.618053 4.820214 5.877285 2.405837 2.975843 4.727144 5.654648 6.440794 7.084207 6.203848 7.150750 0.000000 4.076937 8.530726 6.049907 4.134950 2.586453 7.489703 9.724086 8.174339 7.023001 10.644210 9.298678 4.698178 2.730894 2.177759 1.094979 3.444411 2.181937 3.924876 3.446817 6.703893 8.065790 10.375698 9.552452 7.192476 8.209645 7.962142 6.779162 10.248194 11.012965 11.557298 10.276113 9.430566 9.234334 6.518680 0.000000 4.664171 5.387435 4.807796 2.539640 4.043459 5.001250 6.656340 4.492489 4.800618 7.869001 5.305129 3.877147 2.686312 2.168513 3.439630 1.094406 3.922568 2.189241 3.449320 4.317045 5.980230 6.971868 6.706064 3.474327 4.559367 5.800263 4.094755 7.886459 8.092784 8.781774 6.320732 5.542890 5.025703 5.767897 4.335641 0.000000 6.468982 10.045447 8.181137 5.942888 4.988356 9.242226 11.222110 9.365902 8.913172 12.342836 10.309472 6.832378 4.686430 3.442738 2.172034 3.923905 1.095546 3.442221 2.180940 8.372339 9.950420 11.698280 11.019757 8.385046 9.251732 9.907923 8.474537 12.106576 12.709345 13.220992 11.294524 10.543936 9.983322 8.791966 2.511911 5.018099 0.000000 6.864917 7.561378 7.318416 4.973518 5.888136 7.375043 8.700093 6.407216 7.296810 10.050245 6.920593 6.304579 4.669125 3.443483 3.925569 2.174271 3.442785 1.095621 2.179926 6.621213 8.354596 8.818833 8.670006 5.534299 6.240192 8.276578 6.532612 10.189069 10.284385 10.880123 7.863679 7.273644 6.288988 8.259699 5.020493 2.523753 4.348582 0.000000 7.559992 9.651820 8.687114 6.259176 6.238453 9.198733 10.795877 8.652877 9.025422 12.093727 9.329114 7.454425 5.401069 3.929056 3.442118 3.442297 2.182102 2.181257 1.095781 8.342084 10.071661 11.043176 10.650903 7.732525 8.449674 10.038872 8.379978 12.084228 12.402779 12.932805 10.281991 9.653820 8.765327 9.498751 4.352315 4.357742 2.512685 2.512626 0.000000 C14H20N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,9,6,14,13,12,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2,17.2/rA:39ONNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s2;s2;s3s6;s7;s8;s1s3s4;s4s5;s13;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6018535 0.1624183 0.1330800 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= 11935 NPrTT= 60490 LenC2= 10162 LenP2D= 31884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -838.229427682568 -838.015320840797 0.214106841771 -838.364318603457 -0.348997762660 -836.660814118337 1.703504485120 -838.442112444771 -1.781298326434 -838.515941036222 -0.073828591451 -838.554279951623 -0.038338915401 -838.557795884893 -0.003515933269 -838.558038107034 -0.000242222141 -838.558096978239 -0.000058871205 -838.558099801546 -0.000002823307 -838.558100733409 -0.000000931863 -838.558100484103 0.000000249305 -838.558101021030 -0.000000536927 -838.558101065662 -0.000000044632 -838.558101102689 -0.000000037026 -838.558101104698 -0.000000002009 -838.558101104900 -0.000000000202 -838.558101104921 -0.000000000021 -838.558101104896 0.000000000025 -838.558101105 20 8.344328114101e+02 -4.661236022638e+03 1.633501451593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037499. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.98D+02 9.78D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.74D+02 2.56D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.46D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.17D-04 1.67D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 6.83D-08 3.34D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.00D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.25D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.027 24.220 201.019 -12.427 4.743 109.206 401.546 31.871 403.666 -36.265 17.134 177.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2808.100S 2017-06-16T11:48:31.000+02:00 -18.84182 -14.05004 -14.04528 -14.00425 -13.98966 -10.03115 -9.96929 -9.94459 -9.92509 -9.92504 -9.92155 -9.91883 -9.91045 -9.90881 -9.90867 -9.90801 -9.90743 -9.88651 -9.88275 -1.04611 -0.89153 -0.85905 -0.83731 -0.78790 -0.76915 -0.69714 -0.68803 -0.68624 -0.67657 -0.64561 -0.59323 -0.58992 -0.56132 -0.56073 -0.54579 -0.52544 -0.50947 -0.49601 -0.45999 -0.44870 -0.43713 -0.42647 -0.42099 -0.41978 -0.40004 -0.39735 -0.38924 -0.38700 -0.37443 -0.37409 -0.36414 -0.35835 -0.34592 -0.33731 -0.33602 -0.32107 -0.31657 -0.31257 -0.31075 -0.30330 -0.29688 -0.29490 -0.28945 -0.28411 -0.27934 -0.23646 -0.22907 -0.22467 -0.20127 -0.16338 -0.07413 -0.03920 -0.01958 -0.00645 0.02830 0.04553 0.07423 0.07997 0.08772 0.09127 0.10122 0.10299 0.11400 0.11558 0.11868 0.12471 0.13205 0.13472 0.14061 0.14374 0.15129 0.15575 0.16295 0.16357 0.16926 0.17121 0.17961 0.18350 0.18489 0.18594 0.19044 0.19584 0.20910 0.21254 0.21403 0.22079 0.22240 0.24028 0.25218 0.25965 0.26537 0.26604 0.26853 0.27261 0.27649 0.28696 0.29613 0.30292 0.30448 0.31104 0.32189 0.32942 0.33177 0.33776 0.34553 0.34636 0.35475 0.36993 0.37373 0.37820 0.38226 0.38649 0.38892 0.39504 0.39787 0.40354 0.40703 0.41758 0.42485 0.43109 0.43907 0.44807 0.45215 0.45573 0.46386 0.46992 0.48722 0.49165 0.50120 0.51012 0.51429 0.55184 0.56564 0.56810 0.59355 0.60873 0.62000 0.62728 0.63750 0.66407 0.66517 0.67686 0.69087 0.71477 0.72670 0.74806 0.75403 0.78695 0.79903 0.83761 0.85016 0.87524 0.88260 0.89415 0.90614 0.91483 0.92157 0.93409 0.95401 0.96793 0.97556 0.98690 0.99014 0.99576 1.03186 1.05027 1.05683 1.06656 1.07697 1.09078 1.09253 1.11725 1.12441 1.12987 1.13507 1.15724 1.18242 1.19767 1.20248 1.24009 1.27653 1.28603 1.33366 1.35458 1.36881 1.38914 1.47478 1.48668 1.51495 1.52711 1.72685 22.29375 22.43621 22.49405 22.50755 22.53372 22.55379 22.55611 22.60483 22.62245 22.63966 22.64858 22.68174 22.69149 22.77643 31.46827 31.48009 31.53776 31.56307 41.48960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.247082 -0.106333 -0.332905 -0.179110 -0.064583 -0.343099 -0.327590 -0.336899 -0.421892 -0.672051 -0.669115 0.200158 0.000267 0.332333 -0.348371 -0.369410 -0.226132 -0.227702 -0.233036 0.232631 0.202576 0.207902 0.191178 0.225466 0.194078 0.240796 0.247229 0.204419 0.228334 0.209896 0.206906 0.225617 0.208302 0.328878 0.264781 0.267189 0.229230 0.227560 0.229584 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 N N N N C C C C C C C C C C C C C C -0.247082 -0.106333 -0.004027 -0.179110 -0.064583 0.092108 0.071490 0.082644 0.066132 -0.029401 -0.028290 0.200158 0.000267 0.332333 -0.083590 -0.102221 0.003098 -0.000142 -0.003452 0.00000 -1.28878264e+00 5.47695339e-01 -1.03372091e-01 2.54026607e+02 2.42197494e+01 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