Gaussian 09 GINC-KIMIK2031 CBGUSER 000278403 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14939999999984 0 1 AuxInfo=1/0/N:13,14,19,16,9,11,17,10,18,15,12,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:34OOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s9;s1s4s10;s9;s3s11;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8690.inp" -scrdir="/scratch/" chk=000278403.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 19 11 12 10 29 14 31 12 15 16 16 17 15 19 18 19 18 33 34 10 11 13 20 12 21 14 22 23 24 25 26 27 28 17 30 18 32 1.463 1.428 1.4186 0.9831 1.429 0.9844 1.4738 1.4033 1.4393 1.3337 1.4065 1.3718 1.3611 1.3819 1.3703 1.3689 1.0079 1.0082 1.5515 1.5466 1.5225 1.1183 1.5596 1.1127 1.5351 1.1124 1.122 1.1018 1.0987 1.0987 1.1061 1.1073 1.4396 1.087 1.4275 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 14 12 12 15 16 15 18 18 18 33 10 10 10 11 11 13 2 2 2 9 9 12 1 1 1 9 9 14 1 1 1 4 4 10 9 9 9 24 24 25 3 3 3 11 11 27 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 1 2 3 4 4 4 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 12 29 31 15 16 16 17 19 19 33 34 34 11 13 20 13 20 20 9 12 21 12 21 21 9 14 22 14 22 22 4 10 23 10 23 23 24 25 26 25 26 26 11 27 28 27 28 28 6 17 17 5 30 30 15 18 18 8 17 17 7 32 32 111.0159 111.759 110.0501 125.4671 128.4177 105.7747 105.8085 113.447 118.7763 120.7799 120.322 118.879 105.4691 112.1731 108.1304 111.789 110.7019 108.5149 111.8348 109.6132 102.4004 105.3211 114.1075 113.6787 106.8436 104.8486 105.924 114.7084 113.189 110.5092 109.0046 106.3065 105.1833 111.833 109.5009 114.6258 112.3767 111.427 111.392 107.3478 107.1583 106.8444 109.9023 109.8824 102.8608 111.4082 112.2721 110.1858 129.6573 105.7723 124.5544 112.4683 121.0174 126.5085 110.1566 132.9555 116.8879 118.5375 118.8428 122.6191 127.4902 116.7849 115.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 29 29 29 31 31 31 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 33 33 34 34 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 11 11 11 20 20 20 2 2 2 9 9 9 21 21 21 1 1 1 9 9 9 22 22 22 4 4 6 6 5 5 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 17 17 17 17 11 11 11 12 12 12 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 9 14 22 4 10 23 9 12 21 11 27 28 1 10 23 1 10 23 6 17 6 17 5 30 5 30 4 30 15 18 4 17 7 32 8 17 6 32 7 17 7 17 2 12 21 2 12 21 2 12 21 1 14 22 1 14 22 1 14 22 24 25 26 24 25 26 24 25 26 1 4 23 1 4 23 1 4 23 3 27 28 3 27 28 3 27 28 5 18 5 18 7 8 7 8 19.4227 141.5695 -101.522 96.9232 -23.7797 -145.7345 -57.4054 59.0154 -179.9954 -67.0223 55.9156 173.2348 103.9649 -138.7837 -10.6071 -68.362 48.8895 177.0661 6.3521 -175.0764 -179.8888 -1.3173 174.9303 -5.8858 1.4188 -179.3974 -0.857 -179.9868 -0.0232 179.9317 178.7389 0.4081 -0.1248 179.8371 -179.6129 0.1338 -0.1414 179.8963 -0.765 179.4984 -179.158 1.1054 112.1613 -6.832 -132.1973 -125.9222 115.0845 -10.2808 -6.3005 -125.2937 109.3409 -6.656 -122.3802 109.5464 -128.8203 115.4555 -12.6179 110.0714 -5.6527 -133.7261 -58.2092 62.3187 -178.4686 60.0261 -179.446 -60.2333 -177.6059 -57.0781 62.1347 -102.1274 139.0097 13.6125 18.3379 -100.525 134.0777 143.9696 25.1067 -100.2906 92.0626 -29.9724 -154.1037 -151.0672 86.8977 -37.2336 -21.6545 -143.6896 92.1791 0.8815 -179.0816 179.5462 -0.4169 -179.8336 -0.0978 0.119 179.8548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9258 LenP2D= 30309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.60D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00315 0.00382 0.00440 0.00478 0.00854 0.00943 0.01588 0.01686 0.01859 0.02007 0.02071 0.02098 0.02105 0.02490 0.02744 0.02940 0.03754 0.03939 0.04228 0.04429 0.04686 0.04979 0.05160 0.05307 0.05414 0.05574 0.05688 0.05857 0.06046 0.06418 0.06864 0.07531 0.08090 0.10594 0.10971 0.11964 0.13309 0.14516 0.14924 0.15139 0.15768 0.15893 0.15964 0.16010 0.16024 0.16059 0.16912 0.17549 0.18449 0.21558 0.22283 0.23049 0.23515 0.24262 0.24891 0.25027 0.25421 0.25914 0.26275 0.27190 0.29035 0.29713 0.30201 0.31077 0.31679 0.31956 0.32448 0.32822 0.32942 0.33266 0.33417 0.33577 0.33749 0.33841 0.34139 0.35404 0.35490 0.36925 0.39326 0.40256 0.40418 0.42341 0.44388 0.45589 0.46303 0.46319 0.46613 0.49322 0.50475 0.50800 0.51207 0.52057 0.54680 0.56496 0.75732 RFO step: Lambda=-1.04876007D-07. 1 2 3 0.00087479 0.00000141 0.00000000 0.00000061 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.87114 2.75609 2.72218 1.93038 2.76674 1.87451 2.79946 2.63902 2.65572 2.54724 2.65874 2.59106 2.58658 2.60482 2.57597 2.58072 1.92406 1.92405 2.91591 2.91763 2.90476 2.09613 2.94736 2.10688 2.88927 2.09415 2.09536 2.09102 2.08510 2.08804 2.09943 2.08519 2.68353 2.05192 2.69525 2.06632 1.88931 1.84546 1.87239 2.17800 2.24355 1.85842 1.81632 1.95889 2.07208 2.07857 2.09195 2.11267 1.78869 1.97657 1.86645 2.00163 1.90905 1.91372 1.95071 1.98077 1.95275 1.78297 1.90734 1.88050 1.84062 1.85357 1.86363 2.02388 1.95058 1.92022 1.90284 1.86817 1.91951 1.96113 1.89705 1.91495 1.93898 1.91210 1.95020 1.88743 1.88603 1.88726 1.94689 1.94211 1.83928 1.90630 1.92344 1.90473 2.24643 1.83942 2.19732 1.97240 2.11587 2.19474 1.93818 2.31162 2.03338 2.07296 2.07596 2.13427 2.22873 2.02955 2.02490 0.23756 2.39469 -1.83974 2.31146 0.18603 -1.89331 -3.12850 -1.12339 1.00918 -0.97730 1.15639 -3.06453 -2.91383 -0.84577 1.27701 0.32584 2.39390 -1.76651 0.08187 -3.06535 -3.13967 -0.00370 3.06571 -0.09494 0.00807 3.13061 -0.00864 -3.13016 0.00607 -3.13977 3.14051 0.00561 -0.00314 3.13963 -3.13837 0.00418 -0.00162 3.13881 -0.00066 3.13994 3.14006 -0.00253 2.78168 0.65811 -1.33039 -1.33552 2.82409 0.83560 0.77442 -1.34915 2.94554 -0.56307 -2.60807 1.45541 -2.71230 1.52588 -0.69383 1.41296 -0.63204 -2.85175 -1.09109 0.99316 3.08429 0.95366 3.03791 -1.15415 3.10909 -1.08985 1.00128 -2.63627 1.55855 -0.55398 -0.53349 -2.62186 1.54880 1.47473 -0.61364 -2.72617 1.03853 -1.11563 3.07524 3.07631 0.92215 -1.17017 -0.97212 -3.12628 1.06459 -0.00141 -3.13950 3.13477 -0.00333 -3.13909 0.00349 -0.00193 3.14066 -0.00004 -0.00004 -0.00001 0.00012 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00008 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00021 0.00010 0.00017 -0.00007 0.00001 0.00004 0.00007 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00008 0.00003 0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00006 0.00008 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00006 -0.00003 0.00013 -0.00009 0.00012 0.00026 -0.00020 -0.00003 -0.00007 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00008 -0.00017 0.00013 -0.00002 -0.00003 0.00002 -0.00017 0.00024 0.00013 -0.00015 -0.00011 0.00003 -0.00006 0.00012 -0.00006 -0.00007 0.00013 -0.00006 -0.00008 -0.00010 0.00012 0.00020 -0.00026 0.00011 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00005 -0.00012 0.00015 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00006 0.00011 -0.00017 0.00006 0.00000 -0.00006 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00110 -0.00114 -0.00118 0.00134 0.00120 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0.00017 -0.00002 0.00008 -0.00002 -0.00003 -0.00005 0.00004 -0.00007 0.00012 0.00006 -0.00011 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00018 -0.00018 -0.00003 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00198 -0.00191 -0.00196 0.00233 0.00231 0.00213 0.00043 0.00023 0.00062 -0.00032 -0.00042 -0.00036 0.00139 0.00112 0.00139 0.00012 -0.00015 0.00012 -0.00083 -0.00081 0.00018 0.00020 0.00090 0.00116 -0.00021 0.00005 0.00012 -0.00016 0.00002 -0.00002 -0.00017 -0.00019 0.00025 0.00039 0.00008 -0.00032 0.00000 -0.00014 -0.00023 0.00017 -0.00004 0.00037 0.00050 0.00045 0.00040 0.00038 0.00033 0.00028 0.00047 0.00042 0.00037 0.00091 0.00070 0.00086 0.00101 0.00081 0.00097 0.00095 0.00075 0.00091 0.00049 0.00049 0.00058 0.00033 0.00033 0.00042 0.00039 0.00039 0.00047 -0.00152 -0.00123 -0.00133 -0.00172 -0.00144 -0.00154 -0.00184 -0.00156 -0.00166 0.00013 0.00010 0.00018 0.00032 0.00029 0.00037 0.00018 0.00015 0.00023 -0.00014 -0.00011 -0.00012 -0.00009 0.00039 -0.00002 0.00035 -0.00005 2.87102 2.75600 2.72229 1.93073 2.76669 1.87450 2.79943 2.63907 2.65573 2.54715 2.65876 2.59105 2.58656 2.60477 2.57591 2.58070 1.92408 1.92408 2.91601 2.91780 2.90478 2.09611 2.94709 2.10684 2.88932 2.09411 2.09540 2.09108 2.08511 2.08808 2.09949 2.08517 2.68349 2.05191 2.69529 2.06629 1.88936 1.84533 1.87254 2.17845 2.24320 1.85840 1.81636 1.95892 2.07210 2.07860 2.09201 2.11257 1.78860 1.97655 1.86652 2.00158 1.90909 1.91376 1.95055 1.98097 1.95281 1.78280 1.90725 1.88064 1.84072 1.85370 1.86355 2.02384 1.95056 1.92014 1.90261 1.86796 1.91969 1.96137 1.89692 1.91511 1.93896 1.91218 1.95019 1.88740 1.88598 1.88730 1.94682 1.94223 1.83933 1.90619 1.92348 1.90469 2.24643 1.83943 2.19731 1.97241 2.11605 2.19456 1.93815 2.31167 2.03336 2.07296 2.07596 2.13426 2.22871 2.02957 2.02491 0.23558 2.39279 -1.84170 2.31379 0.18834 -1.89118 -3.12807 -1.12316 1.00980 -0.97762 1.15597 -3.06489 -2.91244 -0.84465 1.27839 0.32596 2.39375 -1.76639 0.08104 -3.06616 -3.13950 -0.00351 3.06661 -0.09378 0.00787 3.13066 -0.00852 -3.13031 0.00608 -3.13979 3.14034 0.00542 -0.00289 3.14001 -3.13830 0.00386 -0.00162 3.13867 -0.00089 3.14011 3.14002 -0.00216 2.78218 0.65856 -1.32999 -1.33514 2.82442 0.83588 0.77489 -1.34873 2.94591 -0.56216 -2.60737 1.45627 -2.71129 1.52669 -0.69286 1.41391 -0.63129 -2.85084 -1.09060 0.99365 3.08487 0.95398 3.03824 -1.15373 3.10947 -1.08946 1.00176 -2.63779 1.55732 -0.55531 -0.53522 -2.62329 1.54726 1.47288 -0.61519 -2.72782 1.03866 -1.11553 3.07542 3.07663 0.92244 -1.16979 -0.97193 -3.12613 1.06482 -0.00154 -3.13961 3.13465 -0.00342 -3.13871 0.00347 -0.00157 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.004728 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 19 11 12 10 29 14 31 12 15 16 16 17 15 19 18 19 18 33 34 10 11 13 20 12 21 14 22 23 24 25 26 27 28 17 30 18 32 1.5193 1.4585 1.4405 1.0215 1.4641 0.9919 1.4814 1.3965 1.4053 1.3479 1.4069 1.3711 1.3688 1.3784 1.3631 1.3657 1.0182 1.0182 1.543 1.5439 1.5371 1.1092 1.5597 1.1149 1.5289 1.1082 1.1088 1.1065 1.1034 1.1049 1.111 1.1034 1.4201 1.0858 1.4263 1.0934 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 14 12 12 15 16 15 18 18 18 33 10 10 10 11 11 13 2 2 2 9 9 12 1 1 1 9 9 14 1 1 1 4 4 10 9 9 9 24 24 25 3 3 3 11 11 27 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 1 2 3 4 4 4 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 12 29 31 15 16 16 17 19 19 33 34 34 11 13 20 13 20 20 9 12 21 12 21 21 9 14 22 14 22 22 4 10 23 10 23 23 24 25 26 25 26 26 11 27 28 27 28 28 6 17 17 5 30 30 15 18 18 8 17 17 7 32 32 108.2495 105.7368 107.2803 124.79 128.5457 106.4798 104.0674 112.236 118.7216 119.0932 119.8598 121.047 102.4841 113.2493 106.9398 114.685 109.3806 109.6478 111.7676 113.4897 111.8844 102.1566 109.2825 107.7447 105.4598 106.2015 106.7781 115.9597 111.7601 110.0202 109.0249 107.0384 109.98 112.3646 108.693 109.7184 111.0952 109.5551 111.7384 108.1417 108.0616 108.1321 111.5489 111.2749 105.3828 109.2227 110.2052 109.1327 128.7111 105.3911 125.8969 113.01 121.2307 125.7492 111.0494 132.446 116.5043 118.7717 118.9435 122.2847 127.6967 116.2847 116.0185 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 29 29 29 31 31 31 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 33 33 34 34 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 11 11 11 20 20 20 2 2 2 9 9 9 21 21 21 1 1 1 9 9 9 22 22 22 4 4 6 6 5 5 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 17 17 17 11 11 11 12 12 12 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 9 14 22 4 10 23 9 12 21 11 27 28 1 10 23 1 10 23 6 17 6 17 5 30 5 30 4 30 15 18 4 17 7 32 8 17 6 32 7 17 7 17 2 12 21 2 12 21 2 12 21 1 14 22 1 14 22 1 14 22 24 25 26 24 25 26 24 25 26 1 4 23 1 4 23 1 4 23 3 27 28 3 27 28 3 27 28 5 18 5 18 7 8 7 13.6113 137.2059 -105.4093 132.4371 10.6588 -108.4788 -179.2498 -64.3657 57.8218 -55.9952 66.2561 -175.5846 -166.9501 -48.4588 73.167 18.669 137.1603 -101.2138 4.6906 -175.6317 -179.89 -0.2123 175.6522 -5.4395 0.4625 179.3708 -0.495 -179.3448 0.3475 -179.8956 179.9379 0.3214 -0.1797 179.8874 -179.8155 0.2393 -0.0927 179.8404 -0.0378 179.9054 179.912 -0.1448 159.3783 37.7067 -76.2258 -76.5198 161.8086 47.8761 44.3712 -77.3004 168.7672 -32.2615 -149.4313 83.3887 -155.4036 87.4267 -39.7534 80.9566 -36.2131 -163.3931 -62.5148 56.904 176.7169 54.6405 174.0592 -66.1278 178.1376 -62.4437 57.3692 -151.0473 89.2983 -31.7408 -30.5668 -150.2213 88.7396 84.4957 -35.1587 -156.1979 59.5034 -63.921 176.1982 176.2597 52.8353 -67.0455 -55.6983 -179.1227 60.9965 -0.0806 -179.8801 179.609 -0.1905 -179.8568 0.2001 -0.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14939999999984 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2.746389 2.173893 4.919048 4.252457 5.758510 7.028054 6.744929 3.100624 2.784662 0.000000 2.112279 2.603699 4.671050 2.115883 4.223283 3.299913 5.447990 6.452186 2.897835 2.197509 3.077607 1.108815 4.371008 3.928035 2.942221 3.180883 4.087824 5.251803 4.602777 2.798087 3.068301 3.897179 0.000000 4.013723 3.664400 4.908768 4.935408 6.782606 5.504214 7.564770 8.742174 2.193518 2.863412 2.831063 4.084612 1.106522 3.852149 5.522907 5.831517 6.609219 7.577623 6.614314 3.105049 2.571571 2.538427 4.853942 0.000000 4.555889 2.877643 5.734920 5.294985 7.407435 5.309629 7.571278 9.130775 2.171549 2.794483 3.529800 4.237919 1.103387 4.395718 5.691761 6.469533 6.987280 7.843830 6.404904 2.522522 2.988136 3.766019 4.659308 1.789460 0.000000 4.335603 4.127169 4.567460 5.806059 7.874540 6.496213 8.780951 10.045887 2.200405 3.535418 2.927486 4.597110 1.104942 3.277163 6.557118 6.755513 7.762478 8.820194 7.715017 2.523434 3.778300 3.096259 5.066502 1.789811 1.788071 0.000000 2.694352 4.783600 2.134995 4.942837 6.851026 6.595092 8.831647 9.615903 2.806382 3.913835 2.165731 3.611058 3.826029 1.110970 6.158024 5.513810 7.177253 8.503918 7.962471 2.460799 4.657479 3.088750 3.631002 4.476270 4.607317 3.660774 0.000000 3.415180 5.358636 2.053837 5.681829 7.507700 7.289637 9.496107 10.258350 2.926585 4.320474 2.172693 4.454575 3.258654 1.103437 6.868623 6.200253 7.856944 9.167948 8.633262 3.043167 4.735092 2.520391 4.841433 3.659800 4.240547 2.767974 1.804276 0.000000 4.053936 1.021513 6.665265 3.010912 4.919079 1.795672 4.182569 6.005708 3.328823 1.979082 4.357510 2.695910 4.052457 5.632519 2.655720 4.394629 4.038012 4.641138 2.918270 3.524902 2.346035 4.817469 2.785792 4.362218 3.748493 5.059571 5.564944 6.201930 0.000000 2.614109 5.268850 4.522684 2.176328 2.169377 4.579016 5.605056 5.275793 4.833701 4.184955 3.940348 2.902272 6.062097 4.776729 3.276088 1.085829 3.232133 4.621616 5.519900 5.354799 4.150576 3.971848 3.479808 5.946945 6.732554 6.730622 5.097789 5.749618 5.149288 0.000000 2.417972 5.913815 0.991950 4.604163 5.827553 6.878408 8.699991 8.882344 4.047595 4.676988 2.607050 3.846380 5.113729 1.997585 5.996294 4.527814 6.593837 8.016440 8.160435 4.255482 5.046930 2.916141 4.200182 5.296011 6.081396 5.149844 2.419273 2.871749 6.424162 3.719024 0.000000 6.562498 4.119510 9.373191 4.557500 5.202026 2.096348 2.088412 4.448727 6.349572 4.865227 7.168608 5.162311 6.917760 8.542640 3.268960 5.493870 3.817370 3.328429 1.093447 6.640319 4.727893 7.411594 5.233791 6.948514 6.513493 7.989501 8.531005 9.181856 3.121116 6.543206 8.966631 0.000000 7.934308 7.499066 10.554021 5.585900 4.122261 4.785129 2.544202 1.018169 8.929661 7.451532 8.998909 6.979892 9.747845 10.328162 4.482890 5.353781 3.356887 2.062493 3.900256 9.462831 7.028435 8.946927 7.276026 9.466846 9.780625 10.803509 10.526520 11.164620 6.572648 6.288856 9.874009 4.557060 0.000000 6.961847 7.354459 9.374958 4.786784 2.819158 4.840944 3.287059 1.018163 8.350109 6.996446 8.130593 6.262822 9.287974 9.356469 4.051218 4.159812 2.654090 2.070326 4.424012 8.925456 6.584438 8.028893 6.641254 8.980273 9.516695 10.274757 9.613491 10.240866 6.560442 4.936414 8.634859 5.349803 1.772744 0.000000 0.7894300 0.2138651 0.1754029 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9242 LenP2D= 30108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.49D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -926.125530729931 -926.120628037334 0.004902692597 -926.355011363207 -0.234383325873 -926.363614560004 -0.008603196796 -926.407700153002 -0.044085592999 -926.411266003494 -0.003565850492 -926.411706850553 -0.000440847059 -926.411747546154 -0.000040695601 -926.411752889952 -0.000005343797 -926.411684273177 0.000068616775 -926.411684535555 -0.000000262378 -926.411684601811 -0.000000066256 -926.411684852876 -0.000000251065 -926.411684861621 -0.000000008745 -926.411684862238 -0.000000000617 -926.411684862331 -0.000000000093 -926.411684862358 -0.000000000027 -926.411684862362 -0.000000000004 -926.411684862 18 9.226496511719e+02 -5.118143654942e+03 1.791868356065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58297621e-01 7.68076506e-02 -7.73972863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 7 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 -0.001596275 0.005546205 0.021263093 -0.006140318 -0.031249895 0.009010476 -0.006145885 0.026427045 0.006544193 0.013059243 0.003782851 -0.006905076 0.005437302 0.005794031 -0.006191518 -0.013243358 -0.002171278 -0.001197053 0.000246116 0.001502766 -0.002860083 -0.004975842 -0.001250255 0.000996681 -0.000977400 0.000508837 -0.002714577 0.007418483 0.001830383 -0.001645008 -0.007769408 -0.002995495 0.003108246 0.014604661 -0.000004301 -0.004367008 -0.006745367 0.001076749 -0.010342591 -0.008694244 0.000885666 -0.010726769 0.015448550 0.003122788 -0.003244610 0.002017654 -0.011817192 0.019091749 -0.011156472 -0.006399562 0.007616862 0.001761099 -0.002891912 0.005350748 0.003013042 0.002141430 -0.001885200 0.006914213 0.002812889 -0.001034809 -0.001229671 0.008566371 0.004559409 -0.008796282 -0.002098682 -0.002084872 0.002948336 0.000690439 -0.015907711 -0.003043266 -0.000463876 -0.001457441 0.000148577 -0.003898905 -0.001909611 -0.003046763 0.003406581 -0.000738269 0.002043763 -0.008245228 -0.002478236 0.003456542 -0.004159350 -0.000581288 -0.003278041 0.002467417 0.005208066 0.005650834 0.002087984 0.000163205 0.003644709 0.001649941 0.002446205 -0.003532011 0.002118926 -0.005459058 0.008180997 -0.001138721 0.005415135 -0.005623517 0.002365356 -0.007043279 0.031249895 0.007463140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.446171769763 -926.446187138150 -0.000015368387 -926.446187056997 0.000000081153 -926.446187288324 -0.000000231328 -926.446187302261 -0.000000013936 -926.446187304015 -0.000000001755 -926.446187304366 -0.000000000350 -926.446187304347 0.000000000018 -926.446187304384 -0.000000000037 -926.446187304 9 9.223292604440e+02 -5.115805526675e+03 1.790911322120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793748 -18.760680 -18.743049 -14.081313 -14.038956 -14.027553 -14.016775 -14.011848 -10.010751 -10.010689 -9.992866 -9.981512 -9.979860 -9.966987 -9.964701 -9.952595 -9.951537 -9.924090 -9.896945 -0.985517 -0.960019 -0.928519 -0.921418 -0.917220 -0.877746 -0.836331 -0.808345 -0.746517 -0.717831 -0.701336 -0.651328 -0.629790 -0.615926 -0.606382 -0.571583 -0.548307 -0.539453 -0.523231 -0.504577 -0.486872 -0.477523 -0.470650 -0.462797 -0.446872 -0.436552 -0.424085 -0.414892 -0.410258 -0.403703 -0.396162 -0.382053 -0.377483 -0.369193 -0.360907 -0.349126 -0.337533 -0.329392 -0.321561 -0.301504 -0.296087 -0.279657 -0.269818 -0.265512 -0.254549 -0.244154 -0.241688 -0.222892 -0.220237 -0.213384 -0.213042 -0.077271 -0.053167 -0.023124 0.007285 0.048576 0.056222 0.064357 0.077482 0.083221 0.089073 0.092527 0.097551 0.100033 0.104399 0.118926 0.121768 0.125544 0.127746 0.128524 0.151165 0.153615 0.158333 0.159916 0.170951 0.178059 0.183740 0.188517 0.196192 0.205503 0.208281 0.214012 0.225772 0.231946 0.232982 0.240360 0.249379 0.254689 0.256154 0.267098 0.279291 0.282167 0.286869 0.291700 0.300159 0.305178 0.306782 0.318970 0.328801 0.334773 0.346849 0.359785 0.363221 0.369936 0.376051 0.390097 0.392905 0.397840 0.409156 0.410671 0.419724 0.428205 0.439655 0.446058 0.459232 0.469410 0.473039 0.484399 0.489416 0.505928 0.525112 0.535153 0.543590 0.564238 0.571844 0.577961 0.598528 0.610537 0.625535 0.631503 0.656796 0.665277 0.678061 0.703826 0.731859 0.744250 0.749025 0.771975 0.787685 0.804967 0.812210 0.812562 0.839146 0.844187 0.878135 0.883216 0.911556 0.914747 0.923474 0.935930 0.952981 0.969806 0.980208 0.990647 1.016015 1.020792 1.038505 1.042548 1.066464 1.088433 1.092786 1.106781 1.110520 1.116883 1.144383 1.155377 1.175412 1.191599 1.220648 1.231385 1.257479 1.273007 1.322559 1.345004 1.386617 1.439727 1.460029 1.477620 1.551297 1.655258 1.759788 1.812092 22.331898 22.434357 22.445427 22.488152 22.509807 22.555656 22.566228 22.590563 22.640158 22.669597 22.696748 31.435467 31.470381 31.506746 31.531177 31.550606 41.484794 41.548240 41.576412 29.117258 29.118895 29.117295 22.043864 22.045757 22.046008 22.047272 22.046254 15.956540 15.959159 15.952918 15.955496 15.956352 15.958499 15.958304 15.958620 15.950983 15.956529 15.956723 2.033000 2.070884 2.516354 2.309904 2.098163 1.967739 2.091768 2.141141 1.605571 1.871482 1.806573 1.667283 1.654609 1.684129 1.692039 1.657242 1.618465 1.341771 1.473376 1.571085 1.530403 1.528961 1.562320 1.489421 1.671329 1.213603 1.585571 1.637942 1.292675 1.330853 1.481056 1.412410 1.504814 1.355581 1.406462 1.427365 1.360278 1.492813 1.451565 1.637187 1.978948 2.093619 1.863871 1.899984 1.695246 1.958415 2.136320 2.106872 2.167188 2.163916 1.752336 1.778719 1.887544 1.954741 2.101931 1.616283 1.870252 1.578481 1.550239 2.046215 1.447550 1.397149 1.409552 1.507421 1.703032 1.450602 1.572847 1.572372 1.788386 1.504111 1.975921 1.465031 1.633397 1.262165 1.804113 1.799824 1.804057 1.596618 1.501368 2.004379 1.606806 1.764161 1.613804 1.593033 1.599668 1.671232 1.585394 1.477761 1.570745 1.414857 1.519597 1.538734 1.746141 1.606540 2.061684 1.657859 1.678212 1.685430 2.217333 2.149649 1.973500 1.765897 1.840451 2.223072 2.297487 2.381717 1.965567 1.948384 2.107010 1.980584 2.078331 2.270308 2.466819 2.320858 1.911746 2.178000 2.133302 2.260546 2.331561 2.131906 2.469104 2.100002 2.961963 2.122161 2.477887 2.675794 2.289233 2.453902 2.139772 2.432155 2.352559 2.082938 2.174395 2.172064 2.349822 2.654934 2.307288 2.706260 2.663781 2.808377 2.721136 2.637957 2.678340 2.802063 2.880291 2.700005 2.881283 2.708789 2.603182 2.967715 3.012673 2.965919 2.835394 2.868700 2.810821 2.850918 2.789615 2.797668 2.895433 2.636198 2.804776 2.704492 2.837640 2.646386 2.811565 2.760708 2.838349 2.799579 2.931838 2.999980 3.080953 3.051608 3.102714 3.434205 3.670937 3.822301 4.073958 3.637889 3.959836 4.637519 5.078583 5.311730 57.407411 57.411748 57.402278 57.398331 57.410332 57.401194 57.403584 57.387483 57.392235 57.378693 57.395463 80.071432 80.072805 80.071130 80.070000 80.069456 105.851505 105.843753 105.843854 9.223292604440D+02 PT17662.700S 2018-03-25T14:14:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N N 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 -0.239628 -0.413007 -0.421067 -0.173975 -0.075488 -0.042051 -0.066057 -0.606166 -0.187061 -0.131194 -0.033637 -0.194846 -0.742922 -0.392835 0.158982 -0.172291 -0.104556 0.158284 -0.359508 0.261385 0.269944 0.249918 0.297962 0.208387 0.240117 0.237165 0.211990 0.215698 0.340529 0.239999 0.353143 0.239872 0.332635 0.340279 0.00000 -14.02755 -14.01677 -14.01185 -10.01075 -10.01069 -9.99287 -9.98151 -9.97986 -9.96699 -9.96470 -9.95259 -9.95154 -9.92409 -9.89694 -0.98552 -0.96002 -0.92852 -0.92142 -0.91722 -0.87775 -0.83633 -0.80834 -0.74652 -0.71783 -0.70134 -0.65133 -0.62979 -0.61593 -0.60638 -0.57158 -0.54831 -0.53945 -0.52323 -0.50458 -0.48687 -0.47752 -0.47065 -0.46280 -0.44687 -0.43655 -0.42409 -0.41489 -0.41026 -0.40370 -0.39616 -0.38205 -0.37748 -0.36919 -0.36091 -0.34913 -0.33753 -0.32939 -0.32156 -0.30150 -0.29609 -0.27966 -0.26982 -0.26551 -0.25455 -0.24415 -0.24169 -0.22289 -0.22024 -0.21338 -0.21304 -0.07727 -0.05317 -0.02312 0.00728 0.04858 0.05622 0.06436 0.07748 0.08322 0.08907 0.09253 0.09755 0.10003 0.10440 0.11893 0.12177 0.12554 0.12775 0.12852 0.15117 0.15362 0.15833 0.15992 0.17095 0.17806 0.18374 0.18852 0.19619 0.20550 0.20828 0.21401 0.22577 0.23195 0.23298 0.24036 0.24938 0.25469 0.25615 0.26710 0.27929 0.28217 0.28687 0.29170 0.30016 0.30518 0.30678 0.31897 0.32880 0.33477 0.34685 0.35978 0.36322 0.36994 0.37605 0.39010 0.39291 0.39784 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85934 0.94150 0.93265 1.00910 1.11658 1.28062 0.26246 0.37570 0.40974 1.13231 0.85947 0.94087 0.91470 1.09788 1.11244 1.24038 0.29056 0.38466 0.46252 1.13236 0.85948 0.94810 0.90579 1.14649 0.98430 1.30390 0.37742 0.27374 0.50498 1.15923 0.83092 0.83324 0.70352 0.98896 0.98949 1.10578 0.11120 0.09256 0.37590 1.15984 0.83025 0.88829 0.78203 0.95879 1.03406 0.90601 0.02561 0.20417 0.29571 1.15965 0.83045 0.87021 0.76554 1.04078 0.97363 0.94324 0.17589 0.07896 0.33228 1.15971 0.83040 0.88400 0.72831 1.10106 0.94083 0.89928 0.23427 0.00293 0.28127 1.15906 0.83134 0.82177 0.74008 0.98337 1.00653 1.16548 0.20512 0.20661 0.48572 1.17429 0.81405 0.72331 0.58392 0.86046 0.85461 0.91913 0.04812 0.00500 0.14173 1.17442 0.81403 0.73850 0.56616 0.89039 0.77733 0.88857 0.09057 0.06092 0.14172 1.17452 0.81395 0.74860 0.57021 0.76443 0.85034 0.91161 0.02191 0.07864 0.14728 1.17449 0.81399 0.75185 0.57238 0.72451 0.83707 0.95745 0.02141 0.05107 0.15371 1.17423 0.81432 0.72406 0.70622 0.91230 0.90928 0.89204 0.21261 0.20833 0.18353 1.17440 0.81418 0.74566 0.60221 0.92756 0.72353 0.94135 0.15241 0.06146 0.19666 1.17426 0.81408 0.76584 0.25414 0.86144 0.89001 0.84927 -0.00223 -0.03239 0.19454 1.17443 0.81417 0.78182 0.44316 0.89837 0.85574 0.80447 0.10932 0.12453 0.19505 1.17420 0.81399 0.75224 0.38461 0.91812 0.85316 0.87485 -0.01090 0.10428 0.23821 1.17442 0.81407 0.77923 0.24688 0.89240 0.87797 0.77677 0.10962 0.00081 0.15584 1.17446 0.81421 0.78219 0.46500 0.83525 0.95603 0.76522 0.18939 0.15147 0.20270 0.51143 0.24027 0.51306 0.27617 0.51442 0.24653 0.51156 0.22928 0.50963 0.28230 0.50700 0.23578 0.51074 0.27134 0.51213 0.29064 0.51421 0.26467 0.44954 0.16246 0.50826 0.20292 0.48439 0.16412 0.51500 0.23330 0.48588 0.17667 0.48571 0.16513 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N N 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 -0.320076 -0.435792 -0.436573 -0.190788 -0.084742 -0.170618 -0.062057 -0.605078 -0.124621 -0.142610 -0.081487 -0.057933 -0.736915 -0.339428 0.231031 -0.201064 -0.102766 0.171976 -0.335927 0.248300 0.210764 0.239053 0.259157 0.208076 0.257226 0.217923 0.197230 0.221123 0.388000 0.288816 0.351497 0.251694 0.337449 0.349161 0.00000 6.89250136e-01 1.20356238e-01 -2.46238951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7519 0.3059 -0.6259 1.8853 -104.1775 -122.0292 -111.4163 13.3265 -4.2909 3.9283 8.3635 -9.4882 1.1247 13.3265 -4.2909 3.9283 209.3239 -1.7064 16.5223 60.3676 -27.3404 -17.1171 20.4860 2.2858 5.5037 -21.5572 -5540.2474 -1555.2648 -298.8749 756.5694 -135.3956 93.1527 61.3006 100.2871 44.4198 -1441.3751 -1024.2219 -326.8869 -2.3327 27.9689 36.0168 0 -926.4461873 4.365E-9 3.054E-5 6.2180697,-7.0542685,0.8361989,9.9079243,-3.1901457,2.920572 C01 [X(C11H15N5O3)] 0.6892501 0.1203562 -0.246239 @ 0.000019254 -0.000054677 -0.000034413 -0.000133602 -0.000014650 0.000025638 0.000034662 0.000000576 -0.000003977 0.000048071 -0.000038243 0.000065896 -0.000063572 -0.000008523 -0.000005418 0.000040133 -0.000009300 0.000022771 -0.000025238 0.000004973 -0.000018576 -0.000034065 -0.000026221 -0.000005665 -0.000032563 -0.000035251 0.000028563 0.000056960 0.000072451 -0.000019330 0.000024428 0.000052528 0.000025610 -0.000090083 -0.000007563 -0.000028301 0.000013204 0.000013188 0.000021590 -0.000025018 0.000009684 -0.000034426 -0.000009618 0.000002108 -0.000030803 0.000009724 0.000009210 -0.000017168 0.000006226 0.000001556 -0.000015928 0.000024897 -0.000028885 0.000051541 0.000001975 0.000012928 0.000018687 -0.000005631 0.000005988 -0.000003297 -0.000015773 -0.000013697 0.000004939 -0.000006721 -0.000010036 0.000003391 0.000014569 0.000024682 0.000005514 -0.000002922 -0.000001269 -0.000015025 -0.000004394 -0.000007679 -0.000002112 -0.000009034 0.000008187 0.000001171 0.000007654 -0.000013171 0.000010797 0.000003334 0.000002477 0.000006794 0.000117513 0.000020333 -0.000029154 0.000018969 0.000004939 0.000002449 -0.000007041 0.000020919 -0.000005081 -0.000005017 -0.000000273 -0.000014163 0.000013764 -0.000003090 -0.000005912 0.000014957 0.000005804 -0.000006601 250.14939999999984 AuxInfo=1/0/N:13,14,19,16,9,11,17,10,18,15,12,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:34OOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s9;s1s4s10;s9;s3s11;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278403 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14939999999984 0 1 AuxInfo=1/0/N:13,14,19,16,9,11,17,10,18,15,12,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:34OOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s9;s1s4s10;s9;s3s11;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11204.inp" -scrdir="/scratch/" chk=000278403-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 000278403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 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| 0.000177 0.000054 0.022619 0.007054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.572900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.1187057969 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14939999999984 AuxInfo=1/0/N:13,14,19,16,9,11,17,10,18,15,12,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:34OOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s9;s1s4s10;s9;s3s11;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670642 0.000000 2.858261 6.036334 0.000000 2.393805 3.294622 5.186943 0.000000 4.201329 5.438119 6.571948 2.296281 0.000000 4.484887 2.742740 7.316909 2.495042 3.650184 0.000000 6.449645 5.165824 9.258790 4.102493 3.781091 2.452243 0.000000 6.998937 6.875522 9.577043 4.685356 3.107419 4.230081 2.361600 0.000000 2.437776 2.470751 3.882721 3.705889 5.888422 4.604876 6.941314 8.133201 0.000000 2.427498 1.440514 4.800668 2.526950 4.735033 3.069131 5.402290 6.694802 1.543031 0.000000 1.519342 3.694566 2.474994 3.551517 5.451821 5.210074 7.343249 8.103837 1.543945 2.407218 0.000000 1.458462 2.509719 4.270792 1.481412 3.728490 3.104130 5.226657 6.117503 2.413945 1.559675 2.413164 0.000000 3.811443 3.179195 4.715946 4.921413 6.990555 5.444524 7.700758 9.015706 1.537134 2.572201 2.593997 3.814764 0.000000 2.437690 4.877808 1.464095 4.788387 6.584334 6.569672 8.729079 9.401953 2.605388 3.769855 1.528934 3.582111 3.438020 0.000000 3.725578 3.340142 6.548223 1.396508 2.330509 1.371128 2.727831 3.696377 4.528770 3.073798 4.713944 2.550610 5.556093 6.042544 0.000000 2.874215 4.688852 5.261059 1.405347 1.347943 3.589018 4.522737 4.357451 4.750401 3.784105 4.183475 2.600808 5.950316 5.252306 2.244709 0.000000 4.580667 4.754085 7.250744 2.240419 1.406943 2.485926 2.416009 2.445403 5.765083 4.380112 5.703104 3.678820 6.775234 6.986646 1.420061 2.172180 0.000000 5.951359 5.519917 8.657076 3.573555 2.592741 2.865279 1.378409 1.365661 6.891623 5.415243 6.998684 4.931316 7.778099 8.333158 2.420437 3.583873 1.426264 0.000000 5.794000 3.928709 8.630473 3.631135 4.109483 1.368759 1.363145 3.600609 5.922105 4.385427 6.539841 4.444778 6.637504 7.923582 2.274621 4.454354 2.724225 2.358828 0.000000 2.850650 2.578420 4.094507 4.190322 6.452266 4.962710 7.384126 8.679744 1.109225 2.146792 2.179624 2.748793 2.177096 2.706778 4.993732 5.287210 6.292696 7.404082 6.289835 0.000000 2.863928 2.124941 5.152308 2.587055 4.478114 3.027780 5.096836 6.289709 2.181783 1.114912 2.768440 2.176135 2.729183 4.274195 2.958304 3.684039 4.104336 5.069355 4.201027 3.068628 0.000000 2.123325 4.250501 2.706234 3.812455 5.429779 5.495554 7.444060 8.052324 2.209163 2.865023 1.108177 3.016067 2.746388 2.173893 4.919048 4.252457 5.758511 7.028054 6.744929 3.100624 2.784662 0.000000 2.112280 2.603699 4.671050 2.115883 4.223283 3.299913 5.447990 6.452187 2.897835 2.197509 3.077608 1.108815 4.371008 3.928036 2.942220 3.180883 4.087824 5.251803 4.602776 2.798087 3.068301 3.897180 0.000000 4.013722 3.664400 4.908768 4.935408 6.782606 5.504214 7.564770 8.742174 2.193518 2.863412 2.831063 4.084612 1.106522 3.852149 5.522906 5.831517 6.609219 7.577623 6.614314 3.105049 2.571571 2.538427 4.853942 0.000000 4.555888 2.877643 5.734920 5.294985 7.407435 5.309629 7.571278 9.130775 2.171549 2.794483 3.529800 4.237918 1.103387 4.395718 5.691760 6.469533 6.987279 7.843830 6.404904 2.522522 2.988136 3.766018 4.659307 1.789460 0.000000 4.335603 4.127170 4.567459 5.806059 7.874540 6.496214 8.780951 10.045887 2.200406 3.535418 2.927486 4.597111 1.104942 3.277163 6.557118 6.755513 7.762479 8.820194 7.715017 2.523434 3.778300 3.096259 5.066503 1.789811 1.788071 0.000000 2.694351 4.783600 2.134995 4.942837 6.851026 6.595092 8.831647 9.615903 2.806382 3.913835 2.165732 3.611058 3.826028 1.110971 6.158023 5.513810 7.177253 8.503918 7.962470 2.460798 4.657478 3.088749 3.631002 4.476270 4.607316 3.660774 0.000000 3.415179 5.358637 2.053836 5.681829 7.507700 7.289638 9.496108 10.258351 2.926586 4.320474 2.172693 4.454576 3.258654 1.103437 6.868623 6.200253 7.856944 9.167947 8.633262 3.043167 4.735092 2.520391 4.841433 3.659800 4.240547 2.767974 1.804277 0.000000 4.053935 1.021513 6.665265 3.010912 4.919079 1.795672 4.182569 6.005708 3.328823 1.979082 4.357510 2.695909 4.052457 5.632519 2.655720 4.394629 4.038011 4.641138 2.918270 3.524903 2.346036 4.817470 2.785791 4.362218 3.748493 5.059572 5.564943 6.201930 0.000000 2.614110 5.268851 4.522684 2.176328 2.169377 4.579017 5.605056 5.275794 4.833701 4.184955 3.940348 2.902273 6.062096 4.776728 3.276089 1.085829 3.232133 4.621616 5.519900 5.354799 4.150576 3.971848 3.479808 5.946945 6.732554 6.730622 5.097789 5.749617 5.149288 0.000000 2.417972 5.913815 0.991950 4.604163 5.827553 6.878408 8.699990 8.882344 4.047595 4.676987 2.607050 3.846381 5.113729 1.997585 5.996294 4.527813 6.593836 8.016439 8.160434 4.255481 5.046929 2.916141 4.200182 5.296011 6.081395 5.149844 2.419273 2.871749 6.424161 3.719024 0.000000 6.562498 4.119509 9.373191 4.557499 5.202026 2.096347 2.088412 4.448727 6.349571 4.865227 7.168607 5.162310 6.917759 8.542640 3.268959 5.493870 3.817370 3.328429 1.093447 6.640319 4.727893 7.411594 5.233790 6.948513 6.513493 7.989500 8.531004 9.181856 3.121115 6.543206 8.966630 0.000000 7.934309 7.499067 10.554021 5.585901 4.122262 4.785129 2.544202 1.018169 8.929661 7.451532 8.998910 6.979892 9.747846 10.328162 4.482891 5.353782 3.356888 2.062494 3.900256 9.462832 7.028435 8.946927 7.276026 9.466847 9.780625 10.803509 10.526521 11.164621 6.572648 6.288856 9.874009 4.557060 0.000000 6.961848 7.354460 9.374959 4.786784 2.819159 4.840945 3.287060 1.018163 8.350109 6.996446 8.130594 6.262822 9.287975 9.356469 4.051219 4.159812 2.654090 2.070327 4.424012 8.925457 6.584439 8.028894 6.641254 8.980273 9.516695 10.274757 9.613491 10.240866 6.560442 4.936415 8.634859 5.349804 1.772744 0.000000 C11H15N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14939999999984 AuxInfo=1/0/N:13,14,19,16,9,11,17,10,18,15,12,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:34OOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s9;s1s4s10;s9;s3s11;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7894299 0.2138651 0.1754029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9242 LenP2D= 30108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.49D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -926.174569973304 -926.161372766279 0.013197207025 -926.386049646678 -0.224676880400 -926.371977358441 0.014072288237 -926.438958290762 -0.066980932321 -926.445712378903 -0.006754088141 -926.446039027069 -0.000326648166 -926.446112157289 -0.000073130220 -926.446121536371 -0.000009379082 -926.446138423167 -0.000016886796 -926.446138454993 -0.000000031826 -926.446138694354 -0.000000239361 -926.446138787130 -0.000000092776 -926.446138796892 -0.000000009763 -926.446138797756 -0.000000000864 -926.446138797952 -0.000000000196 -926.446138797930 0.000000000022 -926.446138798 17 9.223293699033e+02 -5.115805570738e+03 1.790911356239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.98D+02 1.38D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.78D+02 2.84D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 6.97D-01 7.32D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.50D-04 1.61D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.94D-08 2.14D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 8.42D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.41D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.922 -0.876 165.905 6.600 -7.355 95.361 385.217 -3.394 330.950 27.452 -30.588 163.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2529.600S 2018-03-25T14:25:27.000+02:00 -18.79375 -18.76068 -18.74305 -14.08132 -14.03895 -14.02755 -14.01678 -14.01184 -10.01075 -10.01069 -9.99287 -9.98152 -9.97986 -9.96699 -9.96470 -9.95259 -9.95153 -9.92409 -9.89694 -0.98552 -0.96002 -0.92852 -0.92142 -0.91722 -0.87775 -0.83633 -0.80835 -0.74651 -0.71783 -0.70133 -0.65132 -0.62979 -0.61593 -0.60638 -0.57158 -0.54831 -0.53945 -0.52323 -0.50458 -0.48687 -0.47752 -0.47065 -0.46280 -0.44687 -0.43655 -0.42409 -0.41489 -0.41026 -0.40370 -0.39616 -0.38205 -0.37748 -0.36919 -0.36090 -0.34912 -0.33754 -0.32939 -0.32156 -0.30150 -0.29609 -0.27965 -0.26982 -0.26551 -0.25455 -0.24415 -0.24169 -0.22289 -0.22024 -0.21338 -0.21304 -0.07727 -0.05316 -0.02313 0.00729 0.04858 0.05623 0.06436 0.07748 0.08322 0.08907 0.09252 0.09755 0.10003 0.10439 0.11894 0.12177 0.12556 0.12774 0.12852 0.15116 0.15361 0.15833 0.15991 0.17097 0.17807 0.18374 0.18852 0.19621 0.20550 0.20829 0.21401 0.22575 0.23198 0.23300 0.24037 0.24939 0.25472 0.25616 0.26709 0.27930 0.28217 0.28686 0.29170 0.30016 0.30517 0.30679 0.31896 0.32879 0.33478 0.34688 0.35977 0.36320 0.36994 0.37606 0.39010 0.39292 0.39782 0.40914 0.41068 0.41974 0.42818 0.43964 0.44605 0.45922 0.46940 0.47302 0.48440 0.48941 0.50594 0.52511 0.53516 0.54358 0.56425 0.57184 0.57795 0.59852 0.61052 0.62555 0.63150 0.65679 0.66528 0.67808 0.70381 0.73187 0.74426 0.74900 0.77198 0.78770 0.80498 0.81221 0.81257 0.83914 0.84419 0.87813 0.88322 0.91156 0.91475 0.92348 0.93594 0.95298 0.96982 0.98022 0.99065 1.01601 1.02079 1.03851 1.04256 1.06647 1.08844 1.09281 1.10678 1.11054 1.11690 1.14441 1.15538 1.17544 1.19160 1.22067 1.23140 1.25748 1.27300 1.32255 1.34501 1.38659 1.43974 1.46001 1.47764 1.55133 1.65526 1.75980 1.81212 22.33190 22.43436 22.44543 22.48815 22.50981 22.55566 22.56623 22.59057 22.64016 22.66960 22.69675 31.43547 31.47038 31.50675 31.53118 31.55060 41.48480 41.54824 41.57641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N N 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 -0.320103 -0.435822 -0.436560 -0.190817 -0.084709 -0.170601 -0.062005 -0.605075 -0.124793 -0.142422 -0.081622 -0.057931 -0.736873 -0.339308 0.230936 -0.200980 -0.102698 0.171900 -0.335901 0.248351 0.210738 0.239105 0.259206 0.208075 0.257224 0.217929 0.197210 0.221096 0.387974 0.288701 0.351493 0.251673 0.337453 0.349156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N N C C C C C C C C C C C -0.320103 -0.047847 -0.085068 -0.190817 -0.084709 -0.170601 -0.062005 0.081534 0.123558 0.068316 0.157483 0.201275 -0.053645 0.078997 0.230936 0.087721 -0.102698 0.171900 -0.084228 0.00000 6.90395958e-01 -1.74602326e-01 2.07735194e-01 2.25921786e+02 -8.75528967e-01 1.65904532e+02 6.59980522e+00 -7.35478752e+00 9.53609387e+01 -12.3824 -10.4532 -5.5213 0.0006 0.0008 0.0008 30.6258 42.3483 62.6052 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 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 30.5914 42.3246 62.5872 78.0250 94.1420 120.4909 158.8768 173.3583 199.7688 214.6587 233.4125 237.6433 258.8673 284.5498 305.2323 321.0701 352.7730 414.2128 444.3313 468.3719 517.9540 520.3619 534.9781 550.8351 554.6348 555.5151 563.0259 610.6241 621.8953 642.8259 664.1597 709.3755 774.8699 791.8832 806.0581 840.2070 848.6014 866.8541 902.4963 921.4122 929.9769 959.9001 961.8258 986.9091 996.4881 1014.1649 1045.1523 1055.3371 1099.7356 1109.5890 1125.1412 1138.7839 1156.1285 1177.3506 1180.5406 1202.9787 1220.4242 1247.8668 1268.0111 1277.3518 1288.8179 1295.2680 1312.7806 1324.4157 1335.6435 1342.0103 1347.4819 1358.2728 1372.5076 1379.6524 1385.7453 1391.5841 1432.1337 1454.3959 1467.1214 1472.3552 1474.7169 1481.6926 1538.2523 1580.8610 1636.2536 2924.6221 2961.2237 2981.2801 2986.0076 2992.1504 3007.1345 3011.9285 3073.8455 3075.9943 3094.3742 3171.8793 3262.2610 3536.8991 3551.5369 3691.2177 6.5142 4.3926 5.4950 4.8784 5.6015 3.8269 3.5518 5.7654 2.7838 1.5126 2.5240 4.2015 4.5039 4.5064 5.2416 4.1249 5.2593 2.9486 1.2535 3.2699 6.7911 3.8019 1.2766 3.6776 1.3015 2.3270 3.8750 6.4039 6.4078 4.6549 9.4054 7.0739 3.8706 6.6470 3.9896 1.4582 1.1757 6.4637 1.8115 1.8281 1.4279 2.9025 2.5393 5.3032 2.8378 4.2932 4.1907 3.6428 2.4651 2.7601 2.6227 2.5177 2.7462 1.4282 1.4658 1.3673 2.6282 1.4668 1.8266 1.5203 2.3180 1.8157 1.4858 2.5604 1.5183 1.3836 1.4007 1.3329 1.9407 6.5358 1.3651 1.2187 3.0241 1.0866 1.3510 3.5788 1.0658 1.0612 8.4709 1.8263 2.8241 1.0827 1.0680 1.0372 1.0836 1.0852 1.0838 1.0697 1.0990 1.0967 1.0993 1.0925 1.0988 1.0444 1.0656 1.1056 0.0036 0.0046 0.0127 0.0175 0.0292 0.0327 0.0528 0.1021 0.0655 0.0411 0.0810 0.1398 0.1778 0.2150 0.2877 0.2505 0.3856 0.2981 0.1458 0.4226 1.0734 0.6065 0.2153 0.6574 0.2359 0.4231 0.7237 1.4068 1.4601 1.1333 2.4444 2.0973 1.3693 2.4558 1.5273 0.6065 0.4988 2.8617 0.8693 0.9144 0.7276 1.5757 1.3841 3.0433 1.6603 2.6017 2.6971 2.3904 1.7565 2.0021 1.9562 1.9237 2.1627 1.1664 1.2036 1.1658 2.3063 1.3458 1.7304 1.4615 2.2686 1.7948 1.5087 2.6461 1.5959 1.4682 1.4985 1.4489 2.1540 7.3297 1.5445 1.3905 3.6544 1.3542 1.7134 4.5710 1.3657 1.3726 11.8097 2.6891 4.4548 5.4561 5.5176 5.4314 5.6925 5.7242 5.7742 5.7176 6.1178 6.1139 6.2015 6.4762 6.8899 7.6979 7.9192 8.8757 0.1640 1.4589 1.5727 5.7561 0.3635 5.1817 5.3768 3.2123 0.7831 2.7583 2.6226 2.6174 5.3776 2.9396 3.3372 9.4151 8.2658 17.9719 170.8586 9.3834 2.1379 12.5124 241.3910 12.3067 1.4487 7.3794 9.9500 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