Gaussian 09 GINC-KIMIK2125 CBGUSER 000005081 EM64L-G09RevD.01 14-Apr-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 312.1988999999998 0 1 AuxInfo=1/0/N:24,19,23,21,17,18,11,16,20,13,12,10,14,15,22,9,6,7,8,5,4,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1,23.1/rA:38O1OO1NNN2N2N2N1C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s4;s5s10;s4;s12;s6s10;s1s5s13;s4s6;s12;s13;s5;s7s18;s17s20;s2s3s14;s2;s23;s11;s11;s16;s17;s18;s19;s19;s19;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12943.inp" -scrdir="/scratch/" chk=000005081.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 000005081 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 19 20 21 23 23 23 24 24 24 15 22 23 22 10 12 16 11 15 19 14 16 8 20 9 11 14 25 26 13 17 15 18 22 27 21 28 20 29 30 31 32 21 33 24 34 35 36 37 38 1.2328 1.382 1.4322 1.2451 1.3786 1.4169 1.378 1.4522 1.3952 1.4577 1.3662 1.3145 1.2504 1.3985 1.1414 1.4763 1.3769 1.0918 1.097 1.4105 1.4065 1.4948 1.4075 1.4322 1.0818 1.395 1.0869 1.3943 1.0891 1.0938 1.094 1.0928 1.389 1.0871 1.5138 1.0954 1.0955 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 10 10 12 11 11 15 14 8 4 4 11 5 5 5 10 10 25 4 4 13 12 12 15 6 6 10 1 1 5 4 4 6 12 12 21 13 13 20 5 5 5 30 30 31 7 7 18 17 17 20 2 2 3 2 2 2 24 24 34 23 23 23 36 36 37 2 4 4 4 5 5 5 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 12 16 16 15 19 19 16 20 11 14 14 10 25 26 25 26 26 13 17 17 15 18 18 10 22 22 5 13 13 6 27 27 21 28 28 20 29 29 30 31 32 31 32 32 18 21 21 20 33 33 3 14 14 24 34 35 34 35 35 36 37 38 37 38 38 117.2176 126.3487 105.8786 127.6722 123.0632 116.6703 120.2465 104.8087 112.8373 122.7518 105.4843 131.6721 107.9796 109.7136 108.476 113.8067 110.1818 106.5764 122.5712 117.9055 119.513 125.7071 118.7961 114.9067 111.1824 122.1091 126.6858 123.4206 116.8254 119.7499 112.5528 123.0546 124.3553 120.6586 121.8622 117.4303 121.0866 120.2979 118.6091 108.6837 108.8122 111.7413 109.676 108.9713 108.9371 120.059 120.0515 119.8841 120.0205 119.3695 120.6078 121.4498 114.2912 124.259 109.0105 109.359 109.3605 109.8276 109.8362 109.4312 110.958 110.5971 110.5983 108.8527 108.8579 106.863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 7 7 8 8 9 9 3 3 -1 -2 180.3367 estimate D2E/DX2|estimate D2E/DX2 180.0963 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 23 23 22 22 22 12 12 16 16 10 10 16 16 10 10 12 12 15 15 15 19 19 19 11 11 19 19 11 11 11 15 15 15 16 16 14 14 8 8 4 4 4 14 14 14 4 4 11 11 4 4 17 17 4 4 13 13 12 12 18 18 12 12 15 15 6 6 10 10 12 12 28 28 13 13 29 29 7 7 18 18 2 2 2 34 34 34 35 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 23 23 23 10 10 10 10 12 12 12 12 16 16 16 16 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 14 14 16 16 20 20 11 11 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 3 14 24 34 35 11 14 11 14 13 17 13 17 6 27 6 27 10 25 26 10 25 26 1 13 1 13 30 31 32 30 31 32 10 22 4 27 18 21 5 25 26 5 25 26 6 22 6 22 15 18 15 18 21 28 21 28 1 5 1 5 20 29 20 29 2 3 2 3 20 33 20 33 7 21 7 21 17 33 17 33 36 37 38 36 37 38 36 37 38 0.0124 179.9929 179.996 -59.9174 59.8978 -2.5492 -179.4366 174.0219 -2.8655 -29.221 149.6024 154.947 -26.2296 3.1097 -179.0248 179.6205 -2.514 -68.532 166.9211 50.865 113.0918 -11.4552 -127.5112 -175.5095 5.2565 2.8109 -176.4231 62.1398 -57.2461 -177.5743 -116.285 124.3291 4.0009 -0.0044 -178.3791 -1.9328 -179.7656 90.8544 -89.9938 65.786 -172.1546 -52.525 -118.231 3.8283 123.4579 1.8582 -179.8585 -174.6368 3.6465 -12.571 176.7119 168.6238 -2.0933 -176.7662 0.6242 2.0944 179.4848 -135.9328 43.3508 35.1006 -145.6158 0.5709 179.6378 -171.1255 7.9413 -1.8704 178.1095 -179.9806 -0.0007 -0.5197 178.9382 -178.0226 1.4352 -179.8442 1.0026 1.0736 -178.0797 179.8161 0.365 -1.0306 179.5184 179.9993 -59.0964 59.0876 60.2022 -178.8935 -60.7095 -60.1965 60.7077 178.8918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12276 LenP2D= 39013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.23D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00775 0.00868 0.00957 0.01170 0.01267 0.01360 0.01412 0.01592 0.01634 0.01770 0.01871 0.01928 0.01930 0.02065 0.02077 0.02081 0.02098 0.02175 0.02197 0.02255 0.02429 0.02488 0.03334 0.04450 0.04883 0.05150 0.05403 0.05507 0.05695 0.05814 0.06330 0.07388 0.07506 0.07710 0.09810 0.10777 0.10994 0.11162 0.13539 0.15349 0.15904 0.15958 0.15985 0.15997 0.16000 0.16006 0.16017 0.16044 0.16103 0.18411 0.20079 0.21181 0.22026 0.22423 0.23594 0.23957 0.24314 0.24542 0.24704 0.24892 0.24940 0.25003 0.25041 0.25054 0.25138 0.25312 0.26544 0.30797 0.31580 0.33334 0.33984 0.34040 0.34191 0.34240 0.34242 0.34360 0.34369 0.34444 0.34546 0.34633 0.34840 0.35010 0.35176 0.35191 0.35799 0.36211 0.37405 0.40188 0.40923 0.41050 0.41507 0.43058 0.43364 0.44458 0.44883 0.45580 0.45785 0.46480 0.47905 0.48539 0.49108 0.50116 0.61044 0.74719 0.84656 0.86882 1.27361 RFO step: Lambda=-1.48746847D-06. 1 2 3 0.00174772 0.00000213 0.00000000 0.00000149 0.00000062 0.00000062 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 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 2.40768 2.61584 2.82681 2.39228 2.64587 2.70778 2.66378 2.80560 2.61811 2.78928 2.66810 2.52744 2.39567 2.70166 2.23927 2.82906 2.65547 2.07851 2.09351 2.69866 2.68267 2.87912 2.67574 2.78521 2.05376 2.64740 2.06778 2.67055 2.07019 2.08972 2.08746 2.07913 2.67979 2.06622 2.88116 2.08865 2.08880 2.08888 2.08458 2.08464 2.02015 2.18823 1.86589 2.22864 2.13492 2.05610 2.09214 1.83974 2.11394 2.09084 1.84281 2.34919 1.93272 1.89683 1.91458 1.89137 1.93166 1.89581 2.13166 2.05746 2.09388 2.21683 2.06615 1.99466 1.92686 2.18346 2.17282 2.13348 2.07402 2.07521 1.94946 2.14105 2.19145 2.11244 2.08227 2.08823 2.11711 2.04637 2.11889 1.93164 1.92092 1.88876 1.89844 1.90301 1.92108 2.17078 2.02003 2.09237 2.08430 2.11624 2.08262 2.15087 1.97161 2.16071 1.85834 1.89132 1.89072 1.96757 1.96666 1.88652 1.91589 1.93461 1.93536 1.89367 1.89354 1.88971 3.32485 3.09782 0.00758 -3.13341 -3.13821 -1.01729 1.02547 0.05585 -3.11010 -3.11494 0.00230 -0.66984 2.49214 2.50706 -0.61415 0.00101 3.09205 3.11251 -0.07963 -1.20352 3.00400 0.93360 1.93128 -0.14437 -2.21477 -3.05077 0.05702 0.09775 -3.07765 1.15533 -0.94366 -3.04360 -1.99287 2.19132 0.09138 0.00533 3.13609 -0.00384 -3.09312 0.00718 -3.13852 1.14089 -3.06334 -0.98626 -1.96775 0.11120 2.18828 -0.00474 -3.13558 3.10717 -0.02367 -0.08501 -3.10674 3.03578 0.01405 3.11583 -0.04973 -0.00584 3.11179 -2.46225 0.71199 0.56367 -2.54528 -0.01751 3.08151 -3.05417 0.04486 0.05858 -3.08241 -3.09533 0.04686 0.00057 3.13382 -3.11697 0.01627 -3.13332 0.01254 0.05262 -3.08471 -3.14148 0.00830 -0.00379 -3.13720 -3.13718 -1.04548 1.05400 1.07440 -3.11709 -1.01761 -1.06681 1.02488 3.12436 0.00012 -0.00003 0.00024 0.00006 0.00000 -0.00009 0.00007 -0.00002 0.00001 -0.00004 0.00009 -0.00002 0.00027 0.00022 0.00018 -0.00001 0.00002 0.00006 -0.00005 0.00007 -0.00018 -0.00007 -0.00011 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00005 -0.00005 0.00023 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00001 0.00006 -0.00006 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00008 0.00002 -0.00010 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00009 0.00016 0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00013 0.00005 0.00011 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00011 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00004 0.00030 0.00001 0.00004 -0.00004 -0.00003 0.00000 -0.00011 0.00004 0.00008 0.00002 0.00017 -0.00018 0.00023 0.00008 0.00004 0.00003 -0.00012 -0.00009 -0.00001 0.00000 0.00017 0.00005 0.00002 -0.00008 0.00002 -0.00018 -0.00005 -0.00002 -0.00003 -0.00003 0.00025 -0.00002 -0.00011 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00009 0.00007 0.00006 -0.00012 0.00007 0.00000 -0.00008 -0.00003 0.00044 -0.00007 -0.00006 0.00010 -0.00022 0.00006 0.00002 -0.00003 0.00008 0.00008 -0.00014 0.00003 0.00011 -0.00005 0.00003 0.00004 0.00002 0.00004 -0.00005 -0.00007 -0.00001 0.00009 0.00000 -0.00009 0.00017 -0.00009 -0.00021 0.00031 -0.00013 -0.00003 0.00015 -0.00009 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0.00265 0.00077 0.00305 0.00118 0.00056 0.00080 0.00006 0.00031 -0.00096 -0.00007 -0.00049 0.00041 0.00044 -0.00040 0.00023 -0.00061 0.00025 -0.00044 0.00045 -0.00024 -0.00464 -0.00531 -0.00249 -0.00317 0.00010 0.00048 -0.00079 -0.00041 -0.00063 -0.00064 0.00011 0.00009 0.00044 0.00008 0.00045 0.00009 0.00003 0.00003 0.00004 0.00036 0.00036 0.00037 -0.00021 -0.00021 -0.00020 2.40791 2.61575 2.82766 2.39238 2.64590 2.70756 2.66395 2.80560 2.61811 2.78921 2.66832 2.52739 2.39586 2.70223 2.23948 2.82910 2.65551 2.07868 2.09338 2.69871 2.68238 2.87881 2.67552 2.78534 2.05379 2.64740 2.06784 2.67054 2.07024 2.08969 2.08743 2.07914 2.67986 2.06617 2.88104 2.08857 2.08870 2.08889 2.08452 2.08457 2.01991 2.18823 1.86585 2.22863 2.13533 2.05591 2.09192 1.83952 2.11482 2.09092 1.84274 2.34918 1.93304 1.89699 1.91446 1.89122 1.93167 1.89559 2.13181 2.05723 2.09395 2.21686 2.06636 1.99440 1.92703 2.18328 2.17283 2.13371 2.07384 2.07518 1.94964 2.14089 2.19151 2.11227 2.08212 2.08857 2.11683 2.04631 2.11921 1.93154 1.92073 1.88894 1.89851 1.90301 1.92111 2.17050 2.02020 2.09248 2.08436 2.11596 2.08284 2.15103 1.97154 2.16061 1.85807 1.89111 1.89058 1.96774 1.96683 1.88675 1.91599 1.93459 1.93529 1.89362 1.89351 1.88976 3.32499 3.09807 0.00730 -3.13437 -3.13816 -1.01730 1.02554 0.05640 -3.10921 -3.11626 0.00131 -0.67035 2.49211 2.50881 -0.61191 -0.00008 3.09284 3.10951 -0.08077 -1.20279 3.00463 0.93449 1.93187 -0.14389 -2.21404 -3.05185 0.05679 0.09681 -3.07773 1.15546 -0.94344 -3.04342 -1.99288 2.19140 0.09142 0.00205 3.13469 -0.00119 -3.09240 0.00747 -3.13821 1.13996 -3.06398 -0.98726 -1.96913 0.11011 2.18684 -0.00209 -3.13481 3.11022 -0.02249 -0.08445 -3.10594 3.03585 0.01436 3.11487 -0.04980 -0.00632 3.11219 -2.46181 0.71159 0.56390 -2.54589 -0.01726 3.08107 -3.05371 0.04462 0.05394 -3.08772 -3.09783 0.04370 0.00067 3.13429 -3.11776 0.01586 -3.13394 0.01190 0.05273 -3.08462 -3.14104 0.00837 -0.00334 -3.13711 -3.13715 -1.04545 1.05404 1.07476 -3.11673 -1.01724 -1.06702 1.02467 3.12416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000056 0.008757 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615581e-06 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 19 20 21 23 23 23 24 24 24 15 22 23 22 10 12 16 11 15 19 14 16 8 20 9 11 14 25 26 13 17 15 18 22 27 21 28 20 29 30 31 32 21 33 24 34 35 36 37 38 1.2741 1.3842 1.4959 1.2659 1.4001 1.4329 1.4096 1.4847 1.3854 1.476 1.4119 1.3375 1.2677 1.4297 1.185 1.4971 1.4052 1.0999 1.1078 1.4281 1.4196 1.5236 1.4159 1.4739 1.0868 1.4009 1.0942 1.4132 1.0955 1.1058 1.1046 1.1002 1.4181 1.0934 1.5246 1.1053 1.1053 1.1054 1.1031 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 22 10 10 12 11 11 15 14 8 4 4 11 5 5 5 10 10 25 4 4 13 12 12 15 6 6 10 1 1 5 4 4 6 12 12 21 13 13 20 5 5 5 30 30 31 7 7 18 17 17 20 2 2 3 2 2 2 24 24 34 23 23 23 36 36 37 2 4 4 4 5 5 5 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 12 16 16 15 19 19 16 20 11 14 14 10 25 26 25 26 26 13 17 17 15 18 18 10 22 22 5 13 13 6 27 27 21 28 28 20 29 29 30 31 32 31 32 32 18 21 21 20 33 33 3 14 14 24 34 35 34 35 35 36 37 38 37 38 38 115.746 125.3762 106.9079 127.6918 122.3219 117.806 119.871 105.4094 121.1196 119.7962 105.5853 134.5985 110.7367 108.6805 109.6976 108.3678 110.6757 108.6221 122.1353 117.884 119.9705 127.0152 118.3818 114.2858 110.4007 125.1029 124.4932 122.2392 118.8325 118.9006 111.6958 122.673 125.5608 121.0338 119.3052 119.6468 121.3016 117.2485 121.4036 110.6748 110.0607 108.2178 108.7725 109.0346 110.0698 124.3765 115.7393 119.8838 119.4216 121.2515 119.3252 123.2356 112.9649 123.7995 106.4748 108.3646 108.3304 112.7335 112.6814 108.0894 109.7726 110.8448 110.888 108.4992 108.4917 108.2722 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 7 8 9 3 -1 190.5001 -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 23 23 22 22 22 12 12 16 16 10 10 16 16 10 10 12 12 15 15 15 19 19 19 11 11 19 19 11 11 11 15 15 15 16 16 14 14 8 8 4 4 4 14 14 14 4 4 11 11 4 4 17 17 4 4 13 13 12 12 18 18 12 12 15 15 6 6 10 10 12 12 28 28 13 13 29 29 7 7 18 18 2 2 2 34 34 34 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 22 22 23 23 23 10 10 10 10 12 12 12 12 16 16 16 16 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 14 14 16 16 20 20 11 11 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 3 14 24 34 35 11 14 11 14 13 17 13 17 6 27 6 27 10 25 26 10 25 26 1 13 1 13 30 31 32 30 31 32 10 22 4 27 18 21 5 25 26 5 25 26 6 22 6 22 15 18 15 18 21 28 21 28 1 5 1 5 20 29 20 29 2 3 2 3 20 33 20 33 7 21 7 21 17 33 17 33 36 37 38 36 37 38 36 37 0.4343 -179.5312 -179.806 -58.2864 58.7551 3.2001 -178.1953 -178.4728 0.1318 -38.3788 142.7891 143.644 -35.188 0.0576 177.1614 178.3339 -4.5623 -68.9569 172.1167 53.4916 110.6544 -8.272 -126.8971 -174.796 3.2669 5.6005 -176.3366 66.1958 -54.0679 -174.3857 -114.183 125.5533 5.2355 0.3057 179.6849 -0.2197 -177.2228 0.4111 -179.8238 65.3683 -175.5164 -56.5083 -112.7439 6.3714 125.3795 -0.2715 -179.6554 178.0277 -1.3561 -4.8706 -178.003 173.9377 0.8053 178.5238 -2.8494 -0.3345 178.2923 -141.0763 40.794 32.2961 -145.8337 -1.0035 176.5575 -174.9909 2.5701 3.3563 -176.609 -177.3496 2.6851 0.0327 179.5544 -178.5894 0.9323 -179.5258 0.7182 3.0148 -176.7411 -179.9936 0.4754 -0.2173 -179.7483 -179.747 -59.9017 60.3896 61.5586 -178.5961 -58.3048 -61.1239 58.7214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 312.1988999999998 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2.697299 1.105345 2.201366 5.001941 6.539681 6.900915 8.557924 10.008606 6.395731 5.114304 6.905641 10.831945 1.789435 0.000000 10.683316 3.394034 4.874875 7.972923 8.679134 6.051767 13.639159 14.376112 15.281196 7.075125 7.816538 9.391624 10.128252 5.775675 9.775666 7.387943 10.222972 11.534031 8.588048 12.213173 11.608026 4.570125 2.164870 1.105387 7.210670 8.556740 8.097814 9.875424 12.163910 8.885691 7.627008 9.406280 12.316551 2.553445 2.549956 0.000000 9.761412 2.668222 4.656933 6.945070 7.966287 4.861789 12.619489 13.390501 14.322506 6.256547 7.229889 8.374014 9.173710 4.884198 8.898106 6.177852 9.161565 10.568531 7.988651 11.196369 10.551223 3.981170 2.176769 1.103111 6.836890 8.047883 6.769775 8.793299 11.235534 8.494860 7.023938 8.701677 11.241527 3.114300 2.550031 1.792351 0.000000 10.213809 2.672972 4.652737 6.949726 8.223539 4.901267 12.573088 13.417555 14.398406 6.247926 7.208379 8.364102 9.289345 4.892298 9.195198 6.206833 9.012402 10.655750 8.438860 11.165016 10.408417 3.983164 2.177339 1.103145 6.784319 7.832842 6.821482 8.531026 11.403892 8.823560 7.591031 9.294429 11.018192 2.548885 3.114400 1.792295 1.787974 0.000000 0.6194781 0.1084184 0.0953919 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12184 LenP2D= 38587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1132.21227959608 -1130.37102847332 1.841251122753 -1131.67642606718 -1.305397593855 -1132.56191249640 -0.885486429226 -1132.51888737747 0.043025118929 -1132.55745539825 -0.038568020779 -1132.65459165406 -0.097136255807 -1132.66323353709 -0.008641883032 -1132.66508836371 -0.001854826622 -1132.66528665287 -0.000198289158 -1132.66531878852 -0.000032135647 -1132.66542413423 -0.000105345709 -1132.66542218969 0.000001944537 -1132.66542445772 -0.000002268025 -1132.66542477404 -0.000000316325 -1132.66542494911 -0.000000175064 -1132.66542496491 -0.000000015807 -1132.66542496699 -0.000000002073 -1132.66542496711 -0.000000000120 -1132.66542496711 -0.000000000004 -1132.66542496717 -0.000000000060 -1132.66542497 21 1.129198496284e+03 -6.585375814765e+03 2.352111922680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47596534e-01 6.35572798e-01 6.81878595e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020956611 -0.042484243 -0.031379719 -0.021961309 0.019072097 -0.012990055 0.001720244 -0.027070604 0.015532924 -0.012687642 -0.005853043 0.004811891 -0.020210489 -0.012589596 -0.012687789 0.012436081 0.027274435 -0.012732252 -0.031159913 -0.001783641 -0.015794998 0.020815162 -0.000542658 -0.052272601 -0.040981054 0.000291675 0.081892217 0.006949904 -0.016454280 0.015625052 -0.014116654 0.003821053 0.003493868 -0.001233430 0.007398848 0.003630657 0.001255175 0.001276200 0.005335006 0.013617987 -0.002555756 0.004480233 0.029663841 0.021248715 0.026380550 -0.011510300 0.029142600 -0.022134478 -0.002900162 0.006510984 0.001468021 -0.000802154 -0.004745407 0.000062575 0.002148509 -0.002396140 -0.001206766 0.027827485 -0.007054554 -0.008317157 0.007406058 0.017569937 -0.003257359 0.020190719 0.000678110 0.001514136 0.022345072 -0.008551198 0.006843318 -0.004326438 0.007883907 -0.005002735 0.008185588 0.002757616 -0.002679457 -0.004671190 0.004027790 0.007319802 -0.001944273 0.001297295 -0.003252552 0.005320957 0.002614700 0.000319085 0.001823810 -0.004415772 -0.002283193 0.003122429 -0.007176349 0.005073653 0.008128236 -0.001592270 -0.001396466 -0.005529539 0.000531289 -0.003009456 -0.004028610 0.003529893 -0.000701013 -0.000679373 -0.005033002 0.007025638 -0.000153715 -0.008619954 0.000862021 0.005534815 -0.003095634 0.002264303 0.001082079 -0.000254870 -0.006214749 0.000278703 0.005341825 0.003377847 0.081892217 0.015630161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.70604895475 -1132.70633070901 -0.000281754265 -1132.70630867163 0.000022037381 -1132.70633378837 -0.000025116736 -1132.70633475478 -0.000000966413 -1132.70634501167 -0.000010256892 -1132.70634491521 0.000000096458 -1132.70634529802 -0.000000382808 -1132.70634555221 -0.000000254193 -1132.70634562383 -0.000000071615 -1132.70634562465 -0.000000000816 -1132.70634562520 -0.000000000555 -1132.70634562540 -0.000000000200 -1132.70634562544 -0.000000000042 -1132.70634563 14 1.127534659811e+03 -6.520452551844e+03 2.320868191117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805599 -18.760396 -18.744060 -14.183796 -14.105622 -14.095007 -14.088836 -14.053633 -14.013912 -10.035418 -10.017514 -9.992739 -9.991017 -9.977046 -9.972760 -9.966283 -9.960063 -9.957206 -9.953389 -9.947638 -9.944923 -9.942857 -9.932297 -9.894096 -1.072633 -1.009086 -0.973487 -0.959052 -0.937613 -0.928703 -0.875218 -0.856500 -0.812332 -0.746773 -0.736154 -0.721349 -0.705491 -0.672140 -0.658493 -0.646953 -0.617520 -0.592243 -0.576639 -0.557856 -0.550006 -0.533244 -0.509890 -0.497762 -0.483496 -0.476367 -0.467372 -0.459814 -0.452311 -0.440162 -0.436814 -0.433934 -0.429724 -0.418812 -0.412034 -0.407596 -0.400614 -0.391331 -0.384346 -0.382368 -0.376654 -0.370551 -0.365209 -0.354891 -0.354277 -0.349307 -0.344456 -0.341103 -0.321785 -0.311814 -0.300385 -0.288292 -0.271610 -0.266973 -0.256551 -0.242977 -0.235892 -0.229971 -0.220830 -0.220048 -0.215162 -0.106374 -0.101955 -0.092316 -0.077432 -0.051269 -0.029722 -0.009499 0.040472 0.051520 0.053044 0.064821 0.072424 0.077687 0.082395 0.088381 0.098069 0.099521 0.107905 0.115527 0.122602 0.125181 0.131889 0.133858 0.140086 0.144438 0.155751 0.158721 0.161191 0.163966 0.171725 0.173947 0.183293 0.188358 0.190522 0.197636 0.198572 0.211388 0.212784 0.221590 0.235785 0.243996 0.253416 0.256054 0.258089 0.260511 0.263985 0.270376 0.271941 0.273663 0.274433 0.286653 0.290188 0.291166 0.296273 0.303178 0.306845 0.310022 0.316322 0.321932 0.333023 0.340282 0.341942 0.346598 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0.12334 1.17431 0.81394 0.75713 0.36711 0.80247 0.94697 0.83926 -0.01910 -0.21058 0.19088 1.17435 0.81382 0.75178 0.48047 0.91995 0.89191 0.79159 -0.08079 -0.11563 0.22409 1.17427 0.81391 0.74890 0.49742 0.90919 0.85056 0.85700 0.07460 0.09593 0.16332 1.17448 0.81397 0.78467 0.25116 0.83307 0.87794 0.79110 0.07688 0.10908 0.13388 1.17437 0.81418 0.77766 0.43924 0.85396 0.86928 0.85872 0.12568 0.15620 0.19040 1.17434 0.81404 0.75089 0.55370 0.92902 0.92695 0.77242 0.05593 0.11517 0.24475 1.17433 0.81393 0.74752 0.60445 0.91687 0.94248 0.76842 0.13699 0.13279 0.22413 1.17424 0.81436 0.73383 0.70891 0.93046 0.79932 0.96273 0.18065 0.10452 0.21624 1.17438 0.81402 0.76771 0.36462 0.79802 0.96044 0.82155 -0.05389 -0.15039 0.22370 1.17436 0.81406 0.75131 0.57913 0.92756 0.93163 0.76120 0.08498 0.12934 0.22513 1.17457 0.81380 0.79965 0.24644 0.86551 0.82078 0.77432 0.07010 0.09291 0.14148 1.17444 0.81421 0.75105 0.60002 0.70192 0.91917 0.95295 0.02079 0.12158 0.16693 1.17421 0.81436 0.72628 0.68241 0.89072 0.90410 0.92650 0.15921 0.17645 0.21453 0.50276 0.19750 0.50916 0.22437 0.51104 0.21184 0.51305 0.22694 0.50574 0.20190 0.51024 0.25558 0.50933 0.24212 0.50336 0.21991 0.51042 0.22545 0.51296 0.25917 0.51303 0.25927 0.50738 0.28469 0.50828 0.25686 0.50842 0.25818 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 O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281002 -0.234942 -0.285405 -0.270294 -0.114532 -0.025197 -0.069191 -0.000027 -0.042311 0.361865 -0.570441 0.337607 0.148447 -0.185079 0.153777 -0.259675 -0.337219 -0.461908 -0.625258 0.279837 -0.378701 0.200428 -0.223053 -0.668780 0.299736 0.266463 0.277127 0.260015 0.292359 0.234173 0.248553 0.276738 0.264126 0.227879 0.227706 0.207923 0.234853 0.233405 0.00000 5.72441786e-01 7.70684132e-01 8.06714780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4550 1.9589 2.0505 3.1873 -141.2384 -138.2471 -140.9456 -15.5686 -1.3934 -3.2482 -1.0947 1.8966 -0.8019 -15.5686 -1.3934 -3.2482 223.4450 32.7179 11.9054 -10.0778 37.6874 13.6798 -12.1909 8.1207 11.5828 26.4764 -11128.1031 -1922.4568 -383.2803 -396.7641 -42.8892 -339.7626 24.0532 -116.3832 56.1636 -2448.2352 -2029.3706 -416.4143 84.2875 -59.4664 -59.8020 0 -1132.7063456 8.739E-9 9.387E-5 -0.8139055,1.4100825,-0.596177,-11.5748672,-1.0359802,-2.4149275 C01 [X(C15H14N6O3)] 0.5724418 0.7706841 0.8067148 @ -0.000045897 -0.000052474 -0.000116653 -0.000245109 0.000095560 -0.000133583 -0.000018219 -0.000021980 0.000085841 -0.000125278 -0.000068437 -0.000097934 0.000012124 0.000107936 0.000037870 0.000018250 0.000408819 0.000360608 -0.000002250 0.000094165 0.000004561 -0.000089106 -0.000062342 -0.000022083 -0.000136093 -0.000122768 0.000015166 -0.000040474 0.000015274 0.000103926 -0.000038785 0.000030616 -0.000012091 0.000016457 0.000180118 0.000073275 -0.000078172 -0.000016186 -0.000035578 -0.000064635 -0.000234345 -0.000225013 -0.000055190 0.000009884 0.000141222 0.000084873 -0.000120302 -0.000202312 0.000110877 -0.000065213 0.000031201 0.000028087 -0.000068260 0.000041372 -0.000028848 0.000010352 0.000010572 0.000267250 0.000063621 -0.000048847 -0.000049842 -0.000030407 0.000002836 0.000104464 0.000011197 -0.000067467 0.000254677 -0.000139521 0.000098711 -0.000030812 0.000022411 -0.000013865 0.000057176 -0.000000344 0.000034906 0.000050701 -0.000042587 -0.000004014 -0.000021934 -0.000009564 -0.000020760 0.000039977 0.000004726 -0.000028303 0.000022737 -0.000036845 -0.000007734 -0.000011876 0.000010643 -0.000003804 -0.000012268 0.000012305 0.000001226 0.000010293 -0.000013972 0.000002225 0.000046058 0.000001358 0.000004275 -0.000017511 0.000014416 -0.000020133 -0.000010882 0.000030652 0.000001349 -0.000000804 0.000006854 -0.000005111 0.000001545 -0.000002598 0.000019653 -0.000001560 -0.000022763 -0.000005512 312.1988999999998 AuxInfo=1/0/N:24,19,23,21,17,18,11,16,20,13,12,10,14,15,22,9,6,7,8,5,4,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1,23.1/rA:38O1OO1NNN2N2N2N1C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s4;s5s10;s4;s12;s6s10;s1s5s13;s4s6;s12;s13;s5;s7s18;s17s20;s2s3s14;s2;s23;s11;s11;s16;s17;s18;s19;s19;s19;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000005081 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H14N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1988999999998 0 1 AuxInfo=1/0/N:24,19,23,21,17,18,11,16,20,13,12,10,14,15,22,9,6,7,8,5,4,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1,23.1/rA:38O1OO1NNN2N2N2N1C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s4;s5s10;s4;s12;s6s10;s1s5s13;s4s6;s12;s13;s5;s7s18;s17s20;s2s3s14;s2;s23;s11;s11;s16;s17;s18;s19;s19;s19;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31092.inp" -scrdir="/scratch/" chk=000005081-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005081 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000107 0.025395 0.007717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.860857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.3433813852 268 632 268 85 85 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 38 38 38 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 0 312.1988999999998 AuxInfo=1/0/N:24,19,23,21,17,18,11,16,20,13,12,10,14,15,22,9,6,7,8,5,4,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1,23.1/rA:38O1OO1NNN2N2N2N1C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s4;s5s10;s4;s12;s6s10;s1s5s13;s4s6;s12;s13;s5;s7s18;s17s20;s2s3s14;s2;s23;s11;s11;s16;s17;s18;s19;s19;s19;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.550268 0.000000 6.254748 2.332303 0.000000 4.247647 4.583449 4.312572 0.000000 2.329389 5.568082 4.025120 3.064013 0.000000 6.062609 2.829276 3.715790 2.273705 4.572391 0.000000 5.124986 10.246663 9.485025 5.686599 6.158819 7.837443 0.000000 5.055705 10.990848 10.027420 6.495008 6.408912 8.709865 1.267732 0.000000 5.475768 11.914911 10.814701 7.494261 7.037583 9.727669 2.442027 1.184974 0.000000 4.315886 3.716115 2.976227 1.400132 2.453449 2.313281 6.647461 7.315616 8.218953 0.000000 3.688071 4.648713 3.119080 2.506947 1.484661 3.794865 6.498212 6.954822 7.717873 1.497075 0.000000 3.675963 5.998506 5.484230 1.432895 3.161849 3.657338 4.256757 5.072878 6.096242 2.517252 2.977290 0.000000 2.411804 6.763443 5.827180 2.503893 2.506187 4.728804 3.801233 4.296656 5.162018 3.101589 2.917589 1.428069 0.000000 5.485638 2.383369 2.418838 2.234327 3.613830 1.411897 7.869735 8.609165 9.545760 1.405214 2.677692 3.627123 4.405973 0.000000 1.274090 6.548417 5.281536 3.109198 1.385444 5.013257 4.980961 5.178588 5.807997 3.121951 2.514605 2.642036 1.523563 4.381376 0.000000 5.402648 4.125179 4.597538 1.409613 4.284079 1.337464 6.590268 7.510783 8.562569 2.257295 3.678697 2.551490 3.769403 2.187645 4.369783 0.000000 4.803859 6.875428 6.631932 2.443592 4.551015 4.308177 3.705092 4.776527 5.918484 3.689523 4.258063 1.419607 2.465797 4.601322 3.911197 3.047083 0.000000 2.806506 8.161321 7.195517 3.774117 3.664796 6.020772 2.514474 2.883936 3.759510 4.484486 4.183925 2.442666 1.415940 5.791376 2.469950 4.939027 2.810397 0.000000 2.809886 5.817647 4.038179 4.333694 1.476023 5.416514 7.400754 7.492226 7.969792 3.501718 2.535220 4.590141 3.871252 4.330210 2.476907 5.381377 5.994415 4.901758 0.000000 4.180593 8.819914 8.098505 4.261035 4.912716 6.433489 1.429658 2.350422 3.484277 5.230233 5.171387 2.829486 2.466013 6.442141 3.799753 5.210950 2.434220 1.413196 6.234173 0.000000 5.015396 8.247792 7.851810 3.740607 5.274036 5.697763 2.411591 3.588311 4.766645 4.907524 5.202845 2.455310 2.855498 5.938175 4.369012 4.419936 1.400943 2.450525 6.698673 1.418084 0.000000 6.341288 1.384245 1.265942 3.662612 4.251775 2.561060 9.190158 9.857799 10.736402 2.548073 3.294497 5.000789 5.609174 1.473868 5.307127 3.614306 6.026680 7.010047 4.552220 7.769631 7.341334 0.000000 8.604620 1.495886 2.743103 5.990616 6.540678 4.324668 11.602672 12.293049 13.173227 4.979696 5.653926 7.379739 8.037014 3.757819 7.660064 5.616371 8.308908 9.442724 6.526011 10.178621 9.666189 2.439822 0.000000 9.845086 2.419873 4.232809 6.953545 7.878768 4.972085 12.632096 13.400235 14.330391 6.135680 6.997460 8.380489 9.175096 4.792616 8.907367 6.309158 9.174741 10.574110 7.916790 11.207161 10.565862 3.706297 1.524642 0.000000 4.434476 4.295326 2.357018 3.397571 2.111883 4.166405 7.546193 7.954031 8.663260 2.118671 1.099899 4.049836 3.995900 2.832928 3.393779 4.369863 5.299938 5.229816 2.544773 6.243997 6.274402 2.916684 5.057945 6.497105 0.000000 3.977721 5.402478 3.909780 2.799586 2.130794 4.377484 5.956701 6.427537 7.202100 2.154001 1.107840 2.889359 2.806025 3.397250 2.785587 4.072087 3.960299 3.849338 3.303444 4.704705 4.752861 4.085966 6.412546 7.736691 1.793123 0.000000 5.892846 4.979414 5.662928 2.195951 5.121875 2.158851 6.445040 7.450173 8.542455 3.294909 4.648988 2.881889 4.163920 3.245896 4.969443 1.086803 2.933851 5.128076 6.258431 5.157573 4.204885 4.630769 6.472778 6.998753 5.413354 4.948751 0.000000 5.768069 6.626625 6.713434 2.644407 5.267613 3.989700 4.573193 5.723982 6.889928 3.909039 4.747302 2.175600 3.452838 4.533908 4.808635 2.769743 1.094222 3.904452 6.690382 3.426654 2.162524 5.957306 8.082824 8.807026 5.701235 4.490104 2.455060 0.000000 2.453824 8.837145 7.673966 4.647592 3.837636 6.866058 2.802514 2.663631 3.231223 5.175026 4.634585 3.422131 2.150672 6.512744 2.578260 5.859105 3.904770 1.095495 4.841380 2.193308 3.452644 7.626811 10.046470 11.243585 5.592952 4.338256 6.100064 4.998903 0.000000 3.481386 6.284680 4.228379 5.066185 2.134029 6.162381 7.841153 7.851169 8.249668 4.110568 2.871724 5.270428 4.499670 4.949141 3.172961 6.181858 6.634138 5.412840 1.105834 6.745265 7.274986 4.983589 6.835255 8.299654 2.601094 3.419019 7.107505 7.340862 5.263132 0.000000 3.645799 5.018253 3.337901 4.385007 2.125421 4.988543 8.194976 8.386208 8.928475 3.398961 2.773390 4.955500 4.503019 3.875372 3.232092 5.200227 6.373036 5.681004 1.104636 6.948909 7.245034 3.857327 5.627090 6.990058 2.541703 3.752859 6.123917 6.932498 5.743947 1.797026 0.000000 2.317324 6.666433 5.038688 4.885043 2.098700 6.074558 7.318980 7.276979 7.646280 4.288924 3.444033 4.951847 4.033302 5.139594 2.516951 5.913795 6.320092 4.871649 1.100226 6.256689 6.879178 5.464452 7.396648 8.731479 3.615920 4.134925 6.677241 7.105143 4.626255 1.796378 1.806890 0.000000 6.070358 9.005152 8.757931 4.621443 6.355469 6.389854 2.596119 3.863306 5.036227 5.833385 6.207024 3.452203 3.948749 6.766977 5.460847 5.102979 2.178879 3.436504 7.787550 2.173767 1.093394 8.183113 10.441945 11.259110 7.258570 5.704835 4.721348 2.509549 4.353618 8.350963 8.318495 7.970706 0.000000 8.865683 2.121581 2.677059 6.255891 6.668657 4.807370 11.729018 12.407169 13.275432 5.147649 5.639029 7.587697 8.219048 4.068447 7.862529 6.032761 8.498721 9.596462 6.676207 10.324761 9.826981 2.694416 1.105266 2.201947 4.925291 6.267604 6.944920 8.281127 10.191641 6.823429 5.866003 7.635821 10.593018 0.000000 8.345437 2.121198 2.688356 6.257288 6.353623 4.773755 11.785149 12.384039 13.198979 5.164273 5.671777 7.605121 8.094173 4.065128 7.518265 6.009698 8.663482 9.505581 6.100901 10.365073 9.984812 2.697298 1.105344 2.201366 5.001941 6.539681 6.900915 8.557924 10.008607 6.395731 5.114304 6.905642 10.831944 1.789434 0.000000 10.683316 3.394035 4.874875 7.972923 8.679133 6.051767 13.639158 14.376111 15.281196 7.075125 7.816538 9.391624 10.128252 5.775675 9.775666 7.387943 10.222972 11.534031 8.588048 12.213173 11.608026 4.570125 2.164869 1.105388 7.210670 8.556740 8.097814 9.875424 12.163911 8.885691 7.627007 9.406280 12.316551 2.553446 2.549955 0.000000 9.761412 2.668222 4.656932 6.945070 7.966286 4.861789 12.619489 13.390500 14.322506 6.256547 7.229889 8.374014 9.173710 4.884199 8.898106 6.177852 9.161564 10.568532 7.988652 11.196369 10.551223 3.981170 2.176768 1.103111 6.836890 8.047884 6.769774 8.793299 11.235534 8.494860 7.023938 8.701678 11.241527 3.114300 2.550031 1.792351 0.000000 10.213809 2.672973 4.652736 6.949726 8.223539 4.901268 12.573088 13.417555 14.398406 6.247926 7.208379 8.364102 9.289345 4.892298 9.195199 6.206833 9.012402 10.655750 8.438860 11.165017 10.408418 3.983165 2.177339 1.103145 6.784319 7.832843 6.821482 8.531027 11.403893 8.823560 7.591031 9.294430 11.018192 2.548886 3.114400 1.792295 1.787973 0.000000 C15H14N6O3 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 0 312.1988999999998 AuxInfo=1/0/N:24,19,23,21,17,18,11,16,20,13,12,10,14,15,22,9,6,7,8,5,4,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.2,18.2,19.2,22.1,23.1/rA:38O1OO1NNN2N2N2N1C3CC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s4;s5s10;s4;s12;s6s10;s1s5s13;s4s6;s12;s13;s5;s7s18;s17s20;s2s3s14;s2;s23;s11;s11;s16;s17;s18;s19;s19;s19;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6194782 0.1084184 0.0953919 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= 14878 NPrTT= 77574 LenC2= 12184 LenP2D= 38587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1132.25914431697 -1130.47024193467 1.788902382305 -1131.78269824493 -1.312456310264 -1132.38665714158 -0.603958896653 -1132.42680218927 -0.040145047690 -1132.63974023840 -0.212938049132 -1132.69016865096 -0.050428412551 -1132.70249616879 -0.012327517838 -1132.70590488620 -0.003408717409 -1132.70622131619 -0.000316429986 -1132.70626400647 -0.000042690285 -1132.70628244172 -0.000018435248 -1132.70628539078 -0.000002949062 -1132.70633226329 -0.000046872501 -1132.70633183954 0.000000423742 -1132.70632566169 0.000006177849 -1132.70633411964 -0.000008457942 -1132.70633594109 -0.000001821455 -1132.70633600709 -0.000000066001 -1132.70633601081 -0.000000003718 -1132.70633601097 -0.000000000155 -1132.70633601103 -0.000000000060 -1132.70633601103 -0.000000000002 -1132.70633601 23 1.127534715149e+03 -6.520452436029e+03 2.320868003484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 9.98D+02 2.06D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 5.88D+02 4.12D+00. 114 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.15D+00 2.77D-01. 114 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.66D-03 1.07D-02. 97 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.04D-06 1.11D-04. 21 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.11D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.48D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.959 -12.560 211.634 0.682 -5.580 115.411 704.408 -96.480 484.690 -10.113 -16.280 210.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5358.800S 2017-04-14T07:49:30.000+02:00 -18.80560 -18.76040 -18.74406 -14.18380 -14.10562 -14.09501 -14.08884 -14.05364 -14.01391 -10.03543 -10.01751 -9.99274 -9.99101 -9.97704 -9.97276 -9.96629 -9.96005 -9.95721 -9.95340 -9.94764 -9.94492 -9.94285 -9.93229 -9.89410 -1.07263 -1.00909 -0.97349 -0.95905 -0.93761 -0.92871 -0.87522 -0.85650 -0.81233 -0.74678 -0.73615 -0.72135 -0.70549 -0.67214 -0.65849 -0.64695 -0.61752 -0.59224 -0.57664 -0.55786 -0.55001 -0.53325 -0.50989 -0.49777 -0.48350 -0.47637 -0.46737 -0.45982 -0.45231 -0.44017 -0.43682 -0.43394 -0.42973 -0.41881 -0.41204 -0.40760 -0.40062 -0.39133 -0.38434 -0.38237 -0.37665 -0.37055 -0.36521 -0.35489 -0.35427 -0.34931 -0.34445 -0.34110 -0.32179 -0.31182 -0.30039 -0.28829 -0.27161 -0.26697 -0.25655 -0.24298 -0.23589 -0.22997 -0.22083 -0.22005 -0.21517 -0.10638 -0.10195 -0.09232 -0.07743 -0.05127 -0.02972 -0.00950 0.04046 0.05152 0.05304 0.06483 0.07243 0.07766 0.08240 0.08838 0.09806 0.09952 0.10790 0.11552 0.12259 0.12516 0.13188 0.13384 0.14008 0.14442 0.15576 0.15872 0.16118 0.16396 0.17171 0.17395 0.18328 0.18836 0.19052 0.19764 0.19857 0.21138 0.21277 0.22158 0.23575 0.24398 0.25341 0.25605 0.25808 0.26050 0.26399 0.27036 0.27195 0.27366 0.27443 0.28665 0.29019 0.29119 0.29626 0.30315 0.30685 0.31003 0.31631 0.32194 0.33300 0.34027 0.34194 0.34659 0.35787 0.36146 0.37028 0.37564 0.38053 0.38131 0.39645 0.39906 0.40279 0.40862 0.41582 0.42496 0.43325 0.43640 0.44631 0.45066 0.45650 0.46231 0.47054 0.47148 0.48613 0.48835 0.48981 0.49910 0.50755 0.51653 0.52996 0.53978 0.55317 0.56939 0.57600 0.58267 0.59836 0.60314 0.60848 0.62701 0.64193 0.65129 0.66881 0.67187 0.68950 0.69309 0.71078 0.72267 0.73171 0.75259 0.76621 0.78299 0.79470 0.80552 0.82419 0.83775 0.84495 0.85545 0.86807 0.87853 0.88135 0.90253 0.91087 0.91986 0.93345 0.95258 0.96184 0.98619 0.98866 1.01674 1.02453 1.03498 1.04285 1.05748 1.06645 1.07527 1.08294 1.08340 1.10232 1.11977 1.12744 1.14612 1.15910 1.17726 1.19670 1.20438 1.22303 1.26988 1.28469 1.29253 1.32294 1.34244 1.41399 1.44421 1.45837 1.48769 1.49999 1.67872 1.68948 1.76241 22.24629 22.36687 22.46081 22.49202 22.50724 22.54147 22.54975 22.56045 22.57321 22.61064 22.62202 22.64636 22.68304 22.71269 22.75114 31.16000 31.47170 31.48032 31.48984 31.52401 31.54349 41.51678 41.55261 41.55645 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 O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281017 -0.234963 -0.285342 -0.270217 -0.114463 -0.025200 -0.069167 -0.000014 -0.042322 0.361967 -0.570670 0.337324 0.148773 -0.185050 0.153593 -0.259706 -0.337190 -0.461910 -0.625176 0.279803 -0.378708 0.200322 -0.222977 -0.668829 0.299758 0.266506 0.277168 0.260004 0.292378 0.234169 0.248539 0.276719 0.264128 0.227870 0.227692 0.207929 0.234862 0.233415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N N N C C C C C C C C C C C C C C C -0.281017 -0.234963 -0.285342 -0.270217 -0.114463 -0.025200 -0.069167 -0.000014 -0.042322 0.361967 -0.004405 0.337324 0.148773 -0.185050 0.153593 0.017462 -0.077185 -0.169532 0.134251 0.279803 -0.114580 0.200322 0.232586 0.007377 0.00000 6.19240336e-01 -6.78499412e-01 -8.53604470e-01 3.91959089e+02 -1.25603617e+01 2.11633764e+02 6.82291101e-01 -5.58038152e+00 1.15410949e+02 -6.8320 -0.8352 -0.0005 0.0006 0.0008 3.3848 21.7623 33.0341 46.1864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7457 33.0297 46.1833 63.9914 68.6517 79.1869 84.9057 96.5083 110.5336 123.3987 135.4115 152.2647 182.7554 188.3108 222.6309 238.5035 262.6031 271.3230 285.7127 305.3680 352.0419 357.4333 385.7407 392.9260 398.8700 411.7928 420.5001 460.7710 462.1075 508.4200 524.4237 564.6008 596.0876 632.0469 650.8625 656.9403 663.7261 693.1345 721.2565 731.8456 760.3595 768.9366 789.2458 797.9352 801.1704 825.9802 833.4947 840.4912 910.2252 914.5048 942.1898 967.9758 968.5110 1015.2803 1040.8981 1069.1679 1089.7613 1112.1703 1113.8496 1122.3565 1134.4772 1143.3319 1156.0641 1180.4990 1212.8456 1242.2369 1247.4752 1248.9964 1276.7649 1281.0799 1320.1463 1327.1184 1331.5929 1361.1553 1377.0892 1385.7893 1395.1260 1402.3777 1415.2802 1422.5219 1449.0974 1462.2566 1468.5491 1472.1468 1477.4709 1485.9410 1487.7290 1489.8926 1550.9876 1567.5014 1576.0724 1593.3421 1613.0139 2052.8562 2983.9325 2986.5580 2997.3180 3007.1808 3066.2208 3067.3890 3094.2883 3105.8662 3110.1383 3125.9930 3148.8603 3154.7743 3179.8405 3241.9218 4.7838 4.9472 4.4020 7.6069 4.2069 4.9848 5.4888 5.2824 3.7075 1.1557 3.3189 4.2837 6.3515 6.1073 5.8779 1.7785 2.4053 5.9597 3.6440 6.0000 4.5154 4.1229 5.3427 5.6391 5.6135 5.3179 3.6587 5.3920 13.1169 5.4934 5.3426 5.7250 4.0417 9.3236 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