Gaussian 09 GINC-KIMIK2025 CBGUSER 000254399 EM64L-G09RevD.01 14-Feb-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 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21625.inp" -scrdir="/scratch/" chk=000254399.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 000254399 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 16 16 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 11 16 4 7 11 27 16 34 35 7 8 9 10 12 13 11 16 14 15 17 23 18 24 19 25 20 26 21 28 21 29 22 30 22 31 32 33 1.2176 1.2193 1.3413 1.3282 1.4371 1.0322 1.3934 1.0118 1.0117 1.4675 1.4772 1.3697 1.484 1.4065 1.4027 1.4628 1.501 1.4036 1.4028 1.3953 1.0896 1.3983 1.0952 1.3968 1.0896 1.3978 1.0891 1.4002 1.0888 1.3972 1.0895 1.3993 1.0893 1.3983 1.0891 1.0893 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 11 16 16 34 7 7 8 3 3 6 6 6 12 6 6 11 7 7 14 1 1 4 8 8 17 8 8 18 10 10 19 10 10 20 2 2 5 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 7 11 27 27 34 35 35 8 9 9 6 10 10 12 13 13 11 16 16 14 15 15 4 9 9 17 23 23 18 24 24 19 25 25 20 26 26 5 9 9 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 119.0796 125.0591 115.2605 119.6799 118.1433 121.2186 115.061 118.5154 117.7262 123.7425 122.485 116.0213 121.4816 119.1876 120.8556 119.956 121.2343 122.8247 115.9188 119.7585 119.9263 120.3126 117.2856 128.3942 114.2989 119.8732 120.0751 120.0517 119.7939 120.0864 120.0962 119.6061 120.1635 120.2298 119.6285 120.1352 120.2341 120.7279 123.4052 115.8371 120.1205 119.8937 119.9857 120.2191 119.5933 120.1838 120.2214 119.7867 119.9918 120.1938 119.7936 120.0123 120.035 119.9182 120.0464 120.036 119.9558 120.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 3 3 27 27 34 34 35 35 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 13 13 6 6 12 12 6 6 16 16 6 6 11 11 7 7 15 15 7 7 14 14 8 8 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 7 7 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 27 6 10 1 9 1 9 2 9 2 9 3 10 3 10 12 13 12 13 11 16 11 16 14 15 14 15 17 23 17 23 18 24 18 24 1 4 1 4 2 5 2 5 19 25 19 25 20 26 20 26 21 28 21 28 21 29 21 29 22 30 22 30 22 31 22 31 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 33 -0.6334 179.6167 1.4202 -179.8222 176.5012 -1.9618 -3.7591 177.7779 -9.5528 172.368 -161.917 20.0038 -178.0164 3.2928 0.5864 -178.1044 60.4332 -119.2417 -118.0794 62.2457 -3.3613 174.8544 175.1623 -6.622 -118.4767 60.9349 60.2944 -120.2939 -179.7924 0.1627 -0.1145 179.8405 179.356 -2.4054 -0.3164 177.9222 -174.3049 3.9521 7.3622 -174.3808 -49.0099 129.0122 129.2938 -52.6841 179.8195 -0.4634 0.4102 -179.8727 -179.8677 -0.4088 -0.4594 178.9995 0.4442 -179.6573 -179.5109 0.3876 0.4193 179.7121 -177.8191 1.4737 -0.1048 179.9076 -179.8218 0.1907 0.2035 -179.9993 -179.2549 0.5423 -0.343 179.8741 179.7586 -0.0243 -0.0909 179.6917 -179.3796 0.403 -0.1493 179.9696 179.8382 -0.0429 0.0996 179.9807 -179.6972 0.1839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11281 LenP2D= 36800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.67D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00784 0.00806 0.01238 0.01376 0.01506 0.01590 0.01703 0.01849 0.01868 0.01918 0.02011 0.02066 0.02074 0.02083 0.02090 0.02100 0.02102 0.02103 0.02110 0.02111 0.02114 0.02115 0.02118 0.02121 0.02130 0.02207 0.02303 0.03269 0.03570 0.05318 0.06228 0.15022 0.15108 0.15972 0.15988 0.15999 0.15999 0.16000 0.16001 0.16003 0.16004 0.16018 0.16052 0.16087 0.21329 0.21890 0.21967 0.22008 0.22037 0.22718 0.23339 0.23438 0.23726 0.23887 0.24841 0.25026 0.25182 0.25655 0.28655 0.32316 0.33446 0.34238 0.34386 0.34413 0.34852 0.34865 0.34884 0.34895 0.34906 0.34907 0.34928 0.34947 0.35020 0.36830 0.38890 0.41248 0.41527 0.41644 0.41683 0.42505 0.44049 0.45072 0.45174 0.45365 0.45498 0.45661 0.45824 0.45906 0.46106 0.46145 0.50268 0.52282 0.52781 0.56394 0.58815 0.76588 0.95071 1.09010 RFO step: Lambda=-1.02240565D-06. 1 2 0.00139428 0.00000083 0.00000161 0.00000151 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 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 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 2.41989 2.39933 2.57501 2.55487 2.65974 1.93728 2.60474 1.92758 1.95126 2.77157 2.82865 2.65802 2.82662 2.67811 2.68084 2.78440 2.88375 2.68362 2.68528 2.66494 2.06973 2.66403 2.07105 2.66680 2.06649 2.66529 2.06878 2.67227 2.06996 2.67339 2.07036 2.67175 2.07002 2.67306 2.07026 2.07060 2.07054 2.03861 2.23972 2.00679 2.03496 2.04745 2.08315 2.12960 2.07733 2.07864 2.12719 2.12710 1.97580 2.18023 2.10832 2.09183 2.08220 2.08561 2.12327 2.07030 2.13509 2.07213 2.07421 2.06316 2.23263 1.98731 2.09961 2.09030 2.09311 2.10019 2.08809 2.09487 2.10066 2.09871 2.08378 2.10661 2.07629 2.10028 2.14357 2.13048 2.00877 2.09822 2.08872 2.09624 2.09728 2.08918 2.09667 2.10224 2.08479 2.09616 2.09627 2.09021 2.09671 2.08864 2.09779 2.09675 2.08629 2.09823 2.09866 -0.02136 -3.09748 -0.05892 3.09394 -3.03297 0.12135 0.04225 -3.08661 0.02406 -3.08941 2.94162 -0.17185 -3.12043 0.00852 0.02769 -3.12654 1.06753 -2.03007 -2.08078 1.10480 0.07931 -2.96479 -3.05556 0.18353 -2.35681 0.72038 0.79646 -2.40954 -3.11577 0.04517 -0.01793 -3.14018 3.09940 -0.04997 0.00114 3.13496 3.01273 -0.14308 -0.22339 2.90398 0.30148 -2.86801 -2.74345 0.37025 3.08491 -0.04642 0.00780 -3.12354 -3.09407 0.04306 -0.01460 3.12253 0.02288 -3.12207 -3.13809 0.00015 0.01077 -3.14148 -3.12303 0.00791 0.00436 -3.13681 3.13578 -0.00539 0.00924 -3.13244 -3.12783 0.01367 -0.01085 3.13458 3.13410 -0.00365 -0.00593 3.13182 -3.13683 0.00093 -0.00985 3.13350 3.13132 -0.00852 0.00307 -3.14028 -3.13843 0.00140 0.00030 0.00002 -0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00001 0.00013 -0.00010 -0.00003 0.00008 -0.00004 -0.00002 0.00003 -0.00011 -0.00010 0.00001 -0.00008 0.00005 0.00000 -0.00003 0.00000 -0.00006 -0.00001 0.00003 0.00000 -0.00008 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00002 -0.00013 0.00012 -0.00029 0.00000 0.00029 0.00006 0.00004 -0.00009 -0.00005 0.00010 -0.00005 -0.00007 0.00025 -0.00018 -0.00016 0.00011 0.00005 0.00002 -0.00012 0.00010 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00004 0.00003 0.00001 -0.00007 0.00012 -0.00005 0.00002 -0.00002 0.00001 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0.00026 -0.00090 0.00038 -0.00113 0.00034 -0.00121 0.00025 -0.00059 -0.00119 -0.00015 -0.00075 0.00046 0.00066 0.00001 0.00022 -0.00009 0.00017 0.00017 0.00043 -0.00018 -0.00002 -0.00042 -0.00026 0.00008 0.00011 0.00067 0.00070 0.00020 0.00016 -0.00001 -0.00004 0.00039 0.00023 0.00013 -0.00003 -0.00025 -0.00009 -0.00042 -0.00026 0.00013 0.00030 0.00010 0.00027 -0.00027 -0.00043 -0.00023 -0.00040 2.42035 2.39947 2.57496 2.55502 2.65958 1.93728 2.60464 1.92760 1.95160 2.77150 2.82859 2.65811 2.82659 2.67808 2.68086 2.78422 2.88357 2.68370 2.68514 2.66512 2.06975 2.66397 2.07107 2.66669 2.06643 2.66537 2.06877 2.67211 2.06998 2.67349 2.07036 2.67184 2.07004 2.67300 2.07026 2.07060 2.07054 2.03844 2.23969 2.00683 2.03497 2.04751 2.08246 2.13069 2.07654 2.07879 2.12784 2.12715 1.97561 2.18035 2.10805 2.09223 2.08206 2.08526 2.12362 2.07030 2.13475 2.07235 2.07431 2.06301 2.23243 1.98768 2.09961 2.09035 2.09307 2.10038 2.08799 2.09479 2.10064 2.09853 2.08398 2.10651 2.07639 2.10028 2.14319 2.13076 2.00891 2.09829 2.08858 2.09632 2.09719 2.08934 2.09660 2.10220 2.08494 2.09604 2.09631 2.09017 2.09671 2.08862 2.09778 2.09678 2.08631 2.09819 2.09869 -0.02110 -3.09746 -0.05906 3.09462 -3.03212 0.12106 0.04334 -3.08666 0.02361 -3.09135 2.94361 -0.17135 -3.11940 0.00865 0.02780 -3.12734 1.06694 -2.03027 -2.08042 1.10555 0.07912 -2.96509 -3.05670 0.18228 -2.35705 0.71970 0.79706 -2.40937 -3.11574 0.04494 -0.01827 -3.14077 3.09949 -0.04963 0.00162 3.13568 3.01171 -0.14282 -0.22429 2.90436 0.30035 -2.86767 -2.74466 0.37050 3.08432 -0.04761 0.00764 -3.12429 -3.09361 0.04373 -0.01459 3.12275 0.02279 -3.12190 -3.13792 0.00058 0.01058 -3.14150 -3.12345 0.00766 0.00444 -3.13670 3.13645 -0.00469 0.00944 -3.13228 -3.12784 0.01363 -0.01047 3.13481 3.13423 -0.00368 -0.00618 3.13173 -3.13724 0.00067 -0.00972 3.13380 3.13142 -0.00825 0.00280 -3.14071 -3.13866 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000060 0.005075 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076459e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 11 16 4 7 11 27 16 34 35 7 8 9 10 12 13 11 16 14 15 17 23 18 24 19 25 20 26 21 28 21 29 22 30 22 31 32 33 1.2805 1.2697 1.3626 1.352 1.4075 1.0252 1.3784 1.02 1.0326 1.4667 1.4969 1.4066 1.4958 1.4172 1.4186 1.4734 1.526 1.4201 1.421 1.4102 1.0953 1.4097 1.096 1.4112 1.0935 1.4104 1.0948 1.4141 1.0954 1.4147 1.0956 1.4138 1.0954 1.4145 1.0955 1.0957 1.0957 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 4 3 3 11 16 16 34 7 7 8 3 3 6 6 6 12 6 6 11 7 7 14 1 1 4 8 8 17 8 8 18 10 10 19 10 10 20 2 2 5 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 7 11 27 27 34 35 35 8 9 9 6 10 10 12 13 13 11 16 16 14 15 15 4 9 9 17 23 23 18 24 24 19 25 25 20 26 26 5 9 9 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 116.8037 128.3267 114.9809 116.5948 117.3102 119.3555 122.0169 119.0224 119.0974 121.8791 121.8736 113.2049 124.918 120.7979 119.8533 119.3015 119.4964 121.6544 118.6193 122.3318 118.7244 118.8432 118.2106 127.9202 113.8644 120.2988 119.7655 119.9265 120.3322 119.639 120.0273 120.3587 120.247 119.3917 120.6998 118.9627 120.337 122.8177 122.0677 115.0943 120.2193 119.6747 120.1057 120.1653 119.7015 120.1304 120.4493 119.4497 120.101 120.1073 119.7602 120.1325 119.6701 120.1945 120.135 119.5358 120.2199 120.2443 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 4 4 3 3 27 27 34 34 35 35 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 13 13 6 6 12 12 6 6 16 16 6 6 11 11 7 7 15 15 7 7 14 14 8 8 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 7 7 11 11 11 11 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 11 27 6 10 1 9 1 9 2 9 2 9 3 10 3 10 12 13 12 13 11 16 11 16 14 15 14 15 17 23 17 23 18 24 18 24 1 4 1 4 2 5 2 5 19 25 19 25 20 26 20 26 21 28 21 28 21 29 21 29 22 30 22 30 22 31 22 31 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 -1.2239 -177.4726 -3.3761 177.2697 -173.7763 6.9529 2.4209 -176.8499 1.3786 -177.0099 168.5421 -9.8463 -178.7877 0.4884 1.5866 -179.1373 61.1649 -116.3145 -119.2202 63.3004 4.5441 -169.87 -175.0705 10.5154 -135.0352 41.2747 45.6336 -138.0564 -178.5204 2.5879 -1.0272 -179.9189 177.5823 -2.8628 0.0651 179.62 172.6167 -8.1978 -12.7994 166.386 17.2733 -164.3248 -157.1882 21.2136 176.7524 -2.6599 0.4466 -178.9656 -177.2771 2.4674 -0.8365 178.908 1.3107 -178.8813 -179.7994 0.0086 0.6168 -179.9935 -178.9363 0.4534 0.2496 -179.7261 179.6669 -0.3088 0.5296 -179.4756 -179.2114 0.7834 -0.6219 179.5982 179.5709 -0.209 -0.3398 179.4402 -179.7269 0.0531 -0.5643 179.5365 179.4112 -0.488 0.176 -179.9248 -179.8187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.924850 0.000000 3.521039 5.078226 0.000000 2.269850 4.704190 1.341292 0.000000 2.906034 2.272593 5.096047 4.358274 0.000000 3.617638 3.052805 2.451789 2.769173 3.583501 0.000000 4.020174 4.434669 1.328157 2.301024 4.799565 1.467524 0.000000 4.915049 3.104989 3.765103 4.241420 4.084162 1.477206 2.530927 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8.274888 4.608827 3.841583 4.333428 5.971843 2.456419 6.617073 4.198261 4.829207 1.411208 2.819006 7.076098 4.603372 5.168651 0.000000 7.742368 7.687195 4.205249 5.556045 8.679236 5.013234 3.814250 5.240458 6.237000 2.460668 6.527787 4.915656 6.228959 2.826372 1.410409 7.521744 5.683318 6.838254 2.443678 0.000000 7.679390 4.324627 6.521583 7.070007 6.367846 4.333407 5.188178 2.837085 5.230481 5.077911 6.653480 2.448641 2.448073 4.451081 6.143944 5.140407 1.414107 1.414697 5.070085 6.601904 0.000000 8.414377 7.946365 4.988893 6.337265 9.088157 5.352150 4.339675 5.266776 6.687300 2.845457 7.168077 4.935393 5.997915 2.452075 2.447785 7.884805 5.421152 6.388137 1.413831 1.414523 6.130289 0.000000 6.061972 3.903267 4.213759 4.903556 5.681312 2.748292 3.084368 2.179260 3.804841 3.061963 4.892697 1.095252 3.440497 3.462154 3.649600 4.323184 2.174725 3.919473 4.290716 4.439698 3.440072 4.721223 0.000000 5.082489 3.187125 4.808436 4.922404 4.040348 2.728287 3.810616 2.179772 3.071642 4.446189 4.263960 3.440052 1.095952 4.127133 5.849181 3.160013 3.918984 2.175953 5.344418 6.762352 3.441065 6.554343 4.345825 0.000000 6.314623 5.351325 3.920517 4.873047 6.396860 3.025083 2.789726 2.661954 4.292505 2.185654 5.124849 3.149082 2.854951 1.093540 3.442352 5.262361 3.730109 3.470318 2.168429 3.919806 3.869375 3.437273 3.660442 3.206901 0.000000 6.013988 6.612624 2.606840 3.813069 7.266113 3.987709 2.693763 4.734057 4.893916 2.173542 4.888074 4.636272 5.961641 3.434661 1.094751 6.246237 5.802522 6.899733 3.913665 2.178871 6.837322 3.441909 3.959494 6.373646 4.344367 0.000000 2.481176 5.694688 2.021790 1.025164 4.864923 3.766943 3.216423 5.261321 3.344662 4.399319 2.079385 6.092062 6.106951 5.549126 4.731946 4.630920 7.478155 7.488995 6.709867 6.055661 8.092714 6.934238 5.836705 5.861537 5.737740 4.216373 0.000000 8.160957 4.972171 6.521438 7.230571 7.165104 4.704266 5.248265 3.441973 5.732284 4.900666 7.045711 2.172114 3.918439 4.596378 5.530102 5.821809 1.095373 3.440127 4.972397 5.840866 2.180244 5.585234 2.498926 5.014278 4.526013 6.102252 8.209647 0.000000 7.473204 4.459740 6.914354 7.243512 5.972234 4.693864 5.698038 3.443694 5.283942 5.849991 6.631771 3.919804 2.172149 5.091372 7.158857 5.040226 3.440406 1.095588 5.875858 7.733580 2.181219 7.174624 5.015055 2.501028 4.140797 7.874361 8.227090 4.348533 0.000000 8.624130 7.604856 5.672655 6.875581 8.845412 5.307760 4.721906 4.818990 6.659757 3.444527 7.398568 4.695403 5.033982 2.170596 3.914375 7.653633 4.819280 5.131288 1.095408 3.438548 5.032100 2.179973 4.969498 5.531131 2.486466 5.008988 7.617423 5.175255 5.681583 0.000000 8.427525 8.549320 4.879593 6.191552 9.509049 5.923239 4.682359 6.216835 7.078357 3.449924 7.256428 5.800146 7.270422 3.921892 2.173334 8.374391 6.552920 7.871717 3.438783 1.095533 7.555486 2.181038 5.193287 7.818279 5.015337 2.507184 6.571896 6.590196 8.788149 4.347700 0.000000 8.740089 5.215663 7.594908 8.165040 7.297435 5.429094 6.254074 3.932793 6.303679 6.039854 7.736631 3.441706 3.440831 5.299573 7.041753 6.117658 2.181478 2.181372 5.720605 7.359052 1.095714 6.762409 4.345119 4.345987 4.727454 7.776798 9.187350 2.514621 2.514742 5.520958 8.279670 0.000000 9.504212 8.959974 6.051959 7.406813 10.165197 6.428526 5.435267 6.255413 7.774725 3.941129 8.261281 5.828864 6.915322 3.444556 3.441538 8.947977 6.143911 7.166514 2.181476 2.182361 6.810872 1.095683 5.616684 7.495780 4.339922 4.349247 7.968130 6.182189 7.898890 2.514698 2.516365 7.317605 0.000000 3.573884 2.539684 6.130425 5.255690 1.020030 4.587907 5.853807 4.964111 3.383901 7.202757 3.858395 5.895675 4.950819 7.700658 8.254098 2.056818 6.667789 5.863569 9.081583 9.553916 6.661869 9.927934 6.260601 4.575871 7.171621 8.170673 5.843735 7.509594 6.204575 9.604886 10.386987 7.501926 10.992409 0.000000 1.840702 3.232568 4.877597 3.798816 1.032560 3.975668 4.932987 4.852010 2.584325 6.395790 2.414905 5.944361 5.057289 7.065194 7.364844 2.088421 6.990666 6.263447 8.474518 8.725987 7.136270 9.222153 6.174321 4.553912 6.651734 7.182411 4.234692 7.881250 6.707586 9.101584 9.514711 8.110959 10.313020 1.795393 0.000000 0.3976942 0.2533730 0.1677263 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= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11203 LenP2D= 36456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.58D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.643144229762 -967.919631101455 0.723513128307 -968.646023683535 -0.726392582080 -968.965339155635 -0.319315472100 -969.010834077240 -0.045494921605 -969.047634114566 -0.036800037326 -969.050997224767 -0.003363110201 -969.051523399416 -0.000526174649 -969.051567833082 -0.000044433666 -969.051586623624 -0.000018790542 -969.051591031472 -0.000004407848 -969.051471593041 0.000119438431 -969.051470194627 0.000001398414 -969.051472295081 -0.000002100454 -969.051472361764 -0.000000066683 -969.051472407452 -0.000000045688 -969.051472410686 -0.000000003235 -969.051472410948 -0.000000000261 -969.051472411020 -0.000000000073 -969.051472411055 -0.000000000035 -969.051472411 20 9.654313096843e+02 -5.665613392317e+03 2.027813617184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.09364752e-01 1.26927068e-01 -7.80987024e-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 8 8 7 7 7 6 6 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 -0.077055998 -0.013614424 -0.006359270 0.004473462 0.040897720 0.055455818 0.017758029 -0.017850802 -0.003818485 -0.006736049 0.010162853 0.002523037 0.004055851 -0.006570626 0.000584832 0.020663415 -0.008579015 0.001790175 -0.002390856 0.012394339 -0.000039600 -0.004478486 -0.004383414 -0.000923511 -0.018982373 -0.005746340 0.001081468 -0.010411117 -0.002532668 -0.000097794 0.061157091 -0.005450724 0.000275642 0.001813330 -0.003779990 -0.005139681 -0.004929459 -0.000556163 0.012333334 -0.001505618 0.002920476 0.004118757 -0.001645816 -0.003742292 -0.003635268 -0.019871262 -0.026918710 -0.054076392 0.005247107 0.003740485 -0.007767658 -0.001343692 0.004333537 0.008439176 0.003956103 0.003769765 0.009307046 0.005413764 -0.003634995 -0.008770624 0.005061307 0.010126466 -0.000047424 0.010659442 0.001292177 0.000345566 0.000373725 -0.002096041 -0.003054129 0.003296580 0.000347174 -0.002053858 -0.001993903 0.000812815 0.002694560 -0.002797514 -0.001455777 -0.002757254 -0.002203425 0.007887303 0.000658908 0.002466950 0.001403530 -0.003553667 -0.000470029 0.002095302 0.003257088 0.001944608 0.001414847 0.003483102 0.002623835 -0.001190015 -0.003542475 0.002025635 0.004139724 0.000209204 0.004699668 0.000518640 0.000021750 -0.003084450 0.008882446 0.004351358 0.002210143 -0.009037605 -0.005293728 0.077055998 0.014553380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.072681184730 -969.072787108130 -0.000105923400 -969.072781705006 0.000005403124 -969.072788110150 -0.000006405144 -969.072911614264 -0.000123504114 -969.072911642662 -0.000000028399 -969.072911901819 -0.000000259156 -969.072912038285 -0.000000136466 -969.072912117426 -0.000000079141 -969.072912118289 -0.000000000863 -969.072912118401 -0.000000000112 -969.072912118485 -0.000000000084 -969.072912118453 0.000000000032 -969.072912118 13 9.643376994032e+02 -5.624208543744e+03 2.007745834439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 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 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0.46485 0.15786 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 O O N N N C C 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 -0.320706 -0.256175 0.016859 -0.414174 -0.630801 0.228278 -0.116906 0.343871 -0.057880 0.351763 0.176354 -0.365440 -0.389219 -0.368942 -0.376948 0.132110 -0.219442 -0.219591 -0.233952 -0.235058 -0.239438 -0.239166 0.242794 0.243912 0.260419 0.251476 0.357577 0.226773 0.227594 0.231050 0.229654 0.228352 0.231211 0.326505 0.377286 0.00000 1.01969987e+00 -3.09663837e-01 3.01782008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5918 -0.7871 0.7671 2.8152 -117.8969 -124.8883 -120.9479 3.3509 -4.7946 9.0177 3.3475 -3.6439 0.2965 3.3509 -4.7946 9.0177 -2.1926 -35.8806 57.7546 20.0601 10.3178 20.8629 0.3738 -8.9344 20.1658 0.5075 -4224.2191 -2790.4550 -569.6179 -212.0811 -59.5177 278.7626 -126.4361 -50.0094 -204.4327 -1378.3387 -911.0213 -550.6093 -33.0174 -62.7888 31.0747 0 -969.0729121 4.549E-9 9.317E-5 2.4887613,-2.7091721,0.2204109,2.4912857,-3.5647049,6.7044182 C01 [X(C17H13N3O2)] 1.0196999 -0.3096638 0.301782 @ -0.000293981 -0.000046651 0.000099964 -0.000054514 0.000064596 0.000073778 -0.000011747 -0.000075807 -0.000000471 -0.000039477 -0.000010194 0.000040853 -0.000115976 0.000193059 -0.000002051 -0.000047282 -0.000021931 0.000064245 0.000002359 0.000166667 0.000121698 0.000040969 -0.000126204 -0.000050228 -0.000141154 0.000062362 0.000178620 0.000068139 -0.000081077 -0.000176672 0.000418413 0.000176565 -0.000248108 -0.000015332 -0.000063182 0.000006337 0.000076475 0.000096101 -0.000015120 0.000027687 0.000016875 0.000083416 -0.000087110 0.000022382 0.000039288 0.000028426 -0.000302041 -0.000279830 0.000023403 0.000080762 0.000101224 -0.000057187 -0.000038027 0.000037990 -0.000090744 0.000024740 0.000018430 0.000049706 0.000026366 0.000051061 0.000025716 -0.000019297 -0.000080901 0.000003114 -0.000029662 -0.000060978 0.000016289 -0.000008750 0.000001153 0.000033792 -0.000015813 0.000014077 -0.000029407 0.000022601 -0.000048711 0.000009757 0.000004333 -0.000002997 0.000008312 -0.000003754 -0.000006235 -0.000001975 -0.000009423 -0.000016810 0.000015581 0.000012306 -0.000009369 0.000020098 -0.000009290 -0.000001873 -0.000004370 0.000002918 -0.000001479 -0.000004239 0.000000734 -0.000012706 -0.000006948 -0.000011457 0.000017182 0.000037733 0.000051569 0.000026259 0.000095475 -0.000152377 0.000038962 278.20079999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000254399 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22743.inp" -scrdir="/scratch/" chk=000254399-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 000254399 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 16 16 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 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 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| 0.000469 0.000110 0.028508 0.008843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.816342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.0521131970 246 580 246 76 76 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 35 35 35 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259793 0.000000 3.603006 5.138693 0.000000 2.307546 4.804334 1.362639 0.000000 2.672923 2.325710 5.140068 4.254804 0.000000 3.700300 2.960462 2.464352 2.742017 3.739657 0.000000 4.115929 4.388967 1.351980 2.312167 4.927022 1.466653 0.000000 5.000034 2.791254 3.805988 4.237039 4.329859 1.496858 2.553786 0.000000 2.475875 2.449110 2.865900 2.414547 2.452094 1.406565 2.477075 2.538283 0.000000 5.597359 5.455449 2.378834 3.638915 6.317635 2.626769 1.495783 3.050180 3.882080 0.000000 1.280549 3.720248 2.493289 1.407474 2.855289 2.488033 2.847086 3.879426 1.473439 4.336785 0.000000 6.052157 3.459087 4.474522 5.094813 5.360188 2.534031 3.198321 1.417192 3.622325 3.240675 4.901353 0.000000 5.523478 3.020850 4.801036 5.106537 4.447081 2.523328 3.612808 1.418637 3.209055 4.043374 4.560844 2.447211 0.000000 6.501059 5.823522 3.587040 4.749892 6.876731 3.232008 2.554644 3.100549 4.577052 1.420113 5.256736 3.275427 3.682042 0.000000 6.352016 6.523037 2.849771 4.182562 7.359309 3.786572 2.509898 4.279927 4.917967 1.420989 5.141870 4.159537 5.390760 2.446002 0.000000 3.020591 1.269672 4.378690 3.807457 1.378367 2.561254 3.890682 3.007306 1.526014 5.181876 2.579483 3.983509 3.314838 5.704110 6.249983 0.000000 7.312488 4.161449 5.831204 6.472362 6.283606 3.827170 4.517276 2.452294 4.846977 4.332079 6.206979 1.410224 2.823104 3.985882 5.200903 4.944239 0.000000 6.886226 3.819821 6.080753 6.480541 5.537188 3.819941 4.814347 2.453544 4.551053 4.951108 5.944712 2.824222 1.409745 4.311912 6.219432 4.434362 2.445734 0.000000 7.863462 7.106096 4.732286 5.991761 8.274888 4.608827 3.841582 4.333427 5.971843 2.456419 6.617073 4.198261 4.829206 1.411208 2.819006 7.076098 4.603371 5.168650 0.000000 7.742368 7.687195 4.205249 5.556045 8.679236 5.013234 3.814249 5.240457 6.237000 2.460668 6.527787 4.915656 6.228958 2.826372 1.410409 7.521744 5.683317 6.838254 2.443679 0.000000 7.679390 4.324627 6.521584 7.070007 6.367847 4.333408 5.188178 2.837085 5.230482 5.077912 6.653480 2.448642 2.448074 4.451081 6.143944 5.140407 1.414107 1.414697 5.070085 6.601905 0.000000 8.414376 7.946365 4.988893 6.337265 9.088157 5.352150 4.339674 5.266776 6.687300 2.845458 7.168078 4.935393 5.997915 2.452076 2.447785 7.884805 5.421152 6.388138 1.413832 1.414523 6.130289 0.000000 6.061971 3.903267 4.213758 4.903556 5.681313 2.748292 3.084367 2.179260 3.804841 3.061963 4.892697 1.095252 3.440496 3.462154 3.649600 4.323185 2.174725 3.919473 4.290715 4.439697 3.440072 4.721222 0.000000 5.082489 3.187124 4.808436 4.922403 4.040348 2.728286 3.810616 2.179771 3.071641 4.446188 4.263960 3.440052 1.095952 4.127132 5.849181 3.160013 3.918984 2.175954 5.344418 6.762352 3.441065 6.554343 4.345824 0.000000 6.314622 5.351325 3.920517 4.873046 6.396860 3.025083 2.789726 2.661954 4.292505 2.185654 5.124849 3.149082 2.854951 1.093539 3.442352 5.262361 3.730109 3.470318 2.168428 3.919805 3.869376 3.437273 3.660441 3.206901 0.000000 6.013987 6.612624 2.606840 3.813069 7.266113 3.987709 2.693763 4.734058 4.893916 2.173542 4.888074 4.636272 5.961641 3.434662 1.094751 6.246237 5.802522 6.899733 3.913666 2.178872 6.837322 3.441909 3.959493 6.373646 4.344367 0.000000 2.481175 5.694687 2.021790 1.025163 4.864922 3.766942 3.216423 5.261321 3.344662 4.399318 2.079385 6.092062 6.106951 5.549126 4.731946 4.630920 7.478154 7.488995 6.709866 6.055660 8.092714 6.934238 5.836704 5.861536 5.737740 4.216373 0.000000 8.160957 4.972171 6.521438 7.230572 7.165104 4.704267 5.248265 3.441973 5.732284 4.900667 7.045711 2.172115 3.918438 4.596378 5.530102 5.821810 1.095373 3.440126 4.972397 5.840866 2.180244 5.585234 2.498926 5.014278 4.526013 6.102253 8.209647 0.000000 7.473204 4.459740 6.914354 7.243512 5.972234 4.693864 5.698038 3.443694 5.283942 5.849991 6.631771 3.919803 2.172150 5.091372 7.158857 5.040227 3.440406 1.095588 5.875857 7.733580 2.181219 7.174624 5.015055 2.501028 4.140797 7.874361 8.227089 4.348533 0.000000 8.624129 7.604856 5.672654 6.875580 8.845412 5.307760 4.721905 4.818990 6.659757 3.444526 7.398567 4.695403 5.033981 2.170596 3.914375 7.653633 4.819280 5.131288 1.095407 3.438548 5.032101 2.179973 4.969497 5.531130 2.486465 5.008988 7.617422 5.175255 5.681582 0.000000 8.427524 8.549321 4.879594 6.191553 9.509049 5.923240 4.682359 6.216835 7.078357 3.449925 7.256429 5.800146 7.270422 3.921892 2.173335 8.374392 6.552919 7.871717 3.438784 1.095533 7.555486 2.181038 5.193287 7.818279 5.015336 2.507184 6.571896 6.590197 8.788149 4.347700 0.000000 8.740088 5.215662 7.594907 8.165039 7.297435 5.429094 6.254074 3.932792 6.303679 6.039854 7.736630 3.441706 3.440831 5.299573 7.041753 6.117658 2.181478 2.181371 5.720604 7.359051 1.095713 6.762409 4.345119 4.345986 4.727453 7.776798 9.187349 2.514620 2.514742 5.520958 8.279670 0.000000 9.504212 8.959974 6.051959 7.406813 10.165197 6.428526 5.435267 6.255413 7.774725 3.941130 8.261282 5.828863 6.915321 3.444556 3.441538 8.947977 6.143911 7.166514 2.181476 2.182361 6.810872 1.095683 5.616683 7.495780 4.339922 4.349247 7.968130 6.182189 7.898889 2.514697 2.516364 7.317604 0.000000 3.573885 2.539684 6.130424 5.255690 1.020030 4.587907 5.853807 4.964111 3.383901 7.202757 3.858395 5.895675 4.950819 7.700658 8.254098 2.056817 6.667789 5.863569 9.081583 9.553916 6.661869 9.927933 6.260601 4.575870 7.171620 8.170673 5.843735 7.509593 6.204575 9.604885 10.386987 7.501924 10.992408 0.000000 1.840702 3.232568 4.877596 3.798816 1.032560 3.975668 4.932987 4.852010 2.584325 6.395789 2.414904 5.944361 5.057289 7.065193 7.364844 2.088421 6.990666 6.263447 8.474517 8.725987 7.136270 9.222153 6.174322 4.553911 6.651734 7.182410 4.234692 7.881250 6.707586 9.101583 9.514711 8.110958 10.313020 1.795393 0.000000 C17H13N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,8,10,6,9,7,16,11,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:35O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s1s4s9;s8;s8;s10;s10;s2s5s9;s12;s13;s14;s15;s17s18;s19s20;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3976942 0.2533730 0.1677263 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= 12561 NPrTT= 65481 LenC2= 11203 LenP2D= 36456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.58D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.664172018600 -968.650238518035 0.013933500565 -968.718219330838 -0.067980812803 -966.817104738379 1.901114592459 -968.946552264672 -2.129447526293 -968.878170102215 0.068382162457 -968.998416683355 -0.120246581140 -969.068327305988 -0.069910622633 -969.072178178629 -0.003850872641 -969.072971963010 -0.000793784382 -969.073024023221 -0.000052060210 -969.073039607843 -0.000015584622 -969.072921122114 0.000118485728 -969.072908898163 0.000012223952 -969.072922078653 -0.000013180491 -969.072922508425 -0.000000429772 -969.072922584322 -0.000000075896 -969.072922599048 -0.000000014727 -969.072922599301 -0.000000000253 -969.072922599413 -0.000000000111 -969.072922599416 -0.000000000003 -969.072922599 21 9.643375780335e+02 -5.624208248129e+03 2.007745634299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062735. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 7.13D+02 1.33D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.47D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.20D-01 7.24D-02. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.02D-03 2.47D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.02D-07 4.17D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.04D-11 3.96D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.04D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.134 -22.526 234.568 -16.831 -14.380 130.329 552.679 -82.294 496.800 -60.816 -38.472 269.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3616.500S 2018-02-14T09:56:38.000+01:00 -18.75918 -18.73034 -14.09949 -14.07239 -14.00953 -10.03045 -10.00967 -9.97723 -9.96745 -9.95598 -9.93163 -9.92853 -9.91609 -9.91559 -9.91495 -9.91464 -9.91425 -9.91195 -9.91094 -9.91084 -9.91009 -9.90951 -0.99697 -0.94988 -0.94204 -0.82178 -0.81481 -0.78971 -0.77663 -0.76183 -0.69723 -0.69143 -0.68289 -0.67935 -0.63735 -0.61930 -0.58011 -0.55710 -0.55139 -0.54223 -0.53716 -0.51162 -0.49932 -0.47995 -0.47549 -0.46242 -0.43733 -0.43368 -0.42340 -0.41650 -0.40723 -0.40352 -0.39182 -0.38744 -0.38147 -0.37846 -0.37126 -0.36490 -0.34865 -0.34454 -0.33198 -0.32647 -0.31902 -0.31237 -0.31137 -0.30860 -0.28889 -0.27942 -0.25122 -0.23706 -0.23300 -0.22933 -0.22577 -0.22074 -0.21551 -0.19712 -0.12337 -0.07780 -0.04792 -0.04132 -0.03797 -0.03645 -0.01052 0.05105 0.06255 0.08237 0.08669 0.08926 0.09321 0.09666 0.11018 0.12362 0.12806 0.13358 0.13572 0.13860 0.14033 0.14553 0.15282 0.15579 0.16060 0.16832 0.17357 0.18728 0.19705 0.19921 0.20645 0.21136 0.21761 0.22752 0.23680 0.24237 0.24871 0.25881 0.26452 0.26741 0.27584 0.27852 0.29115 0.29720 0.30041 0.30265 0.30586 0.32069 0.33225 0.33475 0.33879 0.34070 0.34727 0.35048 0.35503 0.36561 0.37025 0.37352 0.37602 0.38407 0.39262 0.39497 0.40194 0.40479 0.40912 0.41214 0.42166 0.42549 0.42723 0.43589 0.44308 0.44335 0.45368 0.45790 0.46435 0.47650 0.48264 0.48616 0.49438 0.50114 0.50667 0.51436 0.52820 0.54378 0.55170 0.56899 0.57729 0.58138 0.58759 0.60785 0.61625 0.61801 0.62240 0.63594 0.64459 0.65824 0.65982 0.66800 0.68670 0.68923 0.69854 0.71740 0.72259 0.75416 0.77051 0.77409 0.78240 0.81731 0.82914 0.84060 0.86127 0.86340 0.88812 0.90409 0.92002 0.92478 0.93363 0.94700 0.96316 0.96738 0.98075 0.99165 1.01196 1.02548 1.04428 1.04968 1.06795 1.07129 1.10682 1.11325 1.12666 1.13701 1.16390 1.18348 1.18642 1.21812 1.22673 1.26570 1.27466 1.32237 1.33249 1.35919 1.39604 1.46284 1.49735 1.51125 1.68710 1.74534 22.24880 22.40779 22.44797 22.52963 22.53413 22.54565 22.55653 22.56651 22.60021 22.62372 22.66540 22.67232 22.68119 22.68931 22.75504 22.77202 22.77721 31.38621 31.46934 31.51305 41.54649 41.58096 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 O O N N N C C 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 -0.320725 -0.256171 0.016902 -0.414224 -0.630853 0.228396 -0.117034 0.343928 -0.058000 0.351329 0.176465 -0.365464 -0.389118 -0.368761 -0.376892 0.132193 -0.219470 -0.219573 -0.233953 -0.235070 -0.239402 -0.239120 0.242784 0.243947 0.260461 0.251456 0.357576 0.226767 0.227580 0.231048 0.229670 0.228331 0.231194 0.326508 0.377293 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 O O N N N C C C C C C C C C C C C C C C C C -0.320725 -0.256171 0.016902 -0.056648 0.072949 0.228396 -0.117034 0.343928 -0.058000 0.351329 0.176465 -0.122681 -0.145171 -0.108300 -0.125436 0.132193 0.007297 0.008007 -0.002904 -0.005399 -0.011071 -0.007926 0.00000 -1.04290219e+00 -1.75052937e-01 -3.30215338e-01 2.84134456e+02 -2.25263072e+01 2.34567968e+02 -1.68309515e+01 -1.43797556e+01 1.30329359e+02 -5.9844 -0.0004 -0.0002 0.0005 3.3701 6.5943 33.4855 43.0535 44.2995 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 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 33.4271 43.0181 44.2604 67.7761 73.9118 82.9714 105.0661 126.0203 185.8792 217.1256 229.4888 253.4199 284.8740 314.2364 336.7729 372.4935 396.4299 399.6403 403.1182 426.9783 499.2509 507.6098 522.1928 563.3012 600.8208 605.4411 610.9674 613.3222 619.1040 657.7340 659.7783 697.2014 700.3785 723.2380 727.8035 757.1482 767.5173 769.6624 796.4671 802.6590 822.9943 848.6900 850.6808 907.9000 920.5839 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