Gaussian 09 GINC-KIMIK2033 CBGUSER 000252926 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10449999999997 0 1 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27049.inp" -scrdir="/scratch/" chk=000252926.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 000252926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 10 11 13 13 13 11 12 6 11 16 6 10 12 21 22 8 9 10 12 9 14 15 17 13 18 19 20 1.2026 1.2204 1.4155 1.4378 1.0224 1.3723 1.3518 1.3975 1.0032 1.0095 1.4199 1.4067 1.408 1.4863 1.3897 1.0858 1.0952 1.0994 1.5036 1.0987 1.1042 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 6 12 12 21 3 3 4 9 9 10 6 6 9 7 7 8 4 4 7 1 1 3 2 2 5 11 11 11 18 18 19 3 3 3 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 13 13 13 11 16 16 10 21 22 22 4 8 8 10 12 12 9 14 14 8 15 15 7 17 17 3 13 13 5 7 7 18 19 20 19 20 20 125.8398 115.6076 118.5518 118.1075 123.3164 119.0999 116.2699 118.3679 119.2208 122.382 118.4332 118.4657 123.0476 118.2448 121.2286 120.5246 119.8794 119.4404 120.6802 122.8745 115.337 121.7789 122.8293 124.9929 112.1323 119.4886 123.9726 116.5386 112.5932 109.622 112.7877 106.6677 108.1623 106.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 6 6 16 16 10 10 6 6 21 21 22 22 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 6 6 14 14 1 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 6 6 11 11 11 11 6 6 10 10 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 13 4 8 4 8 1 13 1 13 3 8 7 17 2 7 2 7 9 14 9 14 8 15 8 15 4 17 4 17 2 5 2 5 7 15 7 15 18 19 20 18 19 20 -21.1955 160.7252 158.4622 -19.617 -14.8092 167.5345 165.5421 -12.1141 179.5762 -2.4088 0.1925 179.0766 -169.4005 10.7313 -2.9907 177.141 -179.8316 -0.3383 2.1697 -178.337 -2.3532 177.5617 -179.7754 0.1395 2.1706 -176.643 179.4669 0.6534 34.4423 -145.696 -142.8532 37.0085 0.2968 -179.617 -179.2001 0.8861 123.5796 5.0137 -113.6674 -58.8245 -177.3903 63.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4228 LenP2D= 14585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.27D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00141 0.00244 0.01160 0.01336 0.01370 0.01648 0.01737 0.01804 0.02028 0.02059 0.02111 0.02156 0.02179 0.03329 0.04721 0.05082 0.06955 0.07566 0.14729 0.15602 0.15729 0.15946 0.16039 0.16047 0.16114 0.16364 0.16677 0.21424 0.22219 0.23287 0.23649 0.24166 0.24778 0.25234 0.26323 0.26796 0.28065 0.32537 0.33376 0.33648 0.33781 0.33968 0.34213 0.34536 0.35438 0.37375 0.39807 0.42422 0.43646 0.44005 0.44047 0.44900 0.46070 0.46401 0.48055 0.49332 0.53278 0.88284 0.98562 RFO step: Lambda=-1.00627651D-09. 1 2 3 0.00091632 0.00000105 0.00000000 0.00000101 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36908 2.40156 2.67155 2.67952 1.93189 2.57363 2.57011 2.61871 1.92300 1.92623 2.69786 2.68517 2.67832 2.84148 2.64792 2.07067 2.06820 2.07444 2.89384 2.08944 2.08033 2.08802 2.25624 2.00793 2.01772 2.05318 2.15134 2.05202 2.07729 2.07598 2.06717 2.13958 2.04357 2.05910 2.18015 2.07035 2.10629 2.10647 2.08989 2.06510 2.12818 2.16889 1.99010 2.12356 2.17340 2.13994 1.96979 2.11899 2.11981 2.04437 1.90385 1.89857 1.98634 1.87974 1.88727 1.90529 -0.34851 2.82469 2.85064 -0.25936 -0.10251 3.02762 2.98126 -0.17179 3.13678 -0.03779 0.01184 3.11548 -3.04327 0.09336 0.02088 -3.12567 3.13562 -0.01843 0.02684 -3.12721 -0.03432 3.11206 3.13498 -0.00183 0.02389 -3.07697 3.13565 0.03479 0.20902 -2.92761 -2.90249 0.24407 0.01088 -3.13568 -3.11825 0.01837 1.46464 -0.58129 -2.70956 -1.66575 2.57151 0.44324 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00013 0.00002 0.00016 -0.00008 -0.00001 0.00002 -0.00050 -0.00045 -0.00043 -0.00038 -0.00017 -0.00025 -0.00023 -0.00032 0.00003 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00007 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00219 -0.00203 -0.00218 -0.00211 -0.00195 -0.00210 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00017 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00015 0.00002 0.00018 -0.00008 0.00001 0.00001 -0.00049 -0.00046 -0.00039 -0.00036 -0.00013 -0.00021 -0.00023 -0.00032 0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00004 -0.00007 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00004 0.00005 0.00001 0.00000 0.00004 0.00003 -0.00235 -0.00218 -0.00233 -0.00227 -0.00210 -0.00225 2.36908 2.40155 2.67156 2.67951 1.93189 2.57365 2.57011 2.61871 1.92300 1.92624 2.69784 2.68516 2.67832 2.84148 2.64793 2.07067 2.06820 2.07445 2.89382 2.08943 2.08035 2.08801 2.25620 2.00795 2.01775 2.05319 2.15134 2.05202 2.07728 2.07596 2.06719 2.13958 2.04357 2.05911 2.18014 2.07035 2.10630 2.10647 2.08990 2.06511 2.12817 2.16888 1.99011 2.12355 2.17339 2.13987 1.96987 2.11900 2.11982 2.04436 1.90370 1.89858 1.98652 1.87966 1.88728 1.90531 -0.34900 2.82422 2.85025 -0.25972 -0.10264 3.02741 2.98103 -0.17210 3.13680 -0.03780 0.01185 3.11550 -3.04330 0.09332 0.02089 -3.12568 3.13558 -0.01850 0.02684 -3.12724 -0.03433 3.11206 3.13497 -0.00182 0.02389 -3.07699 3.13564 0.03477 0.20906 -2.92756 -2.90246 0.24412 0.01089 -3.13568 -3.11821 0.01841 1.46229 -0.58347 -2.71189 -1.66802 2.56941 0.44099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.005278 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.588466e-09 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 1 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 10 11 13 13 13 11 12 6 11 16 6 10 12 21 22 8 9 10 12 9 14 15 17 13 18 19 20 1.2537 1.2709 1.4137 1.4179 1.0223 1.3619 1.36 1.3858 1.0176 1.0193 1.4276 1.4209 1.4173 1.5036 1.4012 1.0958 1.0944 1.0977 1.5314 1.1057 1.1009 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 6 12 12 21 3 3 4 9 9 10 6 6 9 7 7 8 4 4 7 1 1 3 2 2 5 11 11 11 18 18 19 3 3 3 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 13 13 13 11 16 16 10 21 22 22 4 8 8 10 12 12 9 14 14 8 15 15 7 17 17 3 13 13 5 7 7 18 19 20 19 20 20 129.2732 115.0461 115.6069 117.6388 123.2625 117.5721 119.0197 118.945 118.4398 122.5891 117.0878 117.978 124.9132 118.6223 120.6818 120.692 119.742 118.3215 121.9359 124.2681 114.0241 121.6712 124.5264 122.6095 112.8607 121.4094 121.4562 117.1337 109.0826 108.7798 113.809 107.7011 108.1324 109.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 16 16 6 6 16 16 10 10 6 6 21 21 22 22 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 6 6 14 14 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 6 6 6 6 11 11 11 11 6 6 10 10 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 4 8 4 8 1 13 1 13 3 8 7 17 2 7 2 7 9 14 9 14 8 15 8 15 4 17 4 17 2 5 2 5 7 15 7 15 18 19 20 18 19 -19.9679 161.8425 163.3296 -14.86 -5.8736 173.47 170.8137 -9.8427 179.7242 -2.1652 0.6781 178.5037 -174.3665 5.3492 1.1965 -179.0877 179.6577 -1.0561 1.5381 -179.1757 -1.9666 178.3078 179.6208 -0.1048 1.3691 -176.2973 179.6594 1.9931 11.976 -167.7397 -166.3005 13.9839 0.6235 -179.6611 -178.6626 1.0527 83.9177 -33.3052 -155.2461 -95.4403 147.3368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.523180 0.000000 2.321240 6.418691 0.000000 2.833474 4.762080 2.394255 0.000000 6.812082 2.262991 6.421366 4.302188 0.000000 2.934894 5.025624 1.415468 1.372267 5.040874 0.000000 5.134165 2.392820 4.178102 2.424005 2.453184 2.762660 0.000000 4.275605 4.288220 2.445829 2.446716 4.816929 1.419927 2.420300 0.000000 5.206609 2.923615 3.703364 2.813667 3.658043 2.411497 1.406659 1.389747 0.000000 4.074698 3.597471 3.624104 1.351750 2.980827 2.336278 1.407982 2.770037 2.418081 0.000000 1.202570 7.496988 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85920 0.97880 0.82840 1.32757 1.08654 0.99317 0.40260 0.20569 0.33249 1.13243 0.85927 0.96984 0.84074 1.20144 1.16654 1.04520 0.32536 0.34028 0.35178 1.15918 0.83109 0.82413 0.75027 0.95901 0.98064 1.17075 0.12446 0.15612 0.49529 1.15973 0.83030 0.88852 0.74302 1.04039 1.03720 0.85432 0.04673 0.11846 0.27171 1.15914 0.83129 0.82797 0.72235 0.99654 1.00910 1.14002 0.23254 0.24451 0.47018 1.17441 0.81420 0.77575 0.26971 0.84826 0.90281 0.79534 -0.04875 0.06049 0.17491 1.17428 0.81400 0.75649 0.40838 0.90646 0.91975 0.81414 -0.09869 -0.20937 0.21258 1.17430 0.81413 0.75029 0.50734 0.92544 0.92349 0.79923 0.04388 0.16477 0.24914 1.17440 0.81402 0.75938 0.53281 0.94434 0.93113 0.73666 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AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.711745 0.000000 2.365857 6.442970 0.000000 2.922394 4.870431 2.391033 0.000000 7.031348 2.317542 6.478999 4.317819 0.000000 3.026002 5.059968 1.413725 1.361906 5.093116 0.000000 5.294730 2.422894 4.203803 2.455449 2.466153 2.790126 0.000000 4.389505 4.247023 2.441138 2.446919 4.898318 1.427644 2.440890 0.000000 5.356092 2.848993 3.714960 2.833792 3.738015 2.432722 1.420931 1.401218 0.000000 4.192324 3.720584 3.623493 1.360046 2.962055 2.328738 1.417308 2.762145 2.421133 0.000000 1.253661 7.580965 1.417940 2.998265 7.277178 2.558720 5.223872 3.787720 4.971752 4.347726 0.000000 6.694078 1.270851 5.707036 3.849592 1.385764 4.293493 1.503646 3.799391 2.506924 2.590203 6.707547 0.000000 2.446611 8.891737 2.458194 4.461832 8.750794 3.835697 6.602324 4.858735 6.169939 5.811917 1.531353 8.102511 0.000000 4.885812 4.918423 2.677062 3.430351 5.868337 2.198935 3.440775 1.095753 2.175198 3.857468 4.061379 4.680805 4.842787 0.000000 6.395668 2.495298 4.622689 3.927812 4.030866 3.443549 2.166198 2.187149 1.094442 3.411128 5.938509 2.670553 7.045163 2.539537 0.000000 3.225408 6.771350 1.022314 3.266685 7.116488 2.065781 4.722755 2.562985 3.951205 4.382796 2.075737 6.197758 2.510601 2.369464 4.691468 0.000000 4.545366 4.110675 4.456671 2.066502 2.713007 3.290443 2.201725 3.857648 3.435906 1.097749 4.944859 2.870098 6.432121 4.952282 4.345239 5.300340 0.000000 2.927482 9.278187 3.004911 4.799944 9.099989 4.300674 6.997572 5.364043 6.634167 6.141162 2.162103 8.480237 1.105682 5.393014 7.525426 3.047512 6.683489 0.000000 2.631033 9.674979 3.320140 5.139760 9.391764 4.636335 7.345775 5.700086 6.982384 6.483917 2.154616 8.830959 1.100862 5.702420 7.872588 3.459561 7.024764 1.781744 0.000000 3.333846 8.934348 2.595148 4.902434 9.069948 3.997739 6.777734 4.735813 6.119746 6.196171 2.220820 8.276488 1.104933 4.472268 6.872525 2.208370 6.951971 1.789925 1.797617 0.000000 6.469307 3.244934 6.249244 3.954473 1.017608 4.934134 2.676281 5.020126 4.063373 2.663993 6.870782 2.121968 8.379579 6.060287 4.575407 6.998760 2.109591 8.719727 8.944045 8.807976 0.000000 8.041582 2.526457 7.480464 5.334336 1.019319 6.085939 3.390213 5.800586 4.557423 3.976568 8.296051 2.065667 9.767237 6.722493 4.671927 8.090603 3.672645 10.109482 10.410012 10.072280 1.755254 0.000000 2.5964848 0.3427657 0.3055659 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4214 LenP2D= 14527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.23D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.886234143690 -623.662739547444 0.223494596246 -624.073678317162 -0.410938769718 -624.141646580537 -0.067968263375 -624.181452829793 -0.039806249256 -624.188293666303 -0.006840836510 -624.189564991963 -0.001271325660 -624.189633013415 -0.000068021452 -624.189641417229 -0.000008403814 -624.189642688627 -0.000001271398 -624.189691992582 -0.000049303955 -624.189691935871 0.000000056711 -624.189692074037 -0.000000138165 -624.189692092022 -0.000000017985 -624.189692099123 -0.000000007101 -624.189692099644 -0.000000000521 -624.189692099678 -0.000000000034 -624.189692099684 -0.000000000006 -624.189692100 18 6.218601314263e+02 -2.926515176493e+03 9.463678157792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24722698e-01 -8.50530587e-01 5.22407996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011162042 0.071208478 0.020991523 0.041397701 -0.053161777 -0.023068150 0.003737602 0.005337076 -0.002738111 -0.010706881 -0.005361901 -0.000251823 -0.006562442 -0.002377525 -0.000262127 -0.003086921 0.006899011 -0.001393409 0.004914621 0.004593052 0.000866064 -0.005874426 0.000987792 -0.000316000 0.007240889 -0.008536904 -0.000395260 -0.001622653 0.003293381 0.002532592 0.000918573 -0.069331871 -0.015856374 -0.021504330 0.050636357 0.019813778 -0.019700512 0.003192908 -0.004014700 -0.003176758 -0.005495276 0.001950247 0.000590705 0.001015490 -0.000502784 -0.002343885 0.000989192 -0.000184176 0.000309647 -0.002064231 -0.000191683 0.002255322 -0.003076287 -0.003619573 0.002948100 0.000250754 0.001072838 0.001227161 -0.005117268 0.003553600 -0.011919600 0.008053144 0.005764526 0.009796044 -0.001933596 -0.003750995 0.071208478 0.017674353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -624.200945709826 -624.200977487105 -0.000031777280 -624.201026159837 -0.000048672731 -624.201020785697 0.000005374140 -624.201026598520 -0.000005812823 -624.201026798073 -0.000000199552 -624.201026822337 -0.000000024265 -624.201026823282 -0.000000000945 -624.201026823524 -0.000000000242 -624.201026823551 -0.000000000027 -624.201026823546 0.000000000005 -624.201026824 11 6.213345877967e+02 -2.911936541123e+03 9.393340742846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.745983 -18.738682 -14.054794 -14.029741 -14.011260 -10.018865 -10.015658 -10.001103 -9.957632 -9.936156 -9.935795 -9.934880 -9.913325 -0.961983 -0.951209 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0.77670 0.26754 0.84385 0.90929 0.79653 -0.05114 0.07027 0.18276 1.17433 0.81401 0.75487 0.43748 0.89635 0.91729 0.80470 -0.09579 -0.22447 0.22763 1.17433 0.81414 0.74928 0.52527 0.92269 0.91791 0.79386 0.04773 0.14963 0.25384 1.17443 0.81402 0.76029 0.54541 0.94067 0.93824 0.71918 0.04421 0.11063 0.20229 1.17440 0.81406 0.76226 0.54477 0.87230 0.95264 0.76109 0.18835 0.17701 0.21790 1.17460 0.81420 0.79595 0.24426 0.87946 0.84936 0.73157 0.08921 0.05015 0.15218 1.17456 0.81404 0.79246 0.23826 0.90819 0.83857 0.73435 0.13172 0.04159 0.17003 1.17420 0.81432 0.72660 0.71799 0.88229 0.91639 0.93800 0.16863 0.20024 0.24379 0.51321 0.25712 0.50753 0.20549 0.49649 0.19484 0.51797 0.24805 0.50262 0.23946 0.50431 0.23184 0.51012 0.27741 0.49314 0.18084 0.48724 0.17272 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 O O N N N C C C C C C C C H H H H H H H H H -0.187607 -0.278763 -0.425936 0.026801 -0.633298 0.215591 0.293598 -0.348683 -0.249377 -0.464789 0.219064 0.156239 -0.782446 0.229674 0.286985 0.308667 0.233986 0.257918 0.263847 0.212467 0.326020 0.340041 0.00000 -6.31996378e-01 -7.25162197e-01 -3.56995530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6064 -1.8432 -0.0907 2.4466 -73.2508 -69.0735 -78.0389 29.3064 3.3895 -1.6458 0.2036 4.3809 -4.5845 29.3064 3.3895 -1.6458 -67.9946 -4.2452 -2.8660 32.0383 28.8345 -4.3040 -0.8166 0.9756 0.6622 2.5090 -3529.5485 -484.4028 -99.9609 365.5706 66.2025 52.4244 -1.2601 27.6963 9.2677 -680.6236 -645.0744 -117.3264 -9.7924 18.9196 -23.2021 0 -624.2010268 5.545E-9 3.937E-6 0.1513667,3.2571155,-3.4084823,21.7885993,2.5199808,-1.2236274 C01 [X(C8H9N3O2)] -0.6319964 -0.7251622 -0.0356996 @ -0.000003424 -0.000002842 -0.000009636 -0.000004368 0.000007276 0.000002773 0.000000161 0.000001337 -0.000000940 0.000007447 0.000003491 -0.000004199 -0.000003640 -0.000003374 -0.000002659 -0.000003791 -0.000009997 0.000000855 -0.000000559 0.000002069 0.000000203 -0.000004755 0.000001662 0.000003067 0.000002545 0.000003306 0.000004259 -0.000001002 -0.000001301 -0.000003300 0.000000193 0.000005939 0.000010690 0.000004903 -0.000007088 -0.000002208 0.000003271 -0.000002999 -0.000001470 0.000001281 0.000001137 0.000007103 -0.000001088 0.000000329 0.000005779 0.000000893 -0.000000470 0.000005530 0.000002175 -0.000000369 -0.000005419 0.000001163 -0.000000992 -0.000000216 0.000001371 0.000001540 -0.000001431 -0.000004081 0.000000636 0.000002547 0.000001112 0.000000735 -0.000007185 0.000000194 -0.000000022 -0.000004143 170.10449999999997 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000252926 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28069.inp" -scrdir="/scratch/" chk=000252926-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 000252926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000045 0.000014 0.030796 0.008277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.023331e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.0668447127 148 348 148 47 47 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 22 22 22 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 0 170.10449999999997 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.711746 0.000000 2.365858 6.442969 0.000000 2.922394 4.870431 2.391033 0.000000 7.031349 2.317542 6.478999 4.317820 0.000000 3.026003 5.059968 1.413725 1.361907 5.093116 0.000000 5.294730 2.422895 4.203802 2.455448 2.466154 2.790126 0.000000 4.389505 4.247023 2.441138 2.446919 4.898319 1.427644 2.440890 0.000000 5.356092 2.848993 3.714960 2.833792 3.738015 2.432723 1.420930 1.401219 0.000000 4.192325 3.720585 3.623493 1.360046 2.962056 2.328739 1.417309 2.762145 2.421133 0.000000 1.253662 7.580964 1.417940 2.998265 7.277178 2.558719 5.223871 3.787719 4.971752 4.347725 0.000000 6.694078 1.270851 5.707036 3.849593 1.385764 4.293494 1.503646 3.799391 2.506924 2.590203 6.707547 0.000000 2.446611 8.891737 2.458194 4.461832 8.750794 3.835696 6.602324 4.858734 6.169939 5.811917 1.531354 8.102512 0.000000 4.885813 4.918423 2.677062 3.430352 5.868337 2.198936 3.440775 1.095753 2.175198 3.857469 4.061379 4.680806 4.842787 0.000000 6.395668 2.495298 4.622688 3.927812 4.030866 3.443549 2.166197 2.187149 1.094442 3.411128 5.938508 2.670553 7.045163 2.539536 0.000000 3.225409 6.771350 1.022315 3.266685 7.116488 2.065780 4.722754 2.562985 3.951205 4.382796 2.075736 6.197758 2.510601 2.369464 4.691467 0.000000 4.545366 4.110675 4.456670 2.066501 2.713008 3.290443 2.201725 3.857647 3.435906 1.097748 4.944858 2.870099 6.432121 4.952282 4.345239 5.300340 0.000000 2.927482 9.278187 3.004911 4.799944 9.099989 4.300673 6.997572 5.364042 6.634167 6.141162 2.162102 8.480237 1.105681 5.393014 7.525426 3.047511 6.683488 0.000000 2.631033 9.674979 3.320140 5.139760 9.391764 4.636334 7.345774 5.700085 6.982384 6.483917 2.154616 8.830959 1.100861 5.702420 7.872587 3.459561 7.024763 1.781744 0.000000 3.333846 8.934348 2.595149 4.902434 9.069948 3.997739 6.777733 4.735812 6.119746 6.196171 2.220820 8.276488 1.104933 4.472267 6.872524 2.208370 6.951970 1.789925 1.797617 0.000000 6.469307 3.244934 6.249243 3.954473 1.017608 4.934135 2.676282 5.020126 4.063372 2.663993 6.870782 2.121969 8.379579 6.060287 4.575407 6.998760 2.109592 8.719727 8.944045 8.807976 0.000000 8.041582 2.526457 7.480464 5.334336 1.019320 6.085939 3.390214 5.800586 4.557423 3.976568 8.296051 2.065667 9.767237 6.722494 4.671928 8.090604 3.672645 10.109482 10.410012 10.072280 1.755254 0.000000 C8H9N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,9,8,10,11,7,6,12,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:22O1O1NN2NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s4s7;s1s3;s2s5s7;s11;s8;s9;s3;s10;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5964848 0.3427657 0.3055659 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= 4656 NPrTT= 24171 LenC2= 4214 LenP2D= 14527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.23D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.890545861009 -623.519586188788 0.370959672220 -623.972611657400 -0.453025468611 -624.175153579884 -0.202541922485 -624.179972297073 -0.004818717188 -624.200012817912 -0.020040520839 -624.200820189744 -0.000807371832 -624.200953730358 -0.000133540615 -624.200980269977 -0.000026539619 -624.200984316896 -0.000004046919 -624.201021932132 -0.000037615236 -624.201021165560 0.000000766572 -624.201022254291 -0.000001088731 -624.201022244138 0.000000010153 -624.201022266370 -0.000000022232 -624.201022270045 -0.000000003675 -624.201022270181 -0.000000000136 -624.201022270167 0.000000000014 -624.201022270181 -0.000000000015 -624.201022270 19 6.213346268520e+02 -2.911936617849e+03 9.393341240142e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 4.32D+02 1.63D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.28D+02 2.08D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 4.83D-01 6.53D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.09D-04 1.81D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 4.02D-08 1.78D-05. 7 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 5.16D-12 2.12D-07. 1 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 8.55D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.252 -0.832 116.865 -1.021 -1.028 53.329 330.318 21.409 272.549 -0.568 -1.257 81.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741S 2018-02-15T14:38:48.000+01:00 -18.74598 -18.73868 -14.05479 -14.02974 -14.01126 -10.01886 -10.01566 -10.00110 -9.95763 -9.93615 -9.93579 -9.93488 -9.91332 -0.96198 -0.95121 -0.90404 -0.85338 -0.83452 -0.75255 -0.72153 -0.68022 -0.61586 -0.60432 -0.55741 -0.53505 -0.51443 -0.50684 -0.46617 -0.44656 -0.43489 -0.41664 -0.41507 -0.39101 -0.38614 -0.37056 -0.36527 -0.35568 -0.35208 -0.35013 -0.32939 -0.28380 -0.27283 -0.23627 -0.23280 -0.22084 -0.21204 -0.19702 -0.08982 -0.07303 -0.03489 0.00988 0.03427 0.04553 0.08612 0.08797 0.09570 0.10649 0.11868 0.13268 0.14523 0.14735 0.15623 0.16883 0.17874 0.19762 0.20462 0.21459 0.23346 0.23374 0.23663 0.24604 0.26193 0.26291 0.27792 0.28189 0.30032 0.31228 0.32323 0.33521 0.34005 0.35519 0.36112 0.36604 0.37816 0.38337 0.39652 0.40125 0.42183 0.42482 0.44505 0.45036 0.46855 0.50195 0.50380 0.50792 0.51720 0.56038 0.56721 0.58816 0.59809 0.61043 0.64245 0.65679 0.67024 0.68316 0.73594 0.76715 0.77431 0.78668 0.80045 0.81442 0.81901 0.84269 0.86693 0.91196 0.91758 0.93821 0.95812 0.96927 0.97948 1.01843 1.05270 1.05656 1.06006 1.09040 1.11249 1.18499 1.20577 1.23575 1.30688 1.37535 1.39950 1.50278 1.64622 1.68773 22.27936 22.39798 22.45508 22.53156 22.56899 22.59493 22.63888 22.72487 31.44343 31.46303 31.54592 41.53142 41.55439 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 O O N N N C C C C C C C C H H H H H H H H H -0.187615 -0.278752 -0.425962 0.026755 -0.633296 0.215682 0.293682 -0.348684 -0.249359 -0.464880 0.219067 0.156183 -0.782421 0.229680 0.286977 0.308665 0.234000 0.257911 0.263841 0.212462 0.326022 0.340044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.187615 -0.278752 -0.117297 0.026755 0.032770 0.215682 0.293682 -0.119004 0.037618 -0.230879 0.219067 0.156183 -0.048208 0.00000 -6.51649500e-01 7.05978012e-01 5.93620634e-02 1.95252484e+02 -8.31949607e-01 1.16865202e+02 -1.02071973e+00 -1.02802678e+00 5.33292999e+01 -5.9134 -4.6412 -0.0007 -0.0004 0.0005 4.2914 28.2220 44.4405 46.4021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0424 44.3397 46.3817 56.3057 103.9939 143.4360 201.5824 274.4121 276.7732 351.4013 402.6945 411.4118 463.7331 483.7344 511.2739 544.5353 578.9404 592.3048 614.3702 623.1311 626.0446 710.2706 744.4901 781.0478 844.8023 859.7585 918.5152 921.6854 986.0529 987.7692 997.1549 1033.6861 1050.2063 1123.4524 1147.5372 1197.0575 1248.6462 1322.9481 1334.3765 1360.3179 1362.2017 1383.6884 1444.4219 1462.5015 1470.0959 1489.0604 1549.3027 1583.3806 1596.6808 1634.6923 1660.3639 2990.4624 3079.2879 3107.3224 3121.3437 3133.9435 3168.1171 3527.0730 3539.7672 3679.5829 5.8539 3.8330 1.5370 2.1927 5.3018 4.8345 6.2867 4.8857 4.2722 5.0953 3.7464 3.9050 2.9261 1.6453 1.9316 4.1826 2.1375 1.4907 1.2272 6.0768 4.6251 4.3652 5.4719 4.9776 2.7991 2.0804 2.8881 2.1513 3.7723 1.7189 1.3632 1.6672 1.9471 1.9509 1.5730 2.9181 1.9560 4.2892 2.7526 2.5600 3.1615 1.2161 1.1819 1.7865 1.2192 2.1049 4.3521 2.4759 4.9400 1.9219 6.4696 1.0375 1.0987 1.0910 1.0984 1.0905 1.0963 1.0450 1.0764 1.1042 0.0027 0.0044 0.0019 0.0041 0.0338 0.0586 0.1505 0.2168 0.1928 0.3707 0.3579 0.3894 0.3707 0.2268 0.2975 0.7307 0.4221 0.3081 0.2729 1.3902 1.0680 1.2975 1.7869 1.7891 1.1770 0.9060 1.4356 1.0767 2.1610 0.9881 0.7986 1.0496 1.2653 1.4508 1.2204 2.4637 1.7968 4.4229 2.8877 2.7911 3.4564 1.3718 1.4529 2.2514 1.5525 2.7498 6.1550 3.6573 7.4201 3.0258 10.5083 5.4668 6.1380 6.2065 6.3051 6.3103 6.4829 7.6592 7.9464 8.8081 6.9279 16.5516 5.5214 0.7403 7.8198 0.4446 7.0099 0.5073 0.4250 7.4379 3.7056 5.0004 10.3481 34.7841 129.6636 16.0946 50.3469 60.6128 79.6908 5.7322 13.3447 49.7226 4.8138 21.7319 16.2120 33.1408 1.6308 9.4089 2.1749 41.1744 2.9501 22.0476 2.4818 3.3033 45.0794 203.5214 1.1204 195.6076 19.1870 45.6070 361.2041 73.4695 161.2192 351.7266 80.3847 0.6775 90.9354 249.2051 46.7316 270.7083 149.7660 10.6710 17.8372 32.2167 9.6459 10.5888 3.6826 47.1564 17.8593 32.7830 8 8 7 7 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