Gaussian 09 GINC-KIMIK2022 CBGUSER 000219761 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 238.18329999999986 0 1 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10694.inp" -scrdir="/scratch/" chk=000219761.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 000219761 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 6 8 21 3 9 13 12 8 16 9 16 10 11 20 8 9 12 22 23 24 25 26 27 28 14 15 17 29 18 30 31 19 32 19 33 34 1.4974 1.3726 1.0152 1.3854 1.4059 1.4427 1.3453 1.3821 1.3701 1.3751 1.3578 1.5309 1.5311 1.1268 1.427 1.4416 1.4365 1.0976 1.0954 1.0976 1.0995 1.0961 1.0945 1.0784 1.4046 1.4087 1.3971 1.0946 1.3947 1.0921 1.1042 1.3975 1.09 1.3994 1.0897 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 8 3 3 9 2 8 9 1 1 1 10 10 11 8 8 9 1 1 4 2 2 5 6 6 6 22 22 23 6 6 6 25 25 26 3 3 7 2 2 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 21 21 9 13 13 12 16 16 10 11 20 11 20 20 9 12 12 4 7 7 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 7 28 28 14 15 15 17 29 29 18 30 30 5 31 31 19 32 32 19 33 33 18 34 34 123.1174 117.3237 118.8929 109.8506 120.389 129.7595 108.4447 118.4413 114.0598 108.0965 109.7461 108.1228 111.8472 109.6482 109.3012 117.0388 137.5924 105.3687 119.5043 121.3031 119.1789 129.9764 106.2315 123.792 110.4487 112.8211 111.6733 106.8705 106.9909 107.743 110.834 111.0016 112.7506 107.0191 107.5191 107.4583 110.1044 122.501 127.3945 120.053 119.2473 120.6996 119.0674 121.351 119.5812 119.1959 120.5487 120.2552 127.4851 115.717 116.7975 120.7018 119.2792 120.0189 120.5427 119.5051 119.9522 119.7924 120.1428 120.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 21 21 21 6 6 21 21 9 13 3 3 13 13 3 3 9 9 2 2 16 16 8 8 16 16 9 9 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 9 9 12 12 8 8 12 12 8 8 9 9 2 2 15 15 2 2 14 14 13 13 29 29 13 13 30 30 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 3 3 9 9 9 9 13 13 13 13 12 12 8 8 16 16 9 9 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 20 10 11 20 4 7 4 7 12 12 5 7 5 7 14 15 14 15 7 28 1 7 5 31 2 7 4 31 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 4 1 4 2 5 2 5 3 28 3 28 17 29 17 29 18 30 18 30 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -148.5651 89.209 -29.9346 40.9064 -81.3195 159.5369 4.2578 -177.0979 174.6454 -6.7103 -0.0115 -179.694 -179.9333 -0.076 -0.2897 179.5677 -172.1394 7.786 8.2491 -171.8255 0.0965 -179.804 177.8931 -0.7802 0.5527 -179.6569 179.7045 -0.1307 -0.0844 -179.8729 175.8014 -64.6653 56.869 -63.2711 56.2622 177.7965 58.1464 177.6798 -60.7859 -61.0087 -179.7947 59.5776 179.0258 60.2398 -60.3878 57.4082 -61.3778 177.9945 -178.065 0.5836 1.7671 -179.5843 -179.9896 -0.1211 0.1279 179.9963 -179.9857 -0.0913 -0.1408 179.7536 -179.93 -0.1609 0.1457 179.9148 -179.9653 -0.1277 -0.0404 179.7972 -0.1414 179.8866 -179.9146 0.1133 -0.0713 179.9685 -179.9093 0.1304 0.0321 -179.9662 -179.996 0.0057 0.076 -179.9257 -179.964 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8955 LenP2D= 28989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00307 0.00358 0.00815 0.01043 0.01421 0.01658 0.01667 0.01741 0.01796 0.01842 0.01934 0.01961 0.02006 0.02021 0.02061 0.02076 0.02107 0.02109 0.02120 0.02124 0.02133 0.02145 0.02389 0.03969 0.04741 0.04916 0.05406 0.05564 0.05624 0.05682 0.05949 0.15033 0.15821 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16028 0.16055 0.16313 0.16804 0.17729 0.21919 0.22004 0.22026 0.23248 0.23725 0.24002 0.24603 0.24916 0.25023 0.25239 0.27827 0.29320 0.29713 0.30692 0.31324 0.32424 0.33295 0.33758 0.33938 0.34002 0.34126 0.34242 0.34328 0.34577 0.34663 0.34820 0.34933 0.35195 0.35484 0.36377 0.38260 0.39600 0.40367 0.41430 0.41806 0.43511 0.44900 0.45172 0.45367 0.45692 0.46027 0.47586 0.48882 0.49935 0.50679 0.51585 0.52812 0.55172 RFO step: Lambda=-2.48770585D-07. 1 2 3 0.00158329 0.00000122 0.00000000 0.00000117 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.80573 2.58997 1.92955 2.66484 2.63747 2.71331 2.56018 2.59961 2.58555 2.59222 2.57143 2.91224 2.92300 2.08730 2.71443 2.70583 2.70700 2.08552 2.09390 2.08756 2.08419 2.08900 2.09004 2.05848 2.67908 2.67825 2.66701 2.06466 2.66409 2.06374 2.06828 2.67095 2.07052 2.67351 2.07050 2.06998 2.16267 2.05503 2.06343 1.93274 2.07543 2.27502 1.84975 2.06050 1.96629 1.89921 1.93790 1.85503 1.96104 1.92013 1.88760 2.03243 2.41243 1.83833 2.06578 2.13632 2.08106 2.23992 1.85940 2.18386 1.92055 1.94095 1.94337 1.87386 1.88786 1.89509 1.92129 1.92461 1.93806 1.88920 1.90044 1.88919 1.94455 2.06751 2.27112 2.10158 2.07565 2.10595 2.07832 2.08691 2.11795 2.08316 2.08063 2.11940 2.24220 2.01593 2.02505 2.11001 2.07781 2.09536 2.10602 2.08149 2.09568 2.08290 2.10069 2.09959 -2.70370 1.41235 -0.63651 0.50795 -1.65919 2.57514 0.02428 -3.12583 3.09550 -0.05461 0.00171 -3.14089 3.13609 -0.00242 -0.00435 3.14033 3.12741 -0.01298 -0.01541 3.12739 -0.00029 -3.14131 3.13029 -0.00307 0.00955 -3.13643 -3.13818 -0.00021 -0.00769 3.13832 3.11786 -1.09126 1.02477 -1.01196 1.06210 -3.10504 1.09211 -3.11702 -1.00098 -1.01250 -3.09579 1.09340 3.13912 1.05583 -1.03816 1.01639 -1.06690 3.12230 -3.13647 -0.00346 0.00549 3.13850 -3.13923 0.00533 0.00211 -3.13652 3.14011 -0.00215 -0.00115 3.13978 -3.13967 0.00343 0.00070 -3.13939 3.13986 -0.00099 -0.00053 -3.14138 -0.00029 3.14114 3.13977 -0.00199 -0.00006 3.14136 3.14077 -0.00100 -0.00029 3.14145 3.14147 0.00003 0.00046 -3.14128 -3.14095 0.00050 -0.00002 -0.00003 0.00002 -0.00009 0.00003 0.00002 0.00006 0.00006 0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00010 -0.00008 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00001 0.00008 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00005 -0.00030 0.00003 -0.00003 -0.00011 0.00013 0.00008 -0.00002 -0.00004 -0.00016 -0.00017 -0.00007 -0.00004 -0.00009 0.00015 0.00006 0.00008 0.00006 0.00006 0.00007 0.00011 0.00004 -0.00003 0.00000 0.00008 0.00000 0.00007 0.00000 0.00000 0.00010 0.00002 0.00009 0.00003 0.00004 -0.00009 -0.00007 0.00007 0.00019 0.00014 -0.00033 -0.00003 0.00011 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00007 -0.00004 0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00004 -0.00015 0.00010 -0.00007 0.00009 -0.00011 0.00005 -0.00002 0.00006 0.00000 0.00003 0.00009 -0.00008 -0.00003 -0.00003 -0.00002 0.00025 -0.00023 -0.00013 0.00005 0.00008 -0.00002 0.00011 -0.00009 -0.00003 0.00005 -0.00003 -0.00016 0.00007 0.00009 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00071 0.00078 0.00071 0.00171 0.00178 0.00171 0.00050 0.00036 -0.00051 -0.00066 -0.00058 -0.00016 0.00021 0.00050 -0.00026 0.00003 0.00095 0.00093 0.00146 0.00144 0.00042 0.00032 -0.00016 -0.00001 -0.00003 0.00000 0.00023 -0.00011 0.00009 0.00006 -0.00069 -0.00061 -0.00055 -0.00076 -0.00068 -0.00062 -0.00068 -0.00061 -0.00054 -0.00046 -0.00039 -0.00043 -0.00040 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-0.00150 -0.00133 -0.00143 -0.00142 -0.00124 -0.00104 -0.00117 -0.00095 -0.00105 -0.00118 -0.00097 -0.00112 -0.00125 -0.00103 -0.00004 0.00025 0.00015 0.00043 -0.00077 0.00008 -0.00089 -0.00004 -0.00040 0.00004 -0.00022 0.00022 -0.00003 -0.00044 -0.00003 -0.00044 0.00003 -0.00005 0.00003 -0.00005 -0.00003 0.00011 0.00038 0.00053 0.00004 0.00011 0.00012 0.00019 0.00010 0.00008 -0.00005 -0.00007 -0.00010 -0.00008 -0.00018 -0.00016 2.80582 2.58990 1.92959 2.66423 2.63771 2.71345 2.56017 2.59973 2.58561 2.59206 2.57144 2.91233 2.92297 2.08726 2.71446 2.70576 2.70707 2.08556 2.09392 2.08762 2.08417 2.08908 2.09010 2.05851 2.67907 2.67832 2.66706 2.06465 2.66413 2.06373 2.06823 2.67098 2.07055 2.67356 2.07052 2.07001 2.16275 2.05502 2.06341 1.93269 2.07573 2.27477 1.85005 2.06049 1.96617 1.89918 1.93790 1.85495 1.96112 1.92012 1.88763 2.03234 2.41248 1.83837 2.06569 2.13644 2.08102 2.23975 1.85934 2.18409 1.92047 1.94089 1.94333 1.87393 1.88777 1.89528 1.92130 1.92451 1.93794 1.88935 1.90056 1.88913 1.94433 2.06769 2.27116 2.10157 2.07566 2.10596 2.07830 2.08684 2.11804 2.08317 2.08055 2.11947 2.24222 2.01584 2.02513 2.11006 2.07773 2.09539 2.10601 2.08147 2.09571 2.08288 2.10070 2.09961 -2.70462 1.41136 -0.63749 0.50626 -1.66095 2.57339 0.02434 -3.12549 3.09633 -0.05350 -0.00013 -3.14146 3.13691 -0.00072 -0.00498 3.14058 3.12892 -0.01147 -0.01236 3.13043 0.00094 -3.14046 3.13040 -0.00323 0.00926 -3.13593 -3.13760 -0.00066 -0.00711 3.13810 3.11632 -1.09279 1.02342 -1.01347 1.06060 -3.10637 1.09068 -3.11843 -1.00222 -1.01354 -3.09696 1.09245 3.13807 1.05465 -1.03913 1.01528 -1.06814 3.12127 -3.13651 -0.00322 0.00564 3.13893 -3.13999 0.00541 0.00122 -3.13656 3.13971 -0.00211 -0.00137 3.14000 -3.13971 0.00299 0.00066 -3.13983 3.13989 -0.00103 -0.00050 -3.14142 -0.00032 3.14125 3.14016 -0.00146 -0.00002 3.14147 3.14089 -0.00081 -0.00019 3.14153 3.14143 -0.00004 0.00036 -3.14136 -3.14113 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000023 0.007656 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.408068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 6 8 21 3 9 13 12 8 16 9 16 10 11 20 8 9 12 22 23 24 25 26 27 28 14 15 17 29 18 30 31 19 32 19 33 34 1.4847 1.3706 1.0211 1.4102 1.3957 1.4358 1.3548 1.3757 1.3682 1.3717 1.3607 1.5411 1.5468 1.1046 1.4364 1.4319 1.4325 1.1036 1.108 1.1047 1.1029 1.1055 1.106 1.0893 1.4177 1.4173 1.4113 1.0926 1.4098 1.0921 1.0945 1.4134 1.0957 1.4148 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 8 3 3 9 2 8 9 1 1 1 10 10 11 8 8 9 1 1 4 2 2 5 6 6 6 22 22 23 6 6 6 25 25 26 3 3 7 2 2 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 21 21 9 13 13 12 16 16 10 11 20 11 20 20 9 12 12 4 7 7 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 7 28 28 14 15 15 17 29 29 18 30 30 5 31 31 19 32 32 19 33 33 18 34 34 123.9121 117.7446 118.2261 110.7379 118.9132 130.3489 105.9831 118.0577 112.6599 108.8167 111.0336 106.2853 112.3596 110.0151 108.1515 116.4499 138.2218 105.3283 118.3603 122.4019 119.236 128.3382 106.5357 125.1258 110.0393 111.208 111.3472 107.3642 108.1662 108.5808 110.0819 110.2718 111.0426 108.2429 108.8872 108.2426 111.4148 118.4598 130.1254 120.4116 118.9261 120.6623 119.0792 119.571 121.3497 119.3561 119.2112 121.4326 128.4685 115.5044 116.0267 120.8949 119.0496 120.0555 120.666 119.2603 120.0737 119.3415 120.3607 120.2978 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 8 8 8 21 21 21 6 6 21 21 9 13 3 3 13 13 3 3 9 9 2 2 16 16 8 8 16 16 9 9 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 9 9 12 12 8 8 12 12 8 8 9 9 2 2 15 15 2 2 14 14 13 13 29 29 13 13 30 30 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 3 3 9 9 9 9 13 13 13 13 12 12 8 8 16 16 9 9 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 20 10 11 20 4 7 4 7 12 12 5 7 5 7 14 15 14 15 7 28 1 7 5 31 2 7 4 31 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 4 1 4 2 5 2 5 3 28 3 28 17 29 17 29 18 30 18 30 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -154.9105 80.9216 -36.4694 29.1036 -95.0643 147.5447 1.3912 -179.0967 177.3592 -3.1287 0.0977 -179.9596 179.6848 -0.1384 -0.2494 179.9275 179.1877 -0.7436 -0.8827 179.1861 -0.0168 -179.9837 179.3521 -0.1758 0.5471 -179.7045 -179.8046 -0.0119 -0.4404 179.8122 178.6401 -62.5249 58.7151 -57.9809 60.8541 -177.906 62.573 -178.5919 -57.352 -58.0121 -177.3757 62.6474 179.8582 60.4946 -59.4823 58.2349 -61.1287 178.8944 -179.7063 -0.1983 0.3146 179.8225 -179.8645 0.3051 0.1211 -179.7093 179.9148 -0.1231 -0.0658 179.8962 -179.8901 0.1963 0.04 -179.8737 179.9007 -0.0565 -0.0303 -179.9876 -0.0164 179.974 179.8957 -0.1139 -0.0032 179.9864 179.953 -0.0573 -0.0165 179.992 179.9932 0.0017 0.0264 -179.9821 -179.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717180 0.000000 4.471062 1.385403 0.000000 2.379707 4.141374 4.624059 0.000000 4.229796 2.520245 3.629219 2.446374 0.000000 1.497396 6.099167 5.954163 2.873320 5.181918 0.000000 2.440447 2.277673 2.280754 2.422760 2.484756 3.835542 0.000000 1.372617 3.610511 3.697474 1.382131 2.857954 2.524318 1.427001 0.000000 3.721427 1.405926 2.284464 2.757286 1.375086 4.969280 1.441574 2.446382 0.000000 2.451502 7.088915 6.737815 4.230527 6.444006 1.530878 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2.607765 3.208055 3.827982 1.789348 0.000000 2.793920 6.871707 6.662569 4.088466 6.157298 2.200978 4.768225 3.700300 5.864619 2.829203 1.106003 5.437425 8.216594 8.764757 9.171579 5.308720 10.139919 10.489826 10.936295 3.093317 3.027964 3.154093 2.656629 3.852650 1.797045 1.791852 0.000000 3.327801 3.235572 2.104416 4.518081 4.652095 4.767568 2.291254 3.208078 3.349080 5.220695 5.529613 1.089302 4.510922 5.709801 4.870391 5.010330 6.939582 6.273297 7.190219 5.345120 2.708271 6.318146 4.995201 5.106835 5.590662 6.586471 5.343673 0.000000 6.341347 2.699132 4.101057 4.711284 2.254565 7.400710 4.174829 4.984147 2.743037 8.685364 7.821395 4.757632 2.175415 1.092571 3.447728 3.515557 2.188603 3.923880 3.453199 7.166585 6.776845 9.506809 9.087057 8.656185 7.082180 8.696137 8.249255 5.838392 0.000000 6.925983 2.662080 2.414527 6.746987 5.069012 8.387514 4.600749 6.033750 4.054392 9.195870 9.009723 3.756541 2.170724 3.444829 1.092087 6.278917 3.918372 2.187673 3.451344 8.630135 6.705443 10.258962 9.163598 9.013788 8.644695 10.087185 8.988014 4.287944 4.337106 0.000000 4.444828 4.548256 5.565740 2.087939 2.087230 4.793647 3.815340 3.321260 3.267103 6.228178 5.058207 5.199046 5.232256 4.833455 6.641791 1.094488 6.014835 7.532772 7.274991 4.205408 5.335820 6.730408 6.919977 6.392360 4.265896 5.624086 5.856954 6.103496 3.835001 7.154815 0.000000 8.816784 4.639066 5.864803 7.212940 4.761167 9.910299 6.543476 7.472626 5.135251 11.176597 10.300138 6.845852 3.428629 2.166568 3.922105 5.971999 1.095670 3.436663 2.179321 9.667071 9.181814 12.012218 11.550616 11.105520 9.520883 11.171813 10.689117 7.866399 2.511884 5.013989 6.109506 0.000000 9.251054 4.622431 4.840762 8.687088 6.585833 10.672751 6.827977 8.215501 5.945933 11.582235 11.235111 6.195268 3.430929 3.927059 2.167466 7.927403 3.436559 1.095659 2.180723 10.802575 9.133218 12.620661 11.614907 11.390387 10.740651 12.291868 11.274564 6.797658 5.019502 2.514946 8.598985 4.346330 0.000000 10.033571 5.357312 6.152935 8.881196 6.478330 11.316512 7.589885 8.796982 6.359802 12.433120 11.785954 7.411254 3.921596 3.448875 3.446083 7.815992 2.182355 2.182901 1.095388 11.242498 10.164020 13.381909 12.645139 12.289918 11.113828 12.761377 12.003585 8.255072 4.359755 4.358701 8.192854 2.515818 2.516427 0.000000 1.2374226 0.1675084 0.1511098 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= 208 208 208 209 209 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8959 LenP2D= 28996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.855217418621 -814.892079216224 -0.036861797603 -815.092608291704 -0.200529075480 -815.078147846260 0.014460445444 -815.153259331953 -0.075111485693 -815.162268207974 -0.009008876022 -815.163036343067 -0.000768135092 -815.163137591025 -0.000101247958 -815.163154497988 -0.000016906964 -815.163163936773 -0.000009438784 -815.163163634929 0.000000301844 -815.163164287609 -0.000000652681 -815.163164336736 -0.000000049126 -815.163164363403 -0.000000026667 -815.163164365211 -0.000000001809 -815.163164365396 -0.000000000185 -815.163164365406 -0.000000000010 -815.163164365426 -0.000000000020 -815.163164365 18 8.114765924554e+02 -4.531527495021e+03 1.587009283554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25552104e+00 7.16246701e-01 -1.33165604e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005525706 -0.018176730 0.002464816 0.006854146 -0.015084826 0.002196031 -0.011654092 0.022560634 -0.003244634 0.003889118 0.003313976 -0.000099081 -0.009806285 0.001656707 0.000301477 -0.006434544 -0.000783739 0.006455717 -0.012820677 -0.000785389 -0.000152078 0.000763029 -0.005003213 0.001746532 0.010795828 -0.002502809 0.000065026 0.003863339 -0.002011388 0.006657507 -0.000925098 -0.009287556 -0.004653647 0.004353382 -0.019303660 0.002137449 0.013656518 0.006248366 -0.000950824 0.008414603 -0.010827702 0.003411364 0.007271073 0.009503989 -0.001817724 0.003260888 0.002552313 -0.000684505 -0.003156899 -0.007651400 0.001690326 -0.006451228 0.005865608 -0.001707195 -0.011489239 -0.002266594 -0.000010398 -0.003337633 0.012772210 -0.007680415 -0.000490658 0.004840324 -0.000103970 0.004129928 -0.002573943 -0.000737409 -0.000472469 0.006135394 -0.005715752 -0.002833335 0.000263326 0.004135998 -0.002882175 -0.002009353 -0.000267516 0.006125551 -0.002474730 0.001188261 0.000116857 0.008006071 -0.001891686 -0.001803881 0.009438745 -0.001007214 0.002021324 0.003291040 -0.001409314 0.002861385 -0.000718698 0.000410800 -0.001020420 0.006459745 -0.000763386 -0.000901919 -0.003402511 0.000912873 -0.002328870 0.002995156 -0.000897401 -0.005093252 -0.001039364 0.000019974 0.022560634 0.006256676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.168397912226 -815.168417461484 -0.000019549258 -815.168415735360 0.000001726124 -815.168417762539 -0.000002027179 -815.168417791043 -0.000000028504 -815.168417801790 -0.000000010747 -815.168417802399 -0.000000000609 -815.168417802465 -0.000000000066 -815.168417802445 0.000000000020 -815.168417802 9 8.112459317174e+02 -4.528708156533e+03 1.585727446838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.087664 -14.039107 -14.038513 -14.004313 -13.999448 -10.001288 -9.982212 -9.965783 -9.952787 -9.951283 -9.943897 -9.928945 -9.904882 -9.903805 -9.903355 -9.902216 -9.902023 -9.898834 -9.889810 -0.977686 -0.914938 -0.875118 -0.812662 -0.798747 -0.755141 -0.739710 -0.709136 -0.673637 -0.670734 -0.632358 -0.617019 -0.602339 -0.577987 -0.557690 -0.543992 -0.534215 -0.505739 -0.480144 -0.463790 -0.455349 -0.435342 -0.427536 -0.423345 -0.410998 -0.405336 -0.395227 -0.386100 -0.384086 -0.380999 -0.369349 -0.363615 -0.352955 -0.342417 -0.325554 -0.323958 -0.317322 -0.311127 -0.303855 -0.301748 -0.265226 -0.258471 -0.253235 -0.240203 -0.223475 -0.210059 -0.207686 -0.195418 -0.078724 -0.051928 -0.036033 -0.023757 0.004850 0.038425 0.077296 0.088091 0.092561 0.098269 0.108414 0.111139 0.111942 0.115852 0.122894 0.129697 0.137437 0.141580 0.143488 0.148661 0.158716 0.164882 0.168034 0.172150 0.177331 0.180419 0.183300 0.195468 0.206700 0.214823 0.219556 0.229239 0.239720 0.239972 0.242885 0.250639 0.254479 0.262407 0.274705 0.277370 0.279473 0.282522 0.286837 0.294427 0.297146 0.305367 0.308924 0.315586 0.325241 0.330547 0.337168 0.339058 0.354509 0.356550 0.361960 0.369125 0.370909 0.377762 0.385583 0.389426 0.394073 0.399331 0.407091 0.408356 0.417448 0.424880 0.437487 0.440494 0.446531 0.465693 0.467464 0.475674 0.479790 0.485158 0.511079 0.529671 0.548235 0.568046 0.569790 0.580751 0.597603 0.603092 0.612967 0.625364 0.629239 0.633993 0.649080 0.665898 0.674205 0.692857 0.706620 0.713275 0.728041 0.744558 0.780898 0.797185 0.830705 0.839747 0.877582 0.888943 0.904343 0.911138 0.939155 0.946702 0.953235 0.971513 0.981234 0.995683 1.006888 1.023622 1.032837 1.039650 1.058860 1.078366 1.087883 1.098531 1.114530 1.129436 1.144719 1.154029 1.178447 1.183708 1.198741 1.237014 1.256187 1.296257 1.315559 1.401749 1.417166 1.422639 1.485193 1.491354 1.525216 1.565552 22.288766 22.355031 22.482461 22.502988 22.560139 22.563262 22.580069 22.602967 22.623693 22.631991 22.638411 22.686942 22.725113 22.777638 31.465232 31.489904 31.499025 31.543623 31.566675 22.044817 22.045211 22.047962 22.045545 22.045707 15.956089 15.953375 15.955868 15.956265 15.960673 15.953331 15.951031 15.955869 15.955698 15.956490 15.956090 15.954414 15.954096 15.956584 1.885028 1.837274 1.906008 1.970598 1.839717 1.712025 1.742755 1.658686 1.623266 1.732305 1.365872 1.765483 1.664411 1.567182 1.517624 1.521054 1.561123 1.404125 1.615798 1.664591 1.344976 1.321416 1.214477 1.345947 1.225633 1.285412 1.423480 1.232289 1.345001 1.425368 1.212435 1.186022 1.065117 1.282269 1.178314 1.083202 1.423156 1.225989 1.235142 1.375213 1.333133 1.984268 1.518172 1.989274 1.141149 1.781968 1.681732 1.602370 1.763933 1.776634 1.401752 1.684211 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15913 0.83113 0.82117 0.73282 0.95804 0.97888 1.17751 0.09589 0.15504 0.46933 1.15925 0.83091 0.83218 0.75169 0.99618 0.92523 1.13323 0.14750 0.08613 0.40166 1.16007 0.83000 0.91245 0.81930 1.02341 0.89573 0.89864 0.07742 0.09624 0.29507 1.15970 0.83037 0.88061 0.74116 1.09595 0.95034 0.89919 0.21000 0.00166 0.32221 1.15974 0.83030 0.88404 0.75917 1.07034 0.97164 0.89353 0.14997 0.04429 0.30711 1.17438 0.81420 0.73680 0.53663 0.76092 0.90260 0.91573 0.01476 0.07541 0.09417 1.17418 0.81394 0.74252 0.45948 0.90660 0.90059 0.86306 -0.06334 -0.06013 0.25920 1.17439 0.81402 0.77487 0.25618 0.89300 0.88413 0.77603 0.00775 0.01374 0.18085 1.17428 0.81405 0.76489 0.28521 0.86345 0.89214 0.83358 0.05508 -0.02132 0.19751 1.17424 0.81432 0.72361 0.70556 0.90346 0.89103 0.91725 0.19686 0.18373 0.20736 1.17426 0.81432 0.72677 0.68382 0.92384 0.91788 0.86527 0.22316 0.20687 0.13617 1.17431 0.81410 0.75846 0.55334 0.85900 0.94644 0.81139 0.11680 0.15171 0.23748 1.17437 0.81408 0.76646 0.30450 0.79502 0.95720 0.82681 -0.09041 -0.16617 0.20683 1.17435 0.81407 0.75223 0.55801 0.94640 0.92116 0.76048 0.05664 0.13376 0.23550 1.17435 0.81407 0.75116 0.55282 0.91442 0.94369 0.76677 0.04873 0.19908 0.23578 1.17447 0.81417 0.78394 0.46833 0.84562 0.96249 0.74763 0.21860 0.15095 0.20907 1.17441 0.81412 0.75475 0.53695 0.91457 0.93690 0.75287 -0.01829 0.11536 0.24677 1.17442 0.81414 0.75508 0.52803 0.92303 0.92685 0.75429 0.04313 0.03732 0.24776 1.17441 0.81417 0.75517 0.53155 0.93715 0.90851 0.75922 0.14091 -0.01983 0.24613 0.51213 0.23622 0.49684 0.19621 0.50904 0.26168 0.50950 0.28848 0.50952 0.25633 0.50866 0.23434 0.50975 0.27806 0.50966 0.29167 0.51326 0.22816 0.50580 0.17778 0.51069 0.20449 0.51604 0.23821 0.51579 0.25817 0.51593 0.25720 0.51585 0.25639 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.378945 -0.263970 -0.008318 -0.091197 -0.070120 -0.025602 0.003895 0.225049 0.141120 -0.717413 -0.672351 -0.423038 0.411310 -0.352590 -0.400880 -0.375267 -0.228411 -0.204057 -0.247389 0.251651 0.306951 0.229279 0.202024 0.234155 0.257004 0.212187 0.198665 0.258579 0.316429 0.284819 0.245748 0.226048 0.226872 0.227763 0.00000 1.36745242e+00 7.25214834e-01 -7.48003365e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4757 1.8433 -0.1901 3.9389 -87.2675 -107.0966 -116.5665 8.7906 -0.1583 -0.7043 16.3761 -3.4531 -12.9229 8.7906 -0.1583 -0.7043 -15.8801 -0.5751 3.5896 -12.4602 21.8050 0.7188 2.0911 0.1966 0.0346 1.0862 -7192.4983 -1027.8192 -251.4650 39.8117 37.4379 30.0504 0.9798 3.3912 18.7013 -1460.8026 -1505.8922 -238.4159 -14.4925 -6.7745 -3.3135 0 -815.1684178 7.141E-9 4.695E-5 12.1751958,-2.5673072,-9.6078886,6.5356281,-0.1177192,-0.5236432 C01 [X(C14H15N5)] 1.3674524 0.7252148 -0.0748003 @ 0.000012373 -0.000070906 -0.000038138 -0.000053366 0.000160733 0.000136348 -0.000016999 -0.000158302 -0.000101398 -0.000003516 -0.000033402 0.000009720 -0.000102695 0.000040190 0.000001864 -0.000033148 0.000009261 0.000031107 -0.000094984 0.000060945 -0.000007102 0.000037282 0.000076248 0.000015834 0.000149600 -0.000078942 -0.000107000 0.000042222 0.000052412 0.000022301 -0.000023527 -0.000065853 -0.000060303 0.000133038 0.000010787 0.000057155 0.000019845 -0.000046629 0.000005134 -0.000021525 -0.000037603 0.000039799 -0.000069388 0.000035441 -0.000027021 0.000013000 -0.000042670 -0.000014861 -0.000003170 0.000034409 -0.000018330 0.000012917 -0.000007630 0.000006842 0.000002353 -0.000013818 0.000001401 -0.000002452 0.000003603 -0.000010077 -0.000013867 0.000023236 0.000024450 -0.000004161 -0.000011569 -0.000002122 -0.000007424 -0.000004748 -0.000018540 -0.000012150 -0.000010503 0.000000574 -0.000000681 0.000015691 0.000018253 0.000020101 0.000018337 0.000012133 0.000002968 0.000021472 0.000005011 -0.000028170 0.000026829 0.000009640 0.000025546 0.000011976 -0.000013753 0.000013650 -0.000014507 0.000006723 0.000003424 0.000005999 0.000008519 0.000005122 -0.000010618 0.000008475 0.000000004 0.000005422 -0.000007229 -0.000002225 -0.000005293 0.000004593 238.18329999999986 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219761 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4251.inp" -scrdir="/scratch/" chk=000219761-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 000219761 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000049 0.039630 0.010384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.5663939490 220 516 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726122 0.000000 4.522095 1.410173 0.000000 2.358395 4.123972 4.649516 0.000000 4.235167 2.490942 3.643466 2.457643 0.000000 1.484729 6.093468 5.993383 2.852607 5.179390 0.000000 2.459992 2.266217 2.303179 2.426088 2.488402 3.845793 0.000000 1.370554 3.602905 3.729692 1.375652 2.865637 2.520609 1.436414 0.000000 3.719905 1.395689 2.308758 2.747281 1.371741 4.956820 1.431863 2.438386 0.000000 2.460774 7.124343 6.791389 4.277647 6.509026 1.541093 4.874194 3.737632 6.126631 0.000000 2.499099 6.695374 6.666719 3.365717 5.638429 1.546782 4.551804 3.274960 5.540182 2.565373 0.000000 3.245425 2.208202 1.354787 3.838436 3.609191 4.729380 1.432485 2.680334 2.277426 5.459885 5.460980 0.000000 6.137788 1.435821 2.451131 5.279903 3.176248 7.471001 3.681569 4.956924 2.569906 8.539129 8.021650 3.561942 0.000000 6.780379 2.476354 3.751739 5.441631 3.029984 7.971480 4.428841 5.474663 3.061282 9.173901 8.439874 4.680696 1.417709 0.000000 7.101200 2.457390 2.803177 6.549650 4.572840 8.511681 4.665893 6.048147 3.802514 9.455494 9.091328 4.135163 1.417271 2.463316 0.000000 3.599281 3.626524 4.534330 1.368212 1.360745 4.220817 2.721154 2.352665 2.274103 5.631466 4.624227 4.107360 4.502889 4.373667 5.876361 0.000000 8.189698 3.757758 4.889460 6.814458 4.372424 9.380490 5.820774 6.885929 4.469862 10.582037 9.824792 5.957030 2.438568 1.411320 2.826447 5.683364 0.000000 8.454356 3.746134 4.212917 7.720090 5.544893 9.838986 6.001396 7.345753 5.002418 10.824158 10.384226 5.542545 2.440318 2.831409 1.409778 6.896697 2.441097 0.000000 8.943128 4.261934 5.085874 7.844439 5.474338 10.236577 6.496600 7.716128 5.281893 11.343524 10.723198 6.327119 2.826208 2.457241 2.454288 6.825988 1.413407 1.414759 0.000000 2.084278 6.195170 6.301674 2.510350 4.921102 1.104553 4.054876 2.650925 4.946733 2.181795 2.162654 5.135568 7.500374 7.839986 8.639930 3.809273 9.229204 9.911155 10.183659 0.000000 1.021075 4.807104 4.300372 3.276480 4.827952 2.158361 2.642420 2.060278 4.051096 2.584275 3.075340 2.949313 6.242867 7.070396 7.035126 4.408823 8.458237 8.428520 9.068717 2.951224 0.000000 3.422646 8.112768 7.852237 4.927751 7.284956 2.181400 5.856347 4.619624 7.041529 1.103610 2.799467 6.529130 9.512395 10.066514 10.480707 6.278502 11.474442 11.835466 12.297746 2.537406 3.656577 0.000000 2.750085 7.289159 6.775030 4.885212 6.978772 2.199587 5.073703 4.119184 6.426744 1.108042 2.841955 5.420253 8.724036 9.483080 9.528206 6.226795 10.885272 10.923511 11.549856 3.109670 2.496496 1.782026 0.000000 2.720025 7.036836 6.663318 4.482126 6.549228 2.198805 4.875117 3.876723 6.111045 1.104692 3.529284 5.370356 8.430118 9.099882 9.298060 5.760861 10.488574 10.658701 11.207448 2.524264 2.750244 1.788434 1.796709 0.000000 2.741562 6.236540 6.401470 2.834332 4.953585 2.186428 4.268401 3.041300 5.028113 3.516495 1.102907 5.328266 7.474258 7.759898 8.615649 3.919365 9.112541 9.844596 10.075989 2.486146 3.469900 3.807729 3.846233 4.363076 0.000000 3.454225 7.726161 7.742057 4.132633 6.490708 2.190759 5.582818 4.242512 6.520145 2.825126 1.105451 6.531665 9.034628 9.378582 10.142192 5.360244 10.755017 11.420487 11.707648 2.509282 4.034472 2.607765 3.208055 3.827983 1.789347 0.000000 2.793920 6.871706 6.662569 4.088465 6.157297 2.200978 4.768225 3.700300 5.864618 2.829203 1.106003 5.437425 8.216594 8.764756 9.171578 5.308720 10.139919 10.489825 10.936295 3.093316 3.027964 3.154092 2.656629 3.852649 1.797045 1.791851 0.000000 3.327801 3.235572 2.104415 4.518081 4.652094 4.767567 2.291253 3.208078 3.349080 5.220695 5.529613 1.089302 4.510922 5.709800 4.870391 5.010330 6.939582 6.273297 7.190219 5.345119 2.708271 6.318146 4.995201 5.106835 5.590662 6.586471 5.343672 0.000000 6.341347 2.699132 4.101056 4.711285 2.254564 7.400709 4.174829 4.984147 2.743037 8.685364 7.821395 4.757632 2.175414 1.092570 3.447727 3.515557 2.188603 3.923880 3.453199 7.166586 6.776845 9.506809 9.087057 8.656185 7.082181 8.696138 8.249254 5.838391 0.000000 6.925983 2.662080 2.414527 6.746987 5.069012 8.387514 4.600749 6.033750 4.054392 9.195870 9.009724 3.756541 2.170724 3.444828 1.092087 6.278917 3.918372 2.187673 3.451343 8.630136 6.705442 10.258962 9.163598 9.013789 8.644695 10.087185 8.988014 4.287945 4.337105 0.000000 4.444828 4.548255 5.565739 2.087939 2.087230 4.793647 3.815340 3.321259 3.267102 6.228178 5.058206 5.199045 5.232256 4.833454 6.641790 1.094488 6.014835 7.532772 7.274990 4.205408 5.335820 6.730408 6.919976 6.392360 4.265896 5.624086 5.856953 6.103495 3.835001 7.154814 0.000000 8.816784 4.639066 5.864803 7.212941 4.761167 9.910299 6.543476 7.472626 5.135251 11.176598 10.300138 6.845852 3.428628 2.166569 3.922105 5.971999 1.095670 3.436663 2.179320 9.667072 9.181814 12.012218 11.550616 11.105520 9.520883 11.171813 10.689116 7.866399 2.511884 5.013988 6.109506 0.000000 9.251054 4.622431 4.840763 8.687089 6.585833 10.672750 6.827976 8.215501 5.945933 11.582235 11.235111 6.195268 3.430929 3.927058 2.167467 7.927402 3.436559 1.095659 2.180723 10.802576 9.133218 12.620661 11.614907 11.390387 10.740651 12.291867 11.274563 6.797658 5.019501 2.514945 8.598984 4.346330 0.000000 10.033570 5.357312 6.152935 8.881197 6.478330 11.316512 7.589885 8.796982 6.359802 12.433120 11.785954 7.411254 3.921596 3.448875 3.446083 7.815992 2.182355 2.182901 1.095388 11.242498 10.164019 13.381909 12.645139 12.289918 11.113829 12.761377 12.003585 8.255072 4.359755 4.358700 8.192854 2.515818 2.516426 0.000000 C14H15N5 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 0 238.18329999999986 AuxInfo=1/0/N:10,11,19,17,18,14,15,12,16,6,13,7,8,9,4,5,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s1;;s1s4s7;s2s5s7;s6;s6;s3s7;s2;s13;s13;s4s5;s14;s15;s17s18;s6;s1;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2374227 0.1675084 0.1511098 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8959 LenP2D= 28996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.874433091231 -814.910884373120 -0.036451281889 -815.101156311973 -0.190271938853 -815.084005530550 0.017150781423 -815.158977737196 -0.074972206646 -815.167662469901 -0.008684732705 -815.168327316969 -0.000664847068 -815.168414925394 -0.000087608425 -815.168428599514 -0.000013674120 -815.168416364917 0.000012234597 -815.168415856818 0.000000508098 -815.168416709981 -0.000000853162 -815.168416746420 -0.000000036439 -815.168416768955 -0.000000022535 -815.168416770989 -0.000000002034 -815.168416771201 -0.000000000212 -815.168416771222 -0.000000000021 -815.168416771240 -0.000000000019 -815.168416771 18 8.112459319732e+02 -4.528708224532e+03 1.585727481839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 7.55D+02 1.93D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.68D+02 2.92D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.06D+00 1.31D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.26D-04 2.13D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.08D-07 3.56D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.00D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.19D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.498 -2.334 185.771 -1.679 -4.219 89.586 560.307 -2.189 414.335 -6.684 -18.080 137.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2299.200S 2017-11-27T19:04:30.000+01:00 -14.08767 -14.03911 -14.03851 -14.00431 -13.99944 -10.00129 -9.98221 -9.96578 -9.95279 -9.95128 -9.94389 -9.92895 -9.90488 -9.90381 -9.90336 -9.90222 -9.90202 -9.89884 -9.88981 -0.97769 -0.91494 -0.87512 -0.81266 -0.79875 -0.75514 -0.73971 -0.70914 -0.67364 -0.67073 -0.63236 -0.61702 -0.60234 -0.57799 -0.55769 -0.54399 -0.53422 -0.50574 -0.48014 -0.46379 -0.45535 -0.43534 -0.42754 -0.42335 -0.41100 -0.40534 -0.39523 -0.38610 -0.38409 -0.38100 -0.36935 -0.36361 -0.35296 -0.34242 -0.32555 -0.32396 -0.31732 -0.31113 -0.30386 -0.30175 -0.26523 -0.25847 -0.25323 -0.24020 -0.22347 -0.21006 -0.20768 -0.19542 -0.07872 -0.05193 -0.03603 -0.02376 0.00485 0.03842 0.07730 0.08809 0.09256 0.09827 0.10841 0.11114 0.11194 0.11585 0.12289 0.12969 0.13744 0.14158 0.14349 0.14866 0.15871 0.16488 0.16803 0.17215 0.17733 0.18042 0.18330 0.19547 0.20670 0.21483 0.21956 0.22924 0.23972 0.23998 0.24289 0.25065 0.25448 0.26240 0.27470 0.27735 0.27946 0.28252 0.28683 0.29443 0.29716 0.30536 0.30892 0.31559 0.32524 0.33054 0.33718 0.33906 0.35451 0.35656 0.36197 0.36911 0.37091 0.37776 0.38558 0.38943 0.39408 0.39933 0.40709 0.40833 0.41744 0.42487 0.43748 0.44050 0.44652 0.46570 0.46747 0.47568 0.47978 0.48516 0.51109 0.52968 0.54824 0.56805 0.56980 0.58075 0.59760 0.60308 0.61297 0.62536 0.62923 0.63400 0.64909 0.66590 0.67421 0.69285 0.70661 0.71326 0.72804 0.74456 0.78090 0.79719 0.83071 0.83975 0.87758 0.88895 0.90434 0.91114 0.93914 0.94669 0.95322 0.97151 0.98123 0.99568 1.00689 1.02362 1.03284 1.03965 1.05886 1.07837 1.08788 1.09852 1.11453 1.12943 1.14470 1.15402 1.17843 1.18370 1.19874 1.23701 1.25619 1.29626 1.31555 1.40174 1.41717 1.42265 1.48520 1.49136 1.52522 1.56555 22.28877 22.35503 22.48246 22.50299 22.56014 22.56326 22.58007 22.60297 22.62369 22.63199 22.63841 22.68694 22.72511 22.77764 31.46523 31.48991 31.49902 31.54363 31.56668 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.378932 -0.263978 -0.008307 -0.091245 -0.070181 -0.025543 0.003896 0.225068 0.141179 -0.717462 -0.672362 -0.423028 0.411275 -0.352556 -0.400889 -0.375259 -0.228434 -0.204048 -0.247385 0.251640 0.306948 0.229288 0.202033 0.234159 0.257005 0.212188 0.198664 0.258567 0.316430 0.284828 0.245751 0.226060 0.226866 0.227764 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 N N N N N C C C C C C C C C C C C C C -0.071984 -0.263978 -0.008307 -0.091245 -0.070181 0.226097 0.003896 0.225068 0.141179 -0.051982 -0.004505 -0.164461 0.411275 -0.036126 -0.116061 -0.129507 -0.002374 0.022818 -0.019622 0.00000 1.37079780e+00 -7.21315558e-01 4.91831107e-02 3.24498430e+02 -2.33380544e+00 1.85771281e+02 -1.67919333e+00 -4.21944513e+00 8.95858529e+01 -10.9668 -3.5029 -0.8520 -0.0007 -0.0005 -0.0002 29.1049 35.9887 49.3478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5202 35.8149 49.3421 79.2588 84.3917 141.7061 153.4526 202.2374 210.4680 221.8076 242.7256 263.0480 298.4011 316.4979 337.4918 376.9461 411.4749 416.5697 448.1916 482.5386 505.6309 516.4946 559.2625 595.0796 615.2106 634.9592 639.7904 675.1056 702.7490 703.3175 744.0469 771.9472 785.3130 827.7825 829.2639 861.2451 870.9022 917.7507 929.0221 936.2095 941.6064 947.0104 971.2050 987.3341 992.7768 1007.0581 1021.0399 1036.6325 1051.7144 1094.2557 1126.1628 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