Gaussian 09 GINC-KIMIK2029 CBGUSER 000249883 EM64L-G09RevD.01 2-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 162.12709999999998 0 1 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26541.inp" -scrdir="/scratch/" chk=000249883.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 000249883 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 14 14 14 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 4 7 9 10 13 10 26 27 5 8 14 6 15 16 7 17 18 19 20 10 11 21 22 23 12 24 13 25 28 1.5093 1.4995 1.4906 1.3723 1.3577 1.4187 1.0101 1.0174 1.557 1.5136 1.1221 1.5356 1.1003 1.1043 1.5403 1.1017 1.1033 1.1119 1.1044 1.4259 1.3958 1.1031 1.0994 1.1021 1.4014 1.0946 1.3991 1.085 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 10 10 10 26 1 1 1 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 1 1 1 6 6 19 4 4 10 1 1 1 21 21 22 2 2 3 8 8 12 11 11 13 2 2 12 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 13 26 27 27 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 3 8 8 12 24 24 13 25 25 12 28 28 107.2256 111.7851 112.3109 118.1127 115.6852 114.4915 111.7016 107.8295 110.1066 110.2375 111.3355 109.5896 107.7506 106.4308 111.156 110.7904 111.296 110.4098 106.8141 104.9763 111.7753 111.059 111.6443 111.0131 106.4721 108.0105 106.3752 112.4564 110.6205 112.2746 106.9564 120.4499 122.4454 117.0883 108.8584 115.0584 108.7722 108.5683 106.8279 108.4497 115.0615 122.8163 121.9961 120.5804 119.7121 119.7038 118.7694 120.4995 120.7307 122.6155 115.6154 121.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 13 13 10 10 26 26 27 27 1 1 1 8 8 8 14 14 14 1 1 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 13 13 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 8 14 5 8 14 6 19 20 6 19 20 21 22 23 21 22 23 3 8 12 28 2 8 2 8 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 2 3 2 3 12 24 12 24 13 25 13 25 2 28 2 28 -8.395 113.2551 -127.9952 115.1054 -123.2445 -4.4948 20.4052 -98.3792 144.8534 -102.7714 138.4441 21.6767 60.5204 -61.5634 176.5733 -178.9008 59.0154 -62.848 -174.3758 1.6129 -1.382 179.1882 -140.4709 43.504 -8.4053 175.5697 -6.643 -127.9846 113.4145 -127.5276 111.1309 -7.47 113.3669 -7.9746 -126.5755 165.2891 -13.1925 -75.1706 106.3478 45.0265 -133.455 18.5343 139.7332 -101.5159 139.7864 -99.0147 19.7362 -101.7692 19.4297 138.1806 -24.2788 91.7666 -148.8358 -145.5637 -29.5182 89.8793 95.8018 -148.1527 -28.7551 -179.5599 -3.845 -0.9992 174.7157 178.657 -0.64 0.1273 -179.1697 0.0816 -179.705 179.3787 -0.4079 0.5616 179.9569 -179.6523 -0.257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5610 LenP2D= 19414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.31D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00435 0.00489 0.00613 0.00670 0.01224 0.01416 0.01504 0.01948 0.02085 0.02113 0.02122 0.02287 0.02366 0.02446 0.03028 0.03242 0.04625 0.04916 0.05092 0.05186 0.05658 0.06411 0.06672 0.06852 0.06952 0.07062 0.07215 0.07426 0.08111 0.09276 0.10445 0.13213 0.14515 0.15803 0.15949 0.15979 0.16027 0.16078 0.16086 0.16301 0.16940 0.18916 0.20120 0.21982 0.23596 0.24695 0.25093 0.25740 0.26017 0.26885 0.27349 0.31262 0.31709 0.32171 0.32672 0.32820 0.33211 0.33311 0.33436 0.33492 0.33550 0.33641 0.33787 0.34134 0.34328 0.34488 0.35469 0.35493 0.41020 0.43040 0.44456 0.44609 0.45673 0.46105 0.47696 0.49787 0.52290 RFO step: Lambda=-6.05089671D-08. 1 2 3 0.00201821 0.00000232 0.00000000 0.00000564 0.00000538 0.00000538 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 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 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 2.81414 2.79721 2.77671 2.59020 2.57644 2.62787 1.91683 1.92298 2.98050 2.88716 2.12247 2.93835 2.09125 2.08349 2.91048 2.08629 2.08545 2.08888 2.11852 2.71397 2.65982 2.08657 2.11568 2.08789 2.67809 2.07008 2.66559 2.06700 2.07207 1.89111 2.00879 2.02405 2.05810 2.13389 2.04751 2.09904 1.82576 1.96176 1.91580 1.99062 1.88985 1.87850 1.82991 1.92198 1.94929 1.91843 1.96267 1.88173 1.79396 1.92711 1.96590 1.91208 1.96952 1.89379 1.78789 1.92926 1.96235 1.97726 1.92691 1.88109 2.10591 2.13385 2.04337 1.91661 1.97302 1.91763 1.88427 1.88399 1.88587 2.00938 2.14862 2.12518 2.10363 2.05042 2.12911 2.05868 2.12000 2.10448 2.15364 2.01516 2.11438 0.37524 2.54408 -1.64906 2.67327 -1.44107 0.64898 -0.68223 -2.79401 1.38616 -2.97200 1.19940 -0.90361 0.98559 -1.11978 3.05527 -3.06462 1.11320 -0.99494 3.12471 -0.01764 -0.00470 3.13687 -3.05776 0.08457 0.00426 -3.13659 0.07814 -1.98473 2.20827 -2.07215 2.14816 0.05798 2.12038 0.05751 -2.03267 2.88440 -0.26841 -1.32422 1.80615 0.77281 -2.38001 -0.47489 1.56343 -2.59957 1.59039 -2.65447 -0.53428 -2.59626 -0.55794 1.56225 0.70014 2.77854 -1.39310 -1.34886 0.72953 2.84108 2.82236 -1.38243 0.72912 -3.12550 0.01529 0.02675 -3.11565 3.13857 0.00283 -0.01386 3.13358 -0.00625 -3.13992 3.12923 -0.00444 0.01647 -3.12510 -3.13297 0.00865 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00008 -0.00009 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00009 0.00006 -0.00006 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00033 0.00029 0.00017 0.00000 -0.00004 0.00007 0.00000 0.00007 0.00000 0.00002 -0.00002 0.00005 -0.00011 -0.00004 0.00004 -0.00002 -0.00008 0.00004 0.00006 -0.00009 0.00002 -0.00001 0.00014 -0.00004 0.00000 0.00013 0.00001 0.00003 -0.00005 -0.00005 -0.00006 -0.00002 0.00004 -0.00001 0.00005 0.00007 -0.00003 0.00000 -0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00188 -0.00186 -0.00199 -0.00110 -0.00108 -0.00121 0.00112 0.00110 0.00115 0.00026 0.00024 0.00029 -0.00044 -0.00053 -0.00050 0.00049 0.00040 0.00043 -0.00002 -0.00003 -0.00003 0.00004 -0.00016 -0.00016 0.00017 0.00018 0.00189 0.00200 0.00191 0.00185 0.00196 0.00187 0.00197 0.00208 0.00199 0.00004 0.00023 0.00013 0.00031 0.00009 0.00028 -0.00123 -0.00111 -0.00111 -0.00125 -0.00113 -0.00113 -0.00120 -0.00108 -0.00108 0.00010 0.00017 0.00002 0.00007 0.00013 -0.00001 0.00000 0.00007 -0.00008 0.00022 0.00021 0.00004 0.00003 -0.00017 -0.00021 0.00002 -0.00003 -0.00008 -0.00002 -0.00003 0.00003 0.00009 0.00001 0.00003 -0.00005 -0.00005 -0.00014 -0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00010 0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00031 -0.00003 0.00002 -0.00005 0.00003 -0.00013 0.00004 0.00001 0.00008 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00007 0.00005 0.00021 -0.00002 0.00005 -0.00006 0.00002 -0.00001 -0.00017 0.00009 -0.00010 0.00006 0.00014 0.00000 0.00000 0.00006 -0.00013 -0.00014 0.00020 -0.00047 -0.00016 0.00022 0.00002 0.00019 0.00015 0.00004 -0.00012 0.00013 -0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00003 0.00005 0.00007 0.00012 -0.00012 -0.00006 -0.00008 0.00008 0.00002 -0.00010 -0.00003 -0.00015 0.00018 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00059 -0.00082 -0.00070 -0.00031 -0.00054 -0.00041 -0.00016 -0.00011 -0.00010 -0.00036 -0.00031 -0.00030 -0.00005 0.00002 -0.00002 0.00011 0.00018 0.00015 0.00026 -0.00001 0.00005 -0.00015 -0.00009 0.00017 0.00006 0.00032 0.00109 0.00125 0.00096 0.00137 0.00153 0.00124 0.00121 0.00137 0.00108 -0.00061 -0.00065 -0.00081 -0.00086 -0.00070 -0.00075 -0.00107 -0.00136 -0.00113 -0.00114 -0.00143 -0.00120 -0.00107 -0.00136 -0.00113 0.00078 0.00066 0.00061 0.00119 0.00107 0.00103 0.00086 0.00073 0.00069 -0.00006 -0.00034 -0.00001 -0.00030 0.00004 0.00059 0.00000 0.00055 0.00004 -0.00002 -0.00054 -0.00060 -0.00007 0.00014 -0.00001 0.00021 -0.00002 -0.00021 -0.00014 -0.00004 0.00000 -0.00003 0.00005 0.00001 0.00000 0.00009 -0.00006 0.00000 -0.00002 0.00006 0.00024 -0.00002 0.00003 -0.00001 0.00005 -0.00011 0.00002 0.00002 0.00006 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00024 0.00035 0.00039 -0.00002 0.00001 0.00000 0.00002 0.00004 -0.00016 0.00011 -0.00011 0.00011 0.00003 -0.00008 0.00004 0.00005 -0.00021 -0.00008 0.00025 -0.00058 -0.00014 0.00021 0.00017 0.00016 0.00014 0.00015 -0.00010 0.00016 -0.00006 -0.00007 -0.00008 0.00001 -0.00003 0.00002 0.00010 0.00013 0.00010 -0.00011 -0.00011 -0.00012 0.00010 0.00003 -0.00013 -0.00002 -0.00015 0.00017 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00248 -0.00269 -0.00268 -0.00142 -0.00162 -0.00161 0.00096 0.00099 0.00105 -0.00009 -0.00007 -0.00001 -0.00049 -0.00050 -0.00051 0.00059 0.00058 0.00057 0.00023 -0.00004 0.00002 -0.00011 -0.00025 0.00002 0.00023 0.00050 0.00298 0.00325 0.00287 0.00322 0.00349 0.00311 0.00318 0.00345 0.00307 -0.00055 -0.00041 -0.00070 -0.00055 -0.00061 -0.00047 -0.00230 -0.00247 -0.00224 -0.00239 -0.00256 -0.00233 -0.00227 -0.00244 -0.00221 0.00088 0.00082 0.00064 0.00126 0.00120 0.00102 0.00085 0.00080 0.00061 0.00016 -0.00013 0.00003 -0.00027 -0.00013 0.00038 0.00001 0.00052 -0.00003 -0.00004 -0.00056 -0.00057 0.00002 0.00015 0.00002 0.00016 2.81412 2.79699 2.77657 2.59016 2.57644 2.62784 1.91688 1.92299 2.98050 2.88724 2.12241 2.93835 2.09123 2.08355 2.91072 2.08627 2.08548 2.08887 2.11857 2.71386 2.65984 2.08658 2.11574 2.08792 2.67809 2.07010 2.66562 2.06701 2.07207 1.89135 2.00914 2.02444 2.05808 2.13390 2.04751 2.09905 1.82580 1.96160 1.91591 1.99051 1.88996 1.87853 1.82984 1.92202 1.94934 1.91822 1.96259 1.88199 1.79338 1.92698 1.96611 1.91225 1.96968 1.89393 1.78805 1.92916 1.96251 1.97720 1.92684 1.88101 2.10592 2.13383 2.04339 1.91670 1.97316 1.91773 1.88416 1.88388 1.88575 2.00949 2.14865 2.12505 2.10362 2.05027 2.12928 2.05865 2.12004 2.10447 2.15366 2.01514 2.11438 0.37275 2.54139 -1.65174 2.67186 -1.44269 0.64736 -0.68126 -2.79302 1.38721 -2.97209 1.19934 -0.90362 0.98510 -1.12028 3.05476 -3.06403 1.11378 -0.99436 3.12494 -0.01768 -0.00468 3.13677 -3.05802 0.08459 0.00449 -3.13609 0.08113 -1.98148 2.21114 -2.06893 2.15165 0.06108 2.12357 0.06096 -2.02961 2.88385 -0.26882 -1.32492 1.80560 0.77219 -2.38047 -0.47719 1.56096 -2.60180 1.58800 -2.65703 -0.53662 -2.59853 -0.56038 1.56004 0.70102 2.77936 -1.39246 -1.34761 0.73073 2.84209 2.82321 -1.38163 0.72973 -3.12534 0.01516 0.02678 -3.11591 3.13845 0.00321 -0.01385 3.13410 -0.00628 -3.13996 3.12867 -0.00501 0.01649 -3.12495 -3.13294 0.00880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.009257 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.612694e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 4 7 9 10 13 10 26 27 5 8 14 6 15 16 7 17 18 19 20 10 11 21 22 23 12 24 13 25 28 1.4892 1.4802 1.4694 1.3707 1.3634 1.3906 1.0143 1.0176 1.5772 1.5278 1.1232 1.5549 1.1066 1.1025 1.5402 1.104 1.1036 1.1054 1.1211 1.4362 1.4075 1.1042 1.1196 1.1049 1.4172 1.0954 1.4106 1.0938 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 7 10 10 10 26 1 1 1 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 1 1 1 6 6 19 4 4 10 1 1 1 21 21 22 2 2 3 8 8 12 11 11 13 2 2 12 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 13 26 27 27 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 3 8 8 12 24 24 13 25 25 12 28 28 108.3523 115.095 115.9697 117.9206 122.2627 117.3135 120.2659 104.6086 112.4007 109.7673 114.0542 108.2804 107.6301 104.8462 110.1213 111.6859 109.9177 112.453 107.8154 102.7864 110.4153 112.6377 109.5541 112.8453 108.5059 102.4386 110.5385 112.4343 113.2886 110.4038 107.7784 120.6597 122.2608 117.0766 109.8135 113.0459 109.8722 107.9608 107.9448 108.0524 115.1291 123.1068 121.764 120.5294 117.4805 121.9892 117.9535 121.4671 120.5777 123.3947 115.4603 121.145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 13 13 10 10 26 26 27 27 1 1 1 8 8 8 14 14 14 1 1 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 13 13 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 8 14 5 8 14 6 19 20 6 19 20 21 22 23 21 22 23 3 8 12 28 2 8 2 8 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 2 3 2 3 12 24 12 24 13 25 13 25 2 28 2 21.4994 145.7649 -94.484 153.1671 -82.5674 37.1837 -39.0887 -160.085 79.4214 -170.2829 68.7207 -51.7729 56.47 -64.1587 175.054 -175.5898 63.7816 -57.0057 179.0324 -1.0107 -0.2693 179.7296 -175.1969 4.8456 0.2442 -179.7134 4.4773 -113.7168 126.5246 -118.7255 123.0804 3.3218 121.4891 3.2951 -116.4636 165.2641 -15.3788 -75.8723 103.4848 44.2785 -136.3644 -27.2092 89.5782 -148.9442 91.1228 -152.0899 -30.6123 -148.7548 -31.9675 89.5101 40.1153 159.1984 -79.8187 -77.2842 41.7989 162.7818 161.7093 -79.2076 41.7753 -179.0781 0.8761 1.5325 -178.5133 179.8271 0.162 -0.794 179.5409 -0.3579 -179.9041 179.2918 -0.2544 0.9439 -179.0549 -179.5057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.920008 0.000000 4.400540 2.354800 0.000000 1.509284 3.829648 2.947591 0.000000 2.478191 4.499762 3.359518 1.557050 0.000000 2.459578 5.829867 4.869942 2.476924 1.535615 0.000000 1.499509 5.844871 5.295750 2.422164 2.439941 1.540349 0.000000 2.477820 2.457057 2.487839 1.513607 2.535808 3.626206 3.434847 0.000000 1.490589 5.871740 5.069927 2.483879 3.507362 3.376475 2.483437 3.572681 0.000000 3.805272 1.372287 1.418664 2.551783 3.249163 4.630241 4.741048 1.425868 4.722445 0.000000 2.807310 2.806672 3.726024 2.550716 3.529251 4.251377 3.653141 1.395798 3.985803 2.407052 0.000000 4.199399 2.418364 4.172691 3.834037 4.719913 5.549970 5.013065 2.429527 5.301015 2.758778 1.401432 0.000000 5.048434 1.357716 3.602273 4.297583 5.081251 6.193909 5.933211 2.785003 6.082876 2.341462 2.410130 1.399070 0.000000 2.169958 4.054323 2.674545 1.122105 2.203431 3.182425 3.240204 2.141433 2.474735 2.728341 3.323378 4.481744 4.734288 0.000000 3.281847 4.867104 3.221718 2.207191 1.100298 2.189994 3.322537 3.218395 3.989971 3.573355 4.408574 5.525875 5.677744 2.335080 0.000000 3.181659 4.086470 3.314762 2.205603 1.104350 2.181858 3.048047 2.532947 4.417434 3.037356 3.378207 4.358675 4.621265 2.981793 1.770092 0.000000 3.361613 6.270602 5.493126 3.360897 2.197024 1.101659 2.199577 4.251724 4.397337 5.189696 4.722779 5.907651 6.560387 4.167210 2.814280 2.355193 0.000000 3.024824 6.636750 5.361917 3.087616 2.189319 1.103345 2.192919 4.438214 3.493523 5.355819 5.190718 6.522801 7.114051 3.474289 2.358141 3.014851 1.766447 0.000000 2.103588 5.789172 5.661712 2.961737 2.966835 2.194422 1.111940 3.533006 3.301602 4.874050 3.372810 4.603828 5.657953 3.958677 3.993748 3.207714 2.396773 3.063107 0.000000 2.175598 6.882441 6.254517 3.336880 3.374784 2.209490 1.104352 4.442401 2.552214 5.761964 4.597668 5.952837 6.939902 3.963528 4.100728 4.075229 2.771838 2.409098 1.781085 0.000000 2.121690 5.533997 4.802919 2.721930 4.038297 4.247914 3.427649 3.506739 1.103076 4.478228 3.930251 5.098973 5.763509 2.418845 4.435422 4.883606 5.286484 4.413762 4.127691 3.624181 0.000000 2.195186 6.424331 5.233037 2.821161 3.499999 3.284381 2.805716 4.159956 1.099442 5.164269 4.818875 6.158970 6.817126 2.563832 3.713715 4.546658 4.349870 3.056925 3.824358 2.724832 1.788274 0.000000 2.119840 6.698348 6.108634 3.429050 4.362737 3.930156 2.742615 4.388486 1.102076 5.635526 4.515493 5.789926 6.736067 3.560324 4.937482 5.218745 4.837981 4.027266 3.400242 2.438214 1.770655 1.786130 0.000000 2.419005 3.901182 4.634087 2.769726 3.715148 4.033520 3.096792 2.158916 3.603262 3.409478 1.094598 2.163887 3.404323 3.646860 4.710543 3.704690 4.480756 4.970405 2.661258 3.909476 3.722129 4.534701 3.896231 0.000000 4.817945 3.394372 5.256457 4.712468 5.586109 6.234820 5.528700 3.413528 5.893915 3.843595 2.164421 1.085006 2.164727 5.415789 6.467985 5.209113 6.514529 7.240024 4.957219 6.383927 5.714186 6.836789 6.213508 2.494558 0.000000 4.248044 3.172047 1.010054 2.743165 2.738025 4.253058 4.930662 2.741610 4.925290 2.067597 4.089189 4.751361 4.349319 2.478573 2.366862 2.767288 4.847937 4.640198 5.394143 5.861231 4.843996 4.916253 5.990423 4.867134 5.828592 0.000000 5.407681 2.447475 1.017418 3.957725 4.259286 5.789997 6.281521 3.360219 6.067906 2.060212 4.467146 4.656200 3.802053 3.668693 4.032250 4.077300 6.337118 6.272554 6.600154 7.256149 5.743945 6.215515 7.106081 5.453197 5.714648 1.677898 0.000000 6.120979 2.081135 4.433872 5.392049 6.135679 7.251450 6.987531 3.880218 7.134270 3.312856 3.419347 2.184716 1.095957 5.796119 6.704291 5.606336 7.561930 8.187393 6.646645 7.988418 6.765859 7.889666 7.752849 4.332302 2.530494 5.234414 4.431725 0.000000 1.4104808 0.5480272 0.4826498 -9.91761 -9.91717 -9.90839 -9.90189 -9.90108 -9.89862 -9.89676 -9.88842 -0.87117 -0.84308 -0.80543 -0.72800 -0.70920 -0.68051 -0.64515 -0.61325 -0.56524 -0.55137 -0.52868 -0.50618 -0.47021 -0.46117 -0.44028 -0.43261 -0.41215 -0.40445 -0.38922 -0.37688 -0.36574 -0.36332 -0.35220 -0.33462 -0.32899 -0.31750 -0.31452 -0.30709 -0.29933 -0.28105 -0.26650 -0.23249 -0.19331 -0.18081 -0.16355 -0.03713 -0.02036 0.05627 0.06720 0.08421 0.09207 0.09970 0.10682 0.11664 0.11844 0.12315 0.13400 0.14545 0.15158 0.15503 0.16072 0.16119 0.17301 0.18192 0.18716 0.20392 0.20988 0.22107 0.22228 0.24236 0.24467 0.24844 0.25391 0.26654 0.28350 0.28578 0.29063 0.30346 0.31016 0.31286 0.32823 0.33238 0.34990 0.36760 0.36998 0.37796 0.38311 0.38839 0.39529 0.39753 0.40475 0.41937 0.42841 0.43225 0.44825 0.45512 0.46761 0.47926 0.49665 0.50290 0.52461 0.53652 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15951 0.83073 0.83766 0.79021 0.98406 0.95826 1.03328 0.20508 0.12122 0.23211 1.15971 0.83040 0.88308 0.72973 1.03016 0.92899 0.98010 0.11724 0.17107 0.22565 1.15923 0.83110 0.83255 0.77520 0.99182 1.09205 1.02765 0.16897 0.41410 0.32024 1.17437 0.81395 0.72621 0.65965 0.86182 0.92543 0.80805 0.03218 0.16439 0.02430 1.17430 0.81418 0.72652 0.62560 0.87440 0.90740 0.88449 0.11493 0.19263 0.15273 1.17429 0.81421 0.72676 0.61032 0.88253 0.91766 0.86688 0.14178 0.23349 0.09891 1.17437 0.81419 0.73490 0.62167 0.87046 0.88478 0.86780 0.17813 0.14979 0.11601 1.17433 0.81391 0.75510 0.36094 0.89454 0.86320 0.85574 -0.14374 0.03764 0.06563 1.17430 0.81428 0.73581 0.69432 0.92352 0.84792 0.90491 0.22611 0.15430 0.19138 1.17441 0.81401 0.76732 0.35049 0.90039 0.80800 0.83534 0.14067 0.08059 0.16664 1.17440 0.81399 0.75715 0.53288 0.93943 0.82836 0.84830 0.06123 0.16302 0.19169 1.17433 0.81414 0.75072 0.49678 0.91264 0.86156 0.86811 -0.07193 0.21376 0.18333 1.17442 0.81419 0.76689 0.49321 0.95654 0.81322 0.81866 0.16394 0.17492 0.17798 0.50983 0.24879 0.51878 0.26363 0.51425 0.24628 0.51493 0.25677 0.51667 0.25960 0.51580 0.26218 0.51614 0.26511 0.51397 0.24439 0.51778 0.28044 0.51514 0.25760 0.51095 0.21032 0.51886 0.25424 0.50677 0.19611 0.49520 0.19544 0.51757 0.24898 -3.5969 0.0231 1.1723 3.7832 -79.0499 -76.8831 -73.2831 -3.0001 -1.6862 4.2457 -2.6445 -0.4777 3.1223 -3.0001 -1.6862 4.2457 -14.0236 -6.0072 12.1795 4.5128 -9.9756 -14.7901 6.6506 9.9222 -1.6324 10.8104 -2225.0090 -534.2422 -637.9454 25.4368 -90.4853 69.5346 -53.4404 -36.4850 -27.3883 -441.0826 -475.8219 -164.8207 2.0346 -23.1692 33.5534 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 0 162.12709999999998 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961654 0.000000 4.397929 2.330537 0.000000 1.489177 3.853293 2.950323 0.000000 2.426935 4.598243 3.388920 1.577211 0.000000 2.354833 5.836421 4.901859 2.482352 1.554907 0.000000 1.480218 6.148234 5.279736 2.407651 2.418648 1.540162 0.000000 2.507178 2.468147 2.469630 1.527818 2.605035 3.601734 3.699880 0.000000 1.469372 5.466834 5.006905 2.496554 3.745051 3.735322 2.500987 3.246606 0.000000 3.835038 1.370673 1.390609 2.575778 3.340605 4.654700 4.940895 1.436171 4.447585 0.000000 2.873215 2.827646 3.717653 2.571191 3.581683 4.151792 4.131216 1.407518 3.462309 2.425682 0.000000 4.282228 2.442452 4.170560 3.869676 4.795276 5.462927 5.542307 2.452767 4.722714 2.781796 1.417184 0.000000 5.107699 1.363395 3.581523 4.320522 5.164354 6.144536 6.367693 2.793599 5.549799 2.342580 2.423268 1.410567 0.000000 2.147205 4.070342 2.703701 1.123165 2.204631 3.238846 2.962413 2.152946 2.618769 2.745958 3.356676 4.530187 4.760432 0.000000 3.131463 5.117890 3.432511 2.216557 1.106644 2.194265 2.926633 3.356846 4.248160 3.804114 4.516872 5.692077 5.890767 2.311160 0.000000 3.233282 4.177413 3.200163 2.233453 1.102536 2.223246 3.358412 2.634481 4.583997 3.093726 3.521964 4.514398 4.743841 2.936320 1.785171 0.000000 2.734211 5.836871 5.308295 2.977677 2.198680 1.104015 2.174663 3.709564 4.149530 4.825431 3.922205 5.126270 5.935376 3.944328 3.069891 2.427921 0.000000 3.338809 6.742897 5.588261 3.421217 2.226332 1.103570 2.215795 4.608434 4.614418 5.534912 5.234919 6.520660 7.138389 3.994546 2.418633 2.796715 1.791685 0.000000 2.135652 6.925814 6.284879 3.358809 3.405463 2.222649 1.105387 4.469380 2.851571 5.807974 4.603603 5.973159 6.967943 3.975991 3.980241 4.228786 2.458720 2.732325 0.000000 2.171269 6.713658 5.514807 2.860696 2.831312 2.198371 1.121075 4.327789 2.763115 5.420955 4.971342 6.385519 7.091804 3.009673 2.919913 3.898029 3.093059 2.472155 1.798735 0.000000 2.116153 4.857609 4.755540 2.734396 4.214451 4.464690 3.437405 2.953940 1.104163 4.032463 2.985205 4.047195 4.833200 2.820202 4.782341 4.883387 4.753998 5.436995 3.804662 3.796414 0.000000 2.168058 5.917931 5.082443 2.848971 4.006982 4.122693 2.855372 3.814441 1.119570 4.807517 4.323425 5.560213 6.205907 2.529868 4.222941 4.958556 4.767508 4.839627 3.346387 2.661118 1.798614 0.000000 2.117424 6.377913 6.075065 3.438574 4.510318 4.148220 2.749594 4.146541 1.104866 5.431833 4.086585 5.299898 6.295494 3.682835 5.066960 5.349962 4.429893 4.962378 2.654946 3.051833 1.786516 1.800225 0.000000 2.459867 3.922718 4.605623 2.747231 3.701113 3.847969 3.620756 2.145707 3.029847 3.413678 1.095439 2.203007 3.435054 3.645540 4.709774 3.818807 3.506744 4.943801 3.862166 4.564057 2.720191 4.052758 3.398483 0.000000 4.930466 3.422084 5.262892 4.764232 5.666352 6.133977 6.150421 3.451022 5.279494 3.875054 2.196178 1.093810 2.180798 5.483550 6.627074 5.386809 5.657234 7.197449 6.413996 7.065774 4.575472 6.211688 5.672715 2.568490 0.000000 4.082969 3.273817 1.014344 2.625471 2.842254 4.371483 4.752129 2.713922 4.747257 2.113907 4.098476 4.818416 4.438357 2.194147 2.625085 2.865314 4.954069 4.936646 5.817939 4.833118 4.707602 4.677239 5.820173 4.820102 5.905902 0.000000 5.408810 2.462756 1.017597 3.967460 4.324838 5.857825 6.291136 3.368570 5.960896 2.065900 4.491274 4.692017 3.822643 3.668779 4.281950 4.019191 6.238175 6.493008 7.300382 6.498093 5.633848 5.996554 7.035662 5.457456 5.756949 1.762066 0.000000 6.182574 2.084814 4.415145 5.415431 6.222896 7.201184 7.448701 3.889285 6.565316 3.313359 3.431782 2.189037 1.096490 5.821630 6.932367 5.732646 6.936566 8.184319 8.016497 8.185771 5.782715 7.223956 7.272139 4.369005 2.534122 5.343522 4.454659 0.000000 1.3929457 0.5513923 0.4788927 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5609 LenP2D= 19397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.322269177017 -553.388014930918 -0.065745753901 -553.535060796055 -0.147045865137 -553.536333218456 -0.001272422401 -553.548075384995 -0.011742166538 -553.548814700963 -0.000739315968 -553.548839416261 -0.000024715298 -553.548848637869 -0.000009221608 -553.548895513460 -0.000046875591 -553.548895513524 -0.000000000065 -553.548895767147 -0.000000253623 -553.548895850069 -0.000000082922 -553.548895862321 -0.000000012252 -553.548895862711 -0.000000000390 -553.548895862798 -0.000000000087 -553.548895862797 0.000000000002 -553.548895863 16 5.509993413325e+02 -2.893969695423e+03 9.861191383422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41513822e+00 9.06892922e-03 4.61199371e-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 7 7 7 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 -0.014474774 0.015680224 0.007720808 -0.001261153 0.007146277 0.003087889 -0.001067375 -0.012115850 -0.002083345 0.002846529 0.003117412 -0.010003142 0.002676781 -0.001650741 0.009268845 -0.009657564 -0.000114608 0.003638913 0.007964711 -0.013033125 -0.006758872 0.001866637 0.008535840 0.004041311 0.009768544 -0.007107912 -0.009419601 0.012081205 0.005209759 0.003725744 -0.006010463 -0.008181308 -0.005665647 0.004513804 -0.005536708 -0.003920808 0.006397281 0.000443993 0.003517672 -0.001656660 -0.006754082 -0.002147523 -0.001240754 0.002359644 0.002735685 0.001200529 -0.000358831 -0.001045032 -0.000589135 -0.001742977 0.000688447 -0.000743414 0.002186318 -0.001037899 -0.003506788 -0.000358906 0.003164337 0.001571211 0.002397703 -0.002089637 0.000349311 0.001143580 0.000258494 -0.005763760 0.005123572 0.006911384 -0.001456686 -0.000242093 -0.001138778 -0.001964562 0.004166325 0.000832980 0.002475872 -0.004430214 -0.004048282 -0.013355102 0.003678126 0.002608262 0.008835476 0.000690164 -0.002439051 0.000200299 -0.000251584 -0.000403154 0.015680224 0.005641348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.562743096579 -553.562823519809 -0.000080423230 -553.562823136527 0.000000383282 -553.562794104268 0.000029032259 -553.562794158554 -0.000000054287 -553.562794344933 -0.000000186379 -553.562794489980 -0.000000145047 -553.562794495222 -0.000000005242 -553.562794495459 -0.000000000237 -553.562794495542 -0.000000000083 -553.562794495527 0.000000000015 -553.562794496 11 5.507491049620e+02 -2.890791864031e+03 9.846621119356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.002501 -13.989028 -13.976829 -9.965317 -9.936006 -9.919512 -9.918409 -9.910319 -9.902636 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0.745160 0.822398 0.858960 0.876827 0.878710 0.906061 0.916743 0.940971 0.947977 0.961072 0.984603 1.001458 1.022971 1.037041 1.047351 1.057349 1.100554 1.116358 1.133198 1.138599 1.149492 1.159810 1.182425 1.213994 1.235460 1.263969 1.347747 1.359205 1.438461 1.461004 1.537073 1.582522 22.348453 22.502187 22.526016 22.574644 22.598434 22.615731 22.650506 22.676845 22.695116 22.761861 31.477789 31.552777 31.576706 22.046132 22.048755 22.046392 15.956398 15.958766 15.958499 15.956274 15.957576 15.954035 15.957639 15.954716 15.957635 15.955241 1.823074 1.690794 1.913491 1.645304 1.461373 1.653884 1.609425 1.495882 1.496035 1.606767 1.372209 1.487845 1.309101 1.394949 1.109781 1.148538 1.387835 1.257692 1.286046 1.029400 1.129644 1.186109 1.238838 1.315977 1.452859 1.335251 1.340896 1.351712 1.305939 1.195118 1.244860 1.346621 1.849584 1.518700 1.674962 1.586014 1.597628 1.322368 1.192783 1.200501 1.656729 1.410000 1.094146 1.260827 1.288485 1.228589 1.406971 1.214602 1.216369 1.264480 1.211406 1.432179 1.254037 1.169731 1.456916 1.169177 1.419431 1.405902 1.337176 1.310078 1.680482 1.404112 1.565037 1.238890 1.236347 1.213333 1.376257 1.446630 1.403442 1.339816 1.511425 1.625723 2.329814 1.500215 1.767076 1.811452 1.755685 1.854625 2.090550 2.275866 2.385363 2.241293 2.007621 2.583303 2.474915 1.811006 2.098373 1.929006 1.864160 2.069036 1.796049 2.010335 2.253189 2.485802 2.680928 2.150110 2.656008 2.027490 2.040705 2.160956 2.627032 2.294819 2.327494 2.720785 2.947337 2.791999 2.651370 2.691840 2.908240 2.879922 2.868302 3.048078 2.867963 2.908370 2.714743 2.781612 2.754550 2.787866 2.868309 2.588908 2.663316 2.667776 2.720369 2.703220 2.590701 2.705933 2.732071 2.799101 3.298579 3.279786 2.936298 3.023267 3.881408 3.909291 57.409185 57.407829 57.405682 57.399337 57.403153 57.402640 57.398969 57.377576 57.392378 57.386890 80.070513 80.072189 80.070942 5.507491049620D+02 PT6247.100S Fri Feb 2 21:14:11 2018 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 N N N 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 -0.152120 -0.056127 -0.612908 -0.190354 -0.467174 -0.466836 -0.412100 0.322691 -0.666832 -0.037867 -0.310452 -0.203430 -0.353974 0.241381 0.217589 0.239467 0.228306 0.223726 0.222018 0.218752 0.241642 0.201787 0.227258 0.278726 0.226898 0.297122 0.309363 0.233449 0.00000 -9.91951 -9.91841 -9.91032 -9.90264 -9.90108 -9.89862 -9.89756 -9.88927 -0.87106 -0.84917 -0.80291 -0.72323 -0.70963 -0.67625 -0.64192 -0.60906 -0.56524 -0.55404 -0.52670 -0.50449 -0.47657 -0.46500 -0.44074 -0.43948 -0.41031 -0.39936 -0.38690 -0.37903 -0.37235 -0.35679 -0.34562 -0.33394 -0.32874 -0.31933 -0.31500 -0.30632 -0.29930 -0.28387 -0.27027 -0.23040 -0.19379 -0.17460 -0.16419 -0.03786 -0.01584 0.05356 0.07147 0.08256 0.10170 0.10239 0.10914 0.11654 0.12509 0.12834 0.13871 0.14188 0.14845 0.15787 0.16077 0.16872 0.17473 0.18316 0.19578 0.19907 0.20805 0.21319 0.22181 0.22949 0.23163 0.23747 0.25304 0.26811 0.27324 0.28181 0.28655 0.29186 0.29897 0.31104 0.32251 0.33969 0.34845 0.36317 0.36829 0.37715 0.38098 0.38330 0.39599 0.40637 0.41036 0.41771 0.43315 0.43814 0.44828 0.45221 0.47198 0.48961 0.49391 0.51117 0.51578 0.55952 0.57007 0.57762 0.58443 0.61536 0.64231 0.64754 0.67774 0.69120 0.70142 0.72784 0.74516 0.82240 0.85896 0.87683 0.87871 0.90606 0.91674 0.94097 0.94798 0.96107 0.98460 1.00146 1.02297 1.03704 1.04735 1.05735 1.10055 1.11636 1.13320 1.13860 1.14949 1.15981 1.18242 1.21399 1.23546 1.26397 1.34775 1.35920 1.43846 1.46100 1.53707 1.58252 22.34845 22.50219 22.52602 22.57464 22.59843 22.61573 22.65051 22.67684 22.69512 22.76186 31.47779 31.55278 31.57671 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 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 -14.00250 -13.98903 -13.97683 -9.96532 -9.93601 -9.91951 -9.91841 -9.91032 -9.90264 -9.90108 -9.89862 -9.89756 -9.88927 -0.87106 -0.84917 -0.80291 -0.72323 -0.70963 -0.67625 -0.64192 -0.60906 -0.56524 -0.55404 -0.52670 -0.50449 -0.47657 -0.46500 -0.44074 -0.43948 -0.41031 -0.39936 -0.38690 -0.37903 -0.37235 -0.35679 -0.34562 -0.33394 -0.32874 -0.31933 -0.31500 -0.30632 -0.29930 -0.28387 -0.27027 -0.23040 -0.19379 -0.17460 -0.16419 -0.03786 -0.01584 0.05356 0.07147 0.08256 0.10170 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15937 0.83090 0.82721 0.76056 0.92972 1.15448 0.93418 0.12590 0.33886 0.08133 1.15970 0.83042 0.88211 0.73107 1.02657 0.94426 0.96971 0.10916 0.19409 0.21778 1.15905 0.83134 0.81657 0.74572 0.99086 1.09313 1.06962 0.19391 0.38974 0.36005 1.17438 0.81400 0.72393 0.65738 0.85590 0.91023 0.82045 0.01817 0.17024 0.01952 1.17432 0.81420 0.72495 0.63766 0.88117 0.89241 0.87585 0.14944 0.16492 0.14760 1.17430 0.81422 0.72640 0.62382 0.87716 0.90631 0.87423 0.15471 0.16359 0.13150 1.17437 0.81422 0.73409 0.61306 0.82721 0.91632 0.87754 0.09443 0.18957 0.13004 1.17433 0.81398 0.75086 0.37705 0.88380 0.85927 0.86435 -0.15001 0.03169 0.08576 1.17427 0.81435 0.73348 0.70041 0.95456 0.88166 0.84681 0.22830 0.18363 0.13744 1.17441 0.81401 0.76875 0.33435 0.90551 0.81354 0.82622 0.12493 0.11891 0.11851 1.17441 0.81402 0.75541 0.55347 0.94204 0.82496 0.83732 0.06781 0.16504 0.19780 1.17435 0.81419 0.74842 0.50727 0.90588 0.86160 0.86124 -0.06951 0.20927 0.19834 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1.8513 -1.3829 9.2859 -12.2349 -12.6522 4.8576 8.4743 4.6098 10.0928 -2256.8579 -450.0537 -710.6657 -16.0341 -55.3501 26.9497 -27.8617 7.4228 -22.9021 -439.8326 -480.0615 -162.8100 7.3475 0.3171 17.4970 0 -553.5627945 7.657E-9 2.226E-5 -3.0619562,0.7221336,2.3398226,-1.7748854,-1.5902155,4.0257317 C01 [X(C10H15N3)] -1.2858153 0.3794412 0.2641246 @ -0.000030472 0.000032242 -0.000043595 -0.000001984 -0.000019429 -0.000001252 0.000005096 -0.000020668 -0.000021696 -0.000024624 0.000006827 0.000021601 0.000008577 0.000045917 -0.000029731 -0.000037342 -0.000075755 0.000066141 0.000078649 0.000035181 -0.000031671 0.000025487 0.000017775 0.000038204 0.000009726 -0.000041351 0.000023839 -0.000010024 -0.000021743 0.000000660 0.000011640 -0.000034357 0.000004843 -0.000009841 -0.000002861 -0.000011169 0.000003164 0.000020657 0.000004069 0.000001252 0.000001372 -0.000002538 -0.000009410 -0.000012711 -0.000009336 0.000004080 -0.000028799 0.000001383 0.000012254 0.000016250 0.000009646 -0.000017501 -0.000002983 0.000001421 0.000010958 0.000012321 -0.000003003 -0.000006644 0.000015265 0.000000770 -0.000001231 0.000015048 -0.000008955 0.000001675 0.000024117 -0.000008311 0.000002830 0.000013738 -0.000010668 -0.000007322 0.000015917 -0.000009249 -0.000002528 -0.000010518 0.000006046 -0.000018769 0.000007808 0.000007672 0.000002748 -0.000002683 0.000000477 -0.000000446 -0.000006578 0.000004402 162.12709999999998 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249883 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28220.inp" -scrdir="/scratch/" chk=000249883-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 000249883 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 14 14 14 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 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 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 (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| 0.000256 0.000063 0.110086 0.032693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.8178460915 160 372 160 48 48 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 28 28 28 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 0 162.12709999999998 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961653 0.000000 4.397930 2.330537 0.000000 1.489176 3.853293 2.950323 0.000000 2.426936 4.598243 3.388920 1.577212 0.000000 2.354833 5.836420 4.901859 2.482352 1.554907 0.000000 1.480218 6.148234 5.279736 2.407651 2.418648 1.540162 0.000000 2.507178 2.468147 2.469630 1.527818 2.605034 3.601734 3.699880 0.000000 1.469372 5.466833 5.006905 2.496553 3.745052 3.735322 2.500987 3.246606 0.000000 3.835039 1.370672 1.390609 2.575779 3.340605 4.654700 4.940896 1.436171 4.447586 0.000000 2.873215 2.827645 3.717653 2.571192 3.581683 4.151792 4.131217 1.407518 3.462309 2.425682 0.000000 4.282228 2.442452 4.170560 3.869676 4.795276 5.462927 5.542308 2.452767 4.722715 2.781797 1.417184 0.000000 5.107700 1.363395 3.581523 4.320523 5.164354 6.144536 6.367694 2.793600 5.549800 2.342581 2.423268 1.410568 0.000000 2.147205 4.070342 2.703701 1.123164 2.204630 3.238845 2.962413 2.152946 2.618769 2.745958 3.356676 4.530187 4.760433 0.000000 3.131463 5.117890 3.432511 2.216557 1.106643 2.194265 2.926632 3.356846 4.248159 3.804114 4.516872 5.692077 5.890767 2.311160 0.000000 3.233282 4.177412 3.200162 2.233453 1.102536 2.223245 3.358411 2.634480 4.583997 3.093726 3.521963 4.514397 4.743840 2.936319 1.785171 0.000000 2.734211 5.836870 5.308295 2.977677 2.198680 1.104015 2.174663 3.709564 4.149530 4.825431 3.922205 5.126270 5.935377 3.944328 3.069891 2.427922 0.000000 3.338810 6.742896 5.588261 3.421217 2.226332 1.103571 2.215794 4.608433 4.614418 5.534912 5.234919 6.520660 7.138390 3.994545 2.418633 2.796716 1.791685 0.000000 2.135653 6.925814 6.284879 3.358809 3.405463 2.222649 1.105387 4.469380 2.851571 5.807975 4.603603 5.973160 6.967944 3.975991 3.980242 4.228786 2.458720 2.732325 0.000000 2.171270 6.713658 5.514807 2.860696 2.831313 2.198371 1.121074 4.327789 2.763116 5.420956 4.971343 6.385520 7.091805 3.009673 2.919913 3.898029 3.093058 2.472155 1.798735 0.000000 2.116152 4.857609 4.755540 2.734395 4.214451 4.464690 3.437405 2.953940 1.104163 4.032463 2.985205 4.047195 4.833201 2.820202 4.782340 4.883387 4.753997 5.436995 3.804662 3.796415 0.000000 2.168058 5.917931 5.082443 2.848970 4.006983 4.122693 2.855372 3.814441 1.119571 4.807518 4.323425 5.560213 6.205908 2.529869 4.222941 4.958555 4.767507 4.839627 3.346387 2.661118 1.798614 0.000000 2.117424 6.377913 6.075064 3.438574 4.510318 4.148220 2.749595 4.146540 1.104865 5.431833 4.086585 5.299898 6.295495 3.682835 5.066959 5.349961 4.429893 4.962378 2.654947 3.051834 1.786515 1.800225 0.000000 2.459866 3.922718 4.605624 2.747231 3.701113 3.847969 3.620756 2.145707 3.029846 3.413679 1.095440 2.203007 3.435055 3.645539 4.709773 3.818806 3.506744 4.943801 3.862166 4.564057 2.720190 4.052758 3.398483 0.000000 4.930465 3.422084 5.262892 4.764232 5.666352 6.133977 6.150422 3.451022 5.279494 3.875054 2.196177 1.093810 2.180798 5.483550 6.627074 5.386809 5.657234 7.197449 6.413996 7.065774 4.575472 6.211688 5.672715 2.568490 0.000000 4.082970 3.273816 1.014343 2.625472 2.842254 4.371483 4.752129 2.713922 4.747258 2.113906 4.098476 4.818416 4.438357 2.194147 2.625085 2.865313 4.954070 4.936646 5.817939 4.833118 4.707603 4.677239 5.820173 4.820102 5.905902 0.000000 5.408809 2.462756 1.017597 3.967460 4.324838 5.857824 6.291136 3.368570 5.960896 2.065900 4.491274 4.692017 3.822644 3.668779 4.281949 4.019190 6.238175 6.493007 7.300382 6.498093 5.633849 5.996554 7.035661 5.457457 5.756949 1.762065 0.000000 6.182574 2.084814 4.415146 5.415431 6.222896 7.201184 7.448701 3.889285 6.565316 3.313359 3.431781 2.189037 1.096489 5.821630 6.932367 5.732646 6.936566 8.184320 8.016497 8.185771 5.782715 7.223956 7.272139 4.369005 2.534122 5.343522 4.454660 0.000000 C10H15N3 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 0 162.12709999999998 AuxInfo=1/0/N:9,12,6,11,5,13,7,8,4,10,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,12.2/rA:28NN2NCCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s1;s2s3s8;s8;s11;s2s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3929456 0.5513923 0.4788927 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= 5886 NPrTT= 29721 LenC2= 5609 LenP2D= 19397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.343169412300 -553.405971969803 -0.062802557502 -553.547123005057 -0.141151035255 -553.549419522945 -0.002296517888 -553.561851405049 -0.012431882104 -553.562664315141 -0.000812910092 -553.562693324459 -0.000029009318 -553.562701128544 -0.000007804085 -553.562790962060 -0.000089833516 -553.562790759205 0.000000202855 -553.562791231325 -0.000000472120 -553.562791307558 -0.000000076233 -553.562791320862 -0.000000013304 -553.562791321191 -0.000000000329 -553.562791321298 -0.000000000107 -553.562791321295 0.000000000003 -553.562791321 16 5.507490966347e+02 -2.890791792635e+03 9.846620585871e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.34D+02 1.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 7.11D+01 1.84D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.35D-01 5.20D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 7.08D-05 8.49D-04. 44 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 9.50D-09 8.53D-06. 4 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 3.72D-13 4.96D-08. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 2.85D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.552 5.011 129.316 3.018 13.931 91.194 254.375 8.329 255.281 8.608 51.978 152.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1325.600S Fri Feb 2 21:19:57 2018 -14.00250 -13.98903 -13.97683 -9.96531 -9.93601 -9.91951 -9.91841 -9.91032 -9.90263 -9.90109 -9.89862 -9.89756 -9.88927 -0.87107 -0.84917 -0.80291 -0.72323 -0.70963 -0.67625 -0.64193 -0.60906 -0.56524 -0.55403 -0.52670 -0.50449 -0.47657 -0.46501 -0.44074 -0.43948 -0.41031 -0.39936 -0.38691 -0.37903 -0.37235 -0.35679 -0.34562 -0.33394 -0.32874 -0.31933 -0.31500 -0.30632 -0.29931 -0.28388 -0.27027 -0.23040 -0.19379 -0.17460 -0.16420 -0.03786 -0.01584 0.05356 0.07147 0.08256 0.10169 0.10239 0.10914 0.11654 0.12509 0.12834 0.13871 0.14189 0.14845 0.15787 0.16076 0.16872 0.17473 0.18316 0.19578 0.19908 0.20806 0.21320 0.22181 0.22948 0.23164 0.23747 0.25304 0.26811 0.27323 0.28185 0.28656 0.29187 0.29898 0.31103 0.32251 0.33970 0.34846 0.36321 0.36828 0.37715 0.38098 0.38330 0.39601 0.40638 0.41036 0.41771 0.43316 0.43814 0.44827 0.45222 0.47199 0.48963 0.49393 0.51116 0.51580 0.55953 0.57005 0.57762 0.58442 0.61533 0.64230 0.64752 0.67779 0.69121 0.70142 0.72785 0.74514 0.82241 0.85897 0.87681 0.87871 0.90606 0.91674 0.94097 0.94796 0.96107 0.98460 1.00146 1.02297 1.03704 1.04736 1.05735 1.10054 1.11636 1.13320 1.13860 1.14949 1.15979 1.18243 1.21401 1.23546 1.26398 1.34774 1.35920 1.43847 1.46101 1.53709 1.58254 22.34845 22.50219 22.52602 22.57465 22.59843 22.61573 22.65051 22.67685 22.69512 22.76186 31.47779 31.55277 31.57670 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 N N N 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 -0.142543 -0.064931 -0.650058 -0.164514 -0.462368 -0.446261 -0.370780 0.309208 -0.654789 0.000990 -0.332418 -0.211111 -0.339858 0.195874 0.202861 0.245052 0.228877 0.215879 0.230010 0.174088 0.245059 0.191083 0.224769 0.277928 0.223156 0.322529 0.322443 0.229827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.142543 -0.064931 -0.005087 0.031359 -0.014456 -0.001505 0.033318 0.309208 0.006122 0.000990 -0.054490 0.012045 -0.110031 0.00000 1.28096492e+00 4.15760871e-01 2.31413543e-01 1.52552470e+02 5.01100789e+00 1.29316287e+02 3.01831703e+00 1.39311849e+01 9.11940299e+01 -10.6426 -0.8729 -0.0005 -0.0003 0.0002 14.7223 43.1913 55.7890 103.6495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2334 55.3869 103.6405 139.6082 182.2041 205.4194 227.4695 236.9136 282.8885 312.0247 321.8321 379.3520 439.9378 474.3190 524.1235 550.9017 557.8260 564.5800 594.8094 631.0336 728.5156 777.9164 798.5351 821.9222 864.1088 869.5675 906.3491 931.9485 940.5548 950.7971 974.0702 989.4824 1044.0636 1047.8047 1057.8515 1079.1091 1104.0210 1113.9790 1139.9527 1172.0536 1184.7641 1202.3188 1219.8331 1234.6996 1267.4642 1287.5069 1295.0002 1307.7765 1314.4483 1332.2947 1341.3282 1367.7871 1433.7994 1436.0855 1452.7066 1461.7167 1469.4911 1475.1567 1479.2602 1491.6582 1560.7260 1587.2819 1613.4530 2799.5970 2842.4929 2861.6374 2997.1109 3015.7272 3021.8818 3032.4607 3071.6533 3078.8244 3090.2977 3124.6923 3141.6862 3167.4591 3555.2534 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