Gaussian 09 GINC-KIMIK2019 CBGUSER 000194894 EM64L-G09RevD.01 2-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 172.1418 0 1 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27012.inp" -scrdir="/scratch/" chk=000194894.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 000194894 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 10 11 23 9 27 28 4 5 9 15 7 16 17 6 11 8 10 8 18 19 12 20 21 13 22 14 24 14 25 26 1.4043 1.4251 0.9987 1.4925 1.0147 1.0148 1.5555 1.4925 1.5501 1.1197 1.5453 1.1094 1.1046 1.4396 1.3805 1.4053 1.4231 1.5032 1.1072 1.1102 1.386 1.1133 1.1101 1.4123 1.0746 1.4232 1.0848 1.3868 1.0826 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 27 4 4 4 5 5 9 3 3 3 7 7 16 3 3 6 5 5 8 4 4 4 8 8 18 6 6 7 2 2 2 3 3 20 1 1 6 1 1 5 8 8 14 10 10 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 11 23 23 27 28 28 5 9 15 9 15 15 7 16 17 16 17 17 6 11 11 8 10 10 8 18 19 18 19 19 7 12 12 3 20 21 20 21 21 6 13 13 5 22 22 14 24 24 14 25 25 13 26 26 108.8379 126.1065 125.0499 110.3873 110.6627 107.1925 109.4394 111.2689 107.6566 110.2093 109.3562 108.8544 115.8004 107.5986 109.5258 108.1687 109.1301 106.1749 118.6945 134.3895 106.9119 128.4427 108.8461 122.7111 112.0954 109.2902 109.8078 110.917 108.4654 106.082 115.339 117.2081 127.4337 109.2312 108.5899 113.0359 109.2796 110.0623 106.5495 106.3872 133.9609 119.6519 109.0133 121.2539 129.7244 120.2195 120.9987 118.7819 116.9527 121.2641 121.7832 123.2552 117.6488 119.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 11 11 23 23 10 10 23 23 27 27 27 28 28 28 5 5 5 9 9 9 15 15 15 4 4 9 9 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 11 11 3 3 6 6 5 5 10 10 5 5 8 8 4 4 18 18 19 19 6 6 7 7 1 1 6 6 8 8 24 24 10 10 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 13 6 13 5 22 5 22 3 20 21 3 20 21 7 16 17 7 16 17 7 16 17 6 11 6 11 6 11 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 8 10 8 10 1 22 1 22 7 12 7 12 1 13 1 13 6 12 6 12 6 12 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 0.0406 -179.9264 179.2033 -0.7636 -0.4088 178.6394 -179.5825 -0.5343 -167.1684 -48.0725 69.9346 74.3308 -166.5733 -48.5662 47.9872 -73.123 171.8804 -74.0513 164.8385 49.8419 166.7505 45.6403 -69.3563 -22.2257 158.618 100.4461 -78.7102 -139.9294 40.9143 -153.7551 87.578 -29.1021 84.6538 -34.0131 -150.6932 -35.2745 -153.9414 89.3786 -51.1175 -174.5065 69.5166 69.686 -53.703 -169.6799 -175.2165 61.3945 -54.5824 -0.0865 -179.947 179.2834 -0.5771 179.8243 0.8823 0.5978 -178.3442 -1.7389 179.734 178.1042 -0.4228 0.3262 -179.7012 -179.544 0.4286 26.2215 -155.4282 148.6911 -32.9586 -95.1871 83.1631 0.1276 -179.8951 -178.1958 1.7814 179.8414 -0.1601 -0.1221 179.8764 0.1672 -179.9166 -179.8105 0.1057 -0.1662 179.9188 179.8352 -0.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 6328 NPrTT= 32214 LenC2= 6014 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.63D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00371 0.00527 0.00829 0.01280 0.01409 0.01483 0.01545 0.01630 0.01806 0.01934 0.01967 0.02031 0.02044 0.02132 0.02164 0.02999 0.03556 0.04218 0.04466 0.04636 0.05013 0.05241 0.05367 0.05716 0.06085 0.08467 0.08652 0.09042 0.09263 0.11380 0.12662 0.14485 0.15642 0.15865 0.15992 0.15999 0.16000 0.16019 0.16238 0.17177 0.20644 0.21798 0.22197 0.22850 0.23621 0.24706 0.24951 0.25951 0.26924 0.27822 0.29945 0.31277 0.31638 0.32365 0.32599 0.32629 0.32816 0.32919 0.33183 0.33511 0.34152 0.34817 0.35403 0.35732 0.36708 0.37382 0.40083 0.40713 0.41638 0.43137 0.43584 0.44875 0.45248 0.46412 0.47216 0.47817 0.48725 RFO step: Lambda=-2.82825549D-08. 1 2 0.00032327 0.00000020 0.00000037 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.65023 2.67696 1.92223 2.78380 1.93127 1.93443 2.96137 2.85805 2.94839 2.09792 2.95006 2.09294 2.09409 2.72477 2.63062 2.66956 2.69744 2.87935 2.09184 2.09842 2.66184 2.08905 2.11261 2.67384 2.05511 2.70448 2.07298 2.67325 2.07067 2.07202 1.91072 2.19390 2.17856 2.01756 2.00020 1.96728 1.89446 1.95292 1.87531 1.95238 1.92837 1.85896 2.00792 1.88626 1.90455 1.88594 1.90498 1.86927 2.08092 2.34886 1.85302 2.23462 1.90795 2.14054 1.94608 1.91048 1.90794 1.93627 1.90791 1.85268 2.01567 2.04200 2.22521 1.94182 1.88566 1.97768 1.90337 1.88434 1.86860 1.84824 2.33236 2.10257 1.90482 2.10902 2.26913 2.10411 2.09975 2.07932 2.03924 2.13778 2.10616 2.13778 2.07275 2.07266 -0.00144 -3.13754 -3.13891 0.00817 -0.00261 3.11858 3.13490 -0.02709 -2.67859 -0.58980 1.47753 1.27186 -2.92254 -0.85521 0.87699 -1.23175 3.02442 -1.28594 2.88850 0.86149 2.96263 0.85389 -1.17312 -0.41625 2.75951 1.74701 -1.36042 -2.46836 0.70740 -2.90677 1.29818 -0.72636 1.24633 -0.83190 -2.85645 -0.86231 -2.94054 1.31810 -0.92573 -3.07485 1.18585 1.18319 -0.96593 -2.98842 -3.07293 1.06114 -0.96135 0.00606 -3.12269 3.12232 -0.00644 3.11603 -0.00269 0.00548 -3.11324 -0.02848 3.13771 3.09873 -0.01827 0.00485 -3.14135 -3.12474 0.01225 0.46866 -2.70055 2.60301 -0.56621 -1.64293 1.47104 0.01158 -3.13334 -3.10203 0.03623 3.13643 -0.00653 0.00096 3.14119 0.00102 3.14052 -3.13729 0.00222 -0.00738 3.13629 3.13554 -0.00397 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00016 0.00003 0.00004 -0.00009 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00022 -0.00024 -0.00018 -0.00006 0.00002 0.00004 -0.00002 0.00012 -0.00010 -0.00002 -0.00002 0.00010 0.00000 -0.00009 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00001 -0.00004 0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00014 0.00009 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-0.00004 -0.00018 -0.00001 -0.00030 -0.00013 -0.00002 0.00006 0.00010 0.00019 0.00080 0.00100 0.00115 0.00181 0.00200 0.00215 0.00013 0.00019 0.00006 0.00016 0.00021 0.00009 0.00034 0.00039 0.00027 -0.00009 0.00017 -0.00019 0.00007 -0.00022 0.00004 -0.00025 -0.00045 -0.00062 -0.00019 -0.00040 -0.00056 -0.00034 -0.00054 -0.00070 -0.00010 -0.00001 -0.00009 -0.00015 -0.00005 -0.00014 -0.00015 -0.00006 -0.00014 0.00006 -0.00013 -0.00013 -0.00032 -0.00003 -0.00012 0.00021 0.00011 -0.00006 -0.00011 0.00015 0.00011 0.00031 0.00017 0.00013 -0.00001 0.00006 0.00011 -0.00003 0.00002 0.00010 0.00015 -0.00009 -0.00001 -0.00015 -0.00006 -0.00028 -0.00010 -0.00009 0.00009 -0.00001 0.00001 -0.00009 -0.00007 0.00010 0.00008 -0.00007 -0.00010 2.65020 2.67689 1.92224 2.78402 1.93132 1.93449 2.96133 2.85805 2.94831 2.09792 2.95015 2.09291 2.09411 2.72475 2.63066 2.66954 2.69749 2.87936 2.09182 2.09838 2.66186 2.08901 2.11255 2.67377 2.05509 2.70443 2.07299 2.67331 2.07067 2.07201 1.91075 2.19389 2.17854 2.01724 1.99995 1.96704 1.89445 1.95284 1.87534 1.95241 1.92853 1.85883 2.00790 1.88625 1.90467 1.88590 1.90488 1.86933 2.08090 2.34892 1.85298 2.23463 1.90798 2.14051 1.94600 1.91046 1.90792 1.93625 1.90797 1.85277 2.01569 2.04198 2.22521 1.94184 1.88576 1.97747 1.90347 1.88418 1.86877 1.84820 2.33235 2.10262 1.90484 2.10897 2.26915 2.10415 2.09972 2.07931 2.03922 2.13791 2.10605 2.13776 2.07281 2.07262 -0.00161 -3.13755 -3.13921 0.00804 -0.00264 3.11864 3.13501 -0.02690 -2.67779 -0.58880 1.47868 1.27366 -2.92054 -0.85305 0.87712 -1.23157 3.02448 -1.28579 2.88871 0.86158 2.96297 0.85429 -1.17285 -0.41634 2.75968 1.74682 -1.36035 -2.46857 0.70745 -2.90702 1.29773 -0.72698 1.24613 -0.83230 -2.85701 -0.86264 -2.94107 1.31740 -0.92583 -3.07485 1.18576 1.18305 -0.96598 -2.98856 -3.07308 1.06108 -0.96150 0.00613 -3.12282 3.12219 -0.00676 3.11600 -0.00282 0.00569 -3.11313 -0.02854 3.13760 3.09888 -0.01816 0.00516 -3.14119 -3.12461 0.01223 0.46872 -2.70044 2.60297 -0.56619 -1.64283 1.47119 0.01148 -3.13335 -3.10218 0.03617 3.13615 -0.00662 0.00087 3.14128 0.00101 3.14053 -3.13738 0.00214 -0.00728 3.13637 3.13547 -0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001872 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.258454e-08 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 10 11 23 9 27 28 4 5 9 15 7 16 17 6 11 8 10 8 18 19 12 20 21 13 22 14 24 14 25 26 1.4024 1.4166 1.0172 1.4731 1.022 1.0237 1.5671 1.5124 1.5602 1.1102 1.5611 1.1075 1.1081 1.4419 1.3921 1.4127 1.4274 1.5237 1.107 1.1104 1.4086 1.1055 1.1179 1.4149 1.0875 1.4311 1.097 1.4146 1.0957 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 9 27 4 4 4 5 5 9 3 3 3 7 7 16 3 3 6 5 5 8 4 4 4 8 8 18 6 6 7 2 2 2 3 3 20 1 1 6 1 1 5 8 8 14 10 10 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 11 23 23 27 28 28 5 9 15 9 15 15 7 16 17 16 17 17 6 11 11 8 10 10 8 18 19 18 19 19 7 12 12 3 20 21 20 21 21 6 13 13 5 22 22 14 24 24 14 25 25 13 26 26 109.4761 125.7009 124.8225 115.5979 114.6029 112.7167 108.5445 111.894 107.4475 111.8633 110.4872 106.5106 115.0454 108.0745 109.1229 108.0561 109.1475 107.1015 119.228 134.5798 106.1705 128.0341 109.3175 122.6442 111.5021 109.4626 109.3167 110.94 109.3153 106.1506 115.4894 116.9977 127.4953 111.2578 108.0403 113.3129 109.0552 107.9647 107.0631 105.8964 133.6345 120.4684 109.1383 120.8378 130.0113 120.5565 120.3071 119.1361 116.8398 122.4861 120.674 122.4857 118.7597 118.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 11 11 23 23 10 10 23 23 27 27 27 28 28 28 5 5 5 9 9 9 15 15 15 4 4 9 9 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 11 11 3 3 6 6 5 5 10 10 5 5 8 8 4 4 18 18 19 19 6 6 7 7 1 1 6 6 8 8 24 24 10 10 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 13 6 13 5 22 5 22 3 20 21 3 20 21 7 16 17 7 16 17 7 16 17 6 11 6 11 6 11 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 8 10 8 10 1 22 1 22 7 12 7 12 1 13 1 13 6 12 6 12 6 12 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -0.0822 -179.7677 -179.8462 0.4683 -0.1497 178.6814 179.6168 -1.5521 -153.472 -33.7933 84.6562 72.872 -167.4493 -48.9998 50.2478 -70.5743 173.2865 -73.6791 165.4988 49.3596 169.7464 48.9244 -67.2148 -23.8491 158.1084 100.0961 -77.9464 -141.4264 40.5312 -166.5459 74.3803 -41.6176 71.4093 -47.6645 -163.6624 -49.4065 -168.4803 75.5218 -53.0402 -176.1757 67.9442 67.7919 -55.3436 -171.2237 -176.0659 60.7987 -55.0814 0.3475 -178.9171 178.8959 -0.3688 178.5352 -0.1544 0.3139 -178.3757 -1.6318 179.7774 177.5441 -1.0468 0.278 -179.9862 -179.0342 0.7017 26.8522 -154.7304 149.1413 -32.4413 -94.133 84.2844 0.6634 -179.5272 -177.7334 2.076 179.7039 -0.3739 0.0549 179.9771 0.0582 179.9386 -179.7534 0.127 -0.4231 179.6964 179.6532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832240 0.000000 3.764527 2.480823 0.000000 4.636881 3.813497 1.555543 0.000000 2.284373 3.181111 1.492473 2.488472 0.000000 2.263789 4.409448 2.522560 2.759429 1.439639 0.000000 4.692406 4.708171 2.626805 1.545301 2.952964 2.458158 0.000000 3.612273 5.114404 3.037104 2.528855 2.561833 1.405274 1.503207 0.000000 4.512229 1.492514 1.550100 2.563564 2.495731 3.430880 3.271723 3.837341 0.000000 1.404269 5.268825 3.727908 4.154828 2.328372 1.423084 3.803992 2.482213 4.546931 0.000000 1.425058 3.543964 2.648729 3.830872 1.380486 2.265960 4.291573 3.637851 3.389590 2.301104 0.000000 4.177857 6.416662 4.415352 3.833316 3.765509 2.382595 2.591008 1.385974 5.150473 2.808247 4.607476 0.000000 2.592267 6.577842 4.955404 5.087749 3.660410 2.451179 4.378120 2.881554 5.734791 1.412273 3.699637 2.472567 0.000000 3.760747 7.026242 5.183972 4.916453 4.167722 2.744902 3.868852 2.435597 5.940983 2.386060 4.608349 1.423229 1.386829 0.000000 4.196575 2.539213 1.119684 2.174850 2.142173 3.358506 3.543576 3.978799 2.185929 4.411617 2.918715 5.335959 5.704503 6.041292 0.000000 4.739951 4.550556 2.166589 1.109430 2.817079 3.016674 2.165166 2.840229 3.488884 4.272544 4.014522 4.003300 5.151127 4.999611 2.377916 0.000000 5.666878 3.923930 2.188254 1.104603 3.439336 3.822558 2.174139 3.469922 2.723254 5.230593 4.747814 4.707500 6.149688 5.894028 2.562472 1.770239 0.000000 5.590716 5.691942 3.558812 2.178111 3.949286 3.343146 1.107164 2.161897 4.251742 4.591890 5.271899 2.807753 4.949487 4.196085 4.331383 2.448067 2.510701 0.000000 5.132332 4.534577 2.963283 2.187073 3.397833 2.999523 1.110224 2.132936 3.047278 4.285888 4.697209 3.052813 4.835496 4.304740 3.979711 3.083842 2.476110 1.771840 0.000000 4.230688 2.127540 2.186736 3.039234 2.558653 3.157552 3.226417 3.532993 1.113292 4.142481 3.370709 4.699472 5.209350 5.398542 3.069838 4.026415 3.367233 4.274255 2.783453 0.000000 5.524491 2.180981 2.194495 2.602521 3.403157 4.151784 3.283593 4.223270 1.110127 5.398423 4.440176 5.508334 6.484632 6.489330 2.728170 3.607663 2.316256 4.084488 2.886940 1.782099 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0.13363 -0.05314 0.25096 0.51082 0.27369 0.51355 0.26569 0.51618 0.27976 0.51260 0.27005 0.51155 0.26511 0.51297 0.25666 0.51826 0.28620 0.51943 0.19824 0.50408 0.20157 0.52189 0.24176 0.52119 0.24845 0.51981 0.26540 0.51263 0.22429 0.51225 0.23623 -1.7483 -0.5811 -0.4103 1.8875 -70.8453 -72.2336 -84.8273 -5.6145 0.8994 -0.9190 5.1234 3.7351 -8.8585 -5.6145 0.8994 -0.9190 -22.4457 -38.3184 -3.2782 27.7700 -4.2642 -14.1703 -11.0763 -1.9672 4.2594 -0.9996 -1864.8802 -931.3463 -242.6301 -4.3408 21.0859 -42.0276 -15.7759 21.4497 9.2093 -538.8894 -399.1455 -233.8982 1.8546 -7.9925 7.7629 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 0 172.1418 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690567 0.000000 3.787999 2.504201 0.000000 4.653571 3.880386 1.567087 0.000000 2.288573 3.112688 1.512413 2.500145 0.000000 2.258540 4.310122 2.548739 2.782350 1.441886 0.000000 4.711801 4.685474 2.638957 1.561103 2.966680 2.483918 0.000000 3.614683 5.034736 3.057801 2.549973 2.566062 1.412669 1.523686 0.000000 4.564380 1.473121 1.560223 2.591043 2.545421 3.484936 3.292424 3.878796 0.000000 1.402440 5.135694 3.761379 4.182431 2.340575 1.427426 3.833516 2.491714 4.607946 0.000000 1.416584 3.452031 2.679695 3.853813 1.392063 2.266025 4.315509 3.645560 3.450842 2.301807 0.000000 4.190117 6.334053 4.458876 3.875087 3.789761 2.405486 2.630312 1.408584 5.214336 2.822675 4.628073 0.000000 2.589889 6.436345 4.997418 5.129238 3.678573 2.467354 4.423710 2.907102 5.801535 1.414936 3.700896 2.494806 0.000000 3.783476 6.920073 5.239871 4.967283 4.203599 2.777615 3.917067 2.466173 6.019137 2.410527 4.635866 1.431149 1.414624 0.000000 4.236771 2.631224 1.110171 2.175201 2.166840 3.390741 3.553553 4.004589 2.156684 4.458174 2.963180 5.386949 5.759592 6.109079 0.000000 4.730977 4.639758 2.181594 1.107536 2.807253 3.010316 2.176113 2.838269 3.516860 4.271003 4.014575 4.020042 5.163692 5.022727 2.408002 0.000000 5.688478 4.051033 2.195799 1.108146 3.456542 3.851442 2.190860 3.497467 2.743586 5.263689 4.776634 4.755970 6.197370 5.950609 2.545597 1.782257 0.000000 5.612643 5.696129 3.575939 2.194072 3.965410 3.368263 1.106956 2.180036 4.268845 4.621912 5.298459 2.842129 4.997137 4.240375 4.351363 2.472991 2.525627 0.000000 5.148382 4.463548 2.951952 2.194756 3.403432 3.026779 1.110434 2.161935 3.041548 4.318139 4.713275 3.109254 4.889047 4.366886 3.956123 3.090086 2.488156 1.772640 0.000000 4.439038 2.097812 2.186914 2.943711 2.694161 3.247056 3.089248 3.508704 1.105478 4.296338 3.595101 4.701677 5.339616 5.474839 3.067066 3.957339 3.222817 4.110983 2.578126 0.000000 5.612379 2.173337 2.181754 2.670246 3.472483 4.297736 3.446600 4.404706 1.117945 5.543754 4.493775 5.731336 6.668732 6.713453 2.574612 3.640142 2.353469 4.233768 3.082892 1.788057 0.000000 2.183761 3.310452 3.162288 4.533390 2.251047 3.336445 5.212845 4.689920 3.736320 3.324205 1.087517 5.712912 4.687114 5.698726 3.131375 4.683375 5.330719 6.207255 5.554752 4.056095 4.762973 0.000000 1.017199 5.385838 4.735777 5.657505 3.262581 3.245433 5.715967 4.558093 5.443293 2.160204 2.164964 4.974225 2.979015 4.331835 5.091145 5.690274 6.686873 6.598552 6.135899 5.312140 6.519389 2.556931 0.000000 5.285928 7.081890 5.169576 4.320713 4.723218 3.412225 2.901715 2.178752 5.845568 3.919051 5.668294 1.096973 3.471952 2.186388 6.102770 4.466610 5.034168 2.727971 3.274815 5.303558 6.197868 6.746315 6.067525 0.000000 2.972611 7.217760 5.949688 6.184404 4.546858 3.475659 5.519258 4.002597 6.724078 2.206388 4.291690 3.484398 1.095750 2.187093 6.649874 6.177268 7.262918 6.078161 5.960629 6.253879 7.645502 5.156232 2.988976 4.367481 0.000000 4.722900 7.982125 6.319190 5.957697 5.299338 3.873882 4.805492 3.446977 7.066834 3.406799 5.680902 2.181840 2.166959 1.096463 7.191672 5.978517 6.901206 4.968113 5.206136 6.469420 7.728130 6.727169 5.139708 2.492802 2.501160 0.000000 5.163059 1.021983 3.393241 4.688552 3.844722 4.897925 5.286616 5.588553 2.124958 5.614365 4.066665 6.800907 6.841417 7.332747 3.641694 5.533463 4.821765 6.311480 4.885058 2.332008 2.698743 3.896874 5.777695 7.527804 7.568500 8.354527 0.000000 5.293451 1.023655 2.873940 4.210765 3.672308 4.993086 5.266278 5.728751 2.115081 5.839507 3.945080 7.081003 7.191710 7.699524 2.592790 4.840748 4.237055 6.205303 5.142147 2.984286 2.479956 3.611365 5.950914 7.818864 7.968746 8.780274 1.703032 0.000000 1.1638034 0.5981072 0.4350769 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 6011 LenP2D= 20880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.07D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.142346266687 -574.193726625092 -0.051380358405 -574.353576882973 -0.159850257881 -574.363794618740 -0.010217735768 -574.399987090354 -0.036192471613 -574.400863620606 -0.000876530253 -574.400895494869 -0.000031874263 -574.400912508547 -0.000017013678 -574.400971162260 -0.000058653713 -574.400971248319 -0.000000086059 -574.400971508881 -0.000000260562 -574.400971571511 -0.000000062630 -574.400971588656 -0.000000017145 -574.400971588926 -0.000000000270 -574.400971588950 -0.000000000024 -574.400971588965 -0.000000000015 -574.400971589 16 5.718650849594e+02 -3.079318132281e+03 1.061286405846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.87835415e-01 -2.28629900e-01 -1.61438177e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010167679 0.019890183 -0.000187382 0.010397862 0.006062465 -0.005064623 -0.009530514 0.003573464 0.002918927 -0.000570719 0.000868809 0.010050354 0.007505349 0.003607289 0.001946136 -0.000917827 -0.009616272 0.001559950 -0.002352321 0.009413287 -0.004032082 -0.009151791 -0.003426221 0.002723925 -0.001623637 -0.007018171 -0.002243476 -0.002413795 -0.002217199 0.000358315 0.011724999 -0.003109138 -0.001170866 0.010058384 0.000046853 -0.001341122 -0.008993103 -0.017310227 0.002541569 0.010568224 0.016199002 -0.003146828 0.000274456 0.003701490 -0.006847288 0.001069031 0.000344662 -0.000676034 -0.002252825 0.000608690 -0.000649345 -0.000202663 0.000345168 -0.000559335 -0.001552821 0.000966719 -0.000049854 -0.003414596 -0.000615910 0.004028165 -0.002219170 0.003863741 0.001341267 -0.005969152 -0.007153837 0.001558402 0.006338098 -0.015847515 -0.000151814 0.002031028 0.007772090 -0.000777975 0.007585928 -0.005417563 -0.000909996 0.004554374 0.000022025 -0.000759850 -0.003009130 -0.006452275 -0.013403267 -0.007765991 0.000898390 0.012944127 0.019890183 0.006447555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.406682346104 -574.406693054214 -0.000010708110 -574.406692986844 0.000000067370 -574.406693163876 -0.000000177031 -574.406693168653 -0.000000004778 -574.406693170409 -0.000000001756 -574.406693170533 -0.000000000124 -574.406693170551 -0.000000000018 -574.406693170544 0.000000000008 -574.406693171 9 5.714315878636e+02 -3.070285005233e+03 1.057089520458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -14.028265 -13.966887 -9.921780 -9.914419 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15914 0.83117 0.82546 0.72727 0.97719 0.98662 1.15173 0.13718 0.15595 0.46042 1.15926 0.83127 0.82780 0.75652 1.05177 1.06670 0.96849 0.34507 0.38075 0.18975 1.17433 0.81402 0.72193 0.62125 0.87903 0.85958 0.88138 0.07464 0.07170 0.07091 1.17432 0.81421 0.72039 0.66625 0.88280 0.86660 0.89525 0.16437 0.12779 0.18623 1.17427 0.81390 0.74630 0.37843 0.89565 0.90188 0.82697 -0.21933 -0.17115 0.21455 1.17425 0.81369 0.74386 0.51720 0.90418 0.92729 0.81904 0.00024 0.03959 0.23670 1.17426 0.81419 0.71997 0.66761 0.87142 0.89786 0.90329 0.14868 0.18910 0.18640 1.17436 0.81383 0.75508 0.38837 0.91453 0.90594 0.77163 -0.13131 -0.18505 0.17672 1.17438 0.81425 0.73167 0.63557 0.87589 0.82585 0.90817 0.18357 0.10952 0.18323 1.17431 0.81394 0.75927 0.29692 0.93740 0.83160 0.83115 -0.09344 0.01228 0.19273 1.17436 0.81414 0.75055 0.54430 0.80894 0.94952 0.83249 0.15155 0.16773 0.25825 1.17435 0.81408 0.74512 0.56654 0.90677 0.92164 0.79414 0.07059 0.21327 0.26806 1.17433 0.81419 0.74426 0.53506 0.90114 0.92338 0.80489 0.09070 0.12442 0.25937 1.17442 0.81419 0.75331 0.51540 0.92328 0.90082 0.77488 0.13215 -0.04271 0.25609 0.51546 0.27479 0.51350 0.26527 0.51449 0.28673 0.51258 0.27027 0.51137 0.26710 0.51630 0.25926 0.51530 0.29390 0.51458 0.21489 0.49555 0.20601 0.51656 0.25559 0.51533 0.26151 0.51674 0.27113 0.50303 0.22119 0.50333 0.23918 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.412124 -0.577382 -0.168757 -0.498216 0.438513 -0.176030 -0.572777 0.415900 -0.442082 0.243831 -0.451835 -0.474567 -0.371723 -0.201817 0.209752 0.221233 0.198781 0.217147 0.221530 0.224437 0.190809 0.270532 0.298435 0.227847 0.223161 0.212132 0.275775 0.257495 0.00000 -7.59659726e-01 -4.62215587e-01 -1.37801021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9309 -1.1748 -0.3503 2.2872 -71.3566 -70.9700 -84.8941 -2.9653 0.4732 -0.7950 4.3836 4.7702 -9.1539 -2.9653 0.4732 -0.7950 -16.0360 -42.2642 -5.0516 21.9717 -16.4698 -12.0398 -11.2668 -3.3174 4.0540 -2.5121 -1903.1824 -947.4344 -254.7480 49.2399 2.5578 -26.6914 -18.5672 30.9248 10.5847 -516.3087 -401.9015 -238.1914 6.8719 -4.0422 13.4007 0 -574.4066932 4.686E-9 2.075E-5 3.2591013,3.546563,-6.8056643,-2.2046137,0.3517797,-0.5910695 C01 [X(C12H14N2)] -0.7596597 -0.4622156 -0.137801 @ -0.000034278 0.000005962 0.000013662 -0.000001274 -0.000047002 0.000022359 0.000015349 -0.000019051 -0.000020554 -0.000024848 -0.000008982 0.000017266 -0.000012508 0.000024256 0.000016333 -0.000031336 0.000012089 -0.000010073 0.000024744 0.000031956 -0.000038906 -0.000008579 -0.000014419 0.000003474 0.000043046 0.000047081 -0.000010709 0.000056534 0.000007594 0.000003004 0.000027833 -0.000016582 -0.000003911 0.000024500 -0.000037902 -0.000007065 -0.000053878 -0.000062610 0.000026432 0.000001186 0.000051740 -0.000008000 -0.000016621 0.000018455 0.000002246 0.000005445 0.000003653 -0.000014300 0.000008474 0.000014426 -0.000011896 0.000003307 -0.000007445 -0.000004526 0.000000728 -0.000009922 0.000002115 -0.000001770 0.000000039 0.000003174 -0.000002232 -0.000011777 0.000019060 0.000003327 0.000006095 0.000007100 -0.000006861 0.000001023 0.000004765 -0.000000796 -0.000002629 -0.000005942 0.000007278 0.000006959 0.000000585 -0.000001099 -0.000019202 -0.000000489 -0.000006410 0.000009389 -0.000004455 -0.000019260 0.000016806 -0.000000751 172.1418 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000194894 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32419.inp" -scrdir="/scratch/" chk=000194894-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 000194894 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000062 0.000021 0.003620 0.000963 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.283483e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.3571906688 168 392 168 50 50 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 0 172.1418 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690567 0.000000 3.787999 2.504201 0.000000 4.653571 3.880386 1.567088 0.000000 2.288573 3.112687 1.512413 2.500146 0.000000 2.258541 4.310122 2.548739 2.782350 1.441886 0.000000 4.711802 4.685474 2.638958 1.561103 2.966681 2.483918 0.000000 3.614683 5.034736 3.057802 2.549973 2.566062 1.412669 1.523686 0.000000 4.564380 1.473121 1.560223 2.591043 2.545421 3.484936 3.292424 3.878796 0.000000 1.402440 5.135694 3.761380 4.182431 2.340575 1.427427 3.833516 2.491714 4.607947 0.000000 1.416584 3.452031 2.679695 3.853814 1.392062 2.266025 4.315509 3.645560 3.450842 2.301807 0.000000 4.190117 6.334052 4.458877 3.875086 3.789762 2.405486 2.630313 1.408584 5.214336 2.822675 4.628073 0.000000 2.589888 6.436344 4.997418 5.129238 3.678574 2.467354 4.423711 2.907102 5.801535 1.414935 3.700896 2.494807 0.000000 3.783476 6.920073 5.239871 4.967282 4.203600 2.777615 3.917067 2.466173 6.019137 2.410527 4.635866 1.431149 1.414624 0.000000 4.236771 2.631223 1.110171 2.175202 2.166839 3.390741 3.553553 4.004589 2.156683 4.458174 2.963179 5.386949 5.759591 6.109079 0.000000 4.730977 4.639758 2.181593 1.107536 2.807252 3.010314 2.176113 2.838268 3.516859 4.271003 4.014575 4.020041 5.163691 5.022726 2.408002 0.000000 5.688478 4.051033 2.195799 1.108146 3.456543 3.851442 2.190860 3.497467 2.743586 5.263689 4.776634 4.755970 6.197370 5.950609 2.545598 1.782258 0.000000 5.612643 5.696129 3.575940 2.194072 3.965410 3.368263 1.106956 2.180036 4.268845 4.621912 5.298460 2.842130 4.997137 4.240375 4.351363 2.472991 2.525627 0.000000 5.148382 4.463548 2.951953 2.194755 3.403432 3.026779 1.110433 2.161935 3.041548 4.318139 4.713275 3.109254 4.889046 4.366885 3.956123 3.090086 2.488156 1.772640 0.000000 4.439039 2.097812 2.186915 2.943710 2.694161 3.247055 3.089247 3.508703 1.105478 4.296338 3.595101 4.701676 5.339615 5.474838 3.067066 3.957339 3.222817 4.110982 2.578125 0.000000 5.612380 2.173337 2.181755 2.670247 3.472484 4.297736 3.446600 4.404707 1.117945 5.543754 4.493775 5.731336 6.668732 6.713453 2.574612 3.640143 2.353469 4.233768 3.082893 1.788057 0.000000 2.183761 3.310452 3.162288 4.533390 2.251046 3.336445 5.212845 4.689920 3.736320 3.324205 1.087517 5.712912 4.687113 5.698725 3.131375 4.683375 5.330719 6.207255 5.554751 4.056095 4.762973 0.000000 1.017198 5.385838 4.735778 5.657506 3.262582 3.245433 5.715967 4.558093 5.443293 2.160204 2.164964 4.974224 2.979014 4.331834 5.091145 5.690274 6.686873 6.598552 6.135898 5.312140 6.519390 2.556931 0.000000 5.285928 7.081891 5.169577 4.320713 4.723219 3.412226 2.901715 2.178752 5.845569 3.919051 5.668295 1.096973 3.471952 2.186388 6.102771 4.466610 5.034168 2.727971 3.274815 5.303558 6.197869 6.746315 6.067525 0.000000 2.972611 7.217759 5.949688 6.184403 4.546858 3.475659 5.519258 4.002597 6.724077 2.206388 4.291690 3.484398 1.095749 2.187093 6.649874 6.177267 7.262918 6.078161 5.960628 6.253878 7.645502 5.156231 2.988976 4.367480 0.000000 4.722900 7.982124 6.319190 5.957696 5.299338 3.873882 4.805492 3.446976 7.066834 3.406798 5.680902 2.181839 2.166959 1.096463 7.191672 5.978516 6.901205 4.968113 5.206135 6.469419 7.728130 6.727168 5.139708 2.492802 2.501159 0.000000 5.163060 1.021983 3.393241 4.688552 3.844722 4.897925 5.286616 5.588553 2.124959 5.614365 4.066665 6.800907 6.841417 7.332746 3.641694 5.533462 4.821765 6.311480 4.885058 2.332009 2.698743 3.896874 5.777695 7.527805 7.568500 8.354527 0.000000 5.293451 1.023654 2.873940 4.210765 3.672307 4.993086 5.266278 5.728751 2.115080 5.839506 3.945079 7.081002 7.191709 7.699523 2.592789 4.840747 4.237055 6.205302 5.142147 2.984286 2.479956 3.611365 5.950914 7.818864 7.968746 8.780273 1.703032 0.000000 C12H14N2 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 0 172.1418 AuxInfo=1/0/N:14,12,13,7,4,9,11,8,3,5,10,6,2,1/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3/rA:28NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s2s3;s1s6;s1s5;s8;s10;s12s13;s3;s4;s4;s7;s7;s9;s9;s11;s1;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1638033 0.5981072 0.4350769 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= 6328 NPrTT= 32214 LenC2= 6011 LenP2D= 20880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.07D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.157141467780 -574.205507326486 -0.048365858706 -574.359615995752 -0.154108669266 -574.370550989383 -0.010934993631 -574.405681990569 -0.035131001186 -574.406648215523 -0.000966224955 -574.406685587656 -0.000037372132 -574.406708292175 -0.000022704519 -574.406708992357 -0.000000700183 -574.406694911930 0.000014080428 -574.406695182509 -0.000000270579 -574.406695109428 0.000000073081 -574.406695236568 -0.000000127139 -574.406695239103 -0.000000002535 -574.406695239344 -0.000000000241 -574.406695239360 -0.000000000016 -574.406695239380 -0.000000000020 -574.406695239 17 5.714315726624e+02 -3.070284945355e+03 1.057089486784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 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= 6.78D-15 1.15D-09 XBig12= 3.48D+02 1.25D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 8.73D+01 1.88D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 5.39D-01 5.90D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.33D-04 1.03D-03. 50 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.45D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.24D-12 8.59D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 9.51D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.003 6.403 155.781 12.207 5.336 83.138 306.846 22.408 328.061 34.766 20.986 137.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460S Thu Nov 2 09:11:12 2017 -14.02826 -13.96689 -9.92178 -9.91442 -9.91312 -9.89724 -9.89278 -9.89193 -9.88983 -9.88773 -9.88735 -9.88081 -9.87919 -9.87712 -0.87890 -0.79273 -0.75900 -0.72517 -0.67995 -0.66726 -0.64451 -0.60822 -0.56572 -0.55266 -0.52616 -0.52140 -0.47027 -0.45610 -0.43686 -0.41940 -0.41337 -0.40132 -0.39469 -0.38103 -0.36614 -0.35694 -0.34998 -0.34307 -0.32956 -0.31822 -0.31276 -0.30631 -0.28199 -0.27102 -0.26970 -0.26278 -0.22197 -0.18582 -0.16910 -0.16079 -0.02737 0.00274 0.03888 0.06206 0.06998 0.09497 0.10567 0.12017 0.12398 0.12650 0.13433 0.14404 0.14570 0.15451 0.15706 0.16328 0.16823 0.17837 0.18456 0.19561 0.20507 0.20703 0.21705 0.22783 0.23195 0.23483 0.24340 0.25400 0.26684 0.28122 0.28871 0.30007 0.30611 0.31631 0.32573 0.34058 0.34684 0.35824 0.36416 0.37174 0.37492 0.38124 0.39040 0.39779 0.40467 0.40929 0.41083 0.42444 0.42891 0.43408 0.44829 0.46246 0.46527 0.48692 0.49423 0.50836 0.53395 0.54315 0.55188 0.56224 0.58105 0.58926 0.59594 0.61919 0.62942 0.64025 0.65771 0.66189 0.68127 0.71138 0.74400 0.77399 0.78531 0.80714 0.83122 0.84280 0.86703 0.91038 0.93560 0.94484 0.95119 0.96970 0.99064 0.99426 1.01435 1.03314 1.07141 1.07649 1.09333 1.11017 1.14605 1.15709 1.16956 1.17554 1.20943 1.23296 1.26738 1.28632 1.31837 1.40476 1.42806 1.44068 1.48034 1.49088 22.32051 22.53481 22.57514 22.59481 22.61091 22.62621 22.67551 22.69614 22.71227 22.72437 22.78631 22.83866 31.47562 31.50932 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.412128 -0.577381 -0.168802 -0.498186 0.438531 -0.176057 -0.572793 0.415910 -0.442059 0.243838 -0.451834 -0.474555 -0.371725 -0.201824 0.209758 0.221231 0.198780 0.217146 0.221530 0.224435 0.190804 0.270533 0.298434 0.227844 0.223163 0.212136 0.275775 0.257495 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 N N C C C C C C C C C C C C -0.113694 -0.044111 0.040956 -0.078175 0.438531 -0.176057 -0.134117 0.415910 -0.026819 0.243838 -0.181302 -0.246711 -0.148562 0.010312 0.00000 7.58900520e-01 4.66509445e-01 -1.26989217e-01 1.73002516e+02 6.40294060e+00 1.55780594e+02 1.22070201e+01 5.33574656e+00 8.31378898e+01 -11.8465 -8.1086 -0.0006 -0.0005 -0.0003 8.1221 58.3230 97.0074 132.5472 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 58.3045 96.9958 132.5344 169.7816 199.4546 207.3777 228.4916 307.1739 342.7105 403.8281 433.3432 456.4584 494.7981 495.5867 515.0118 523.7806 549.1984 581.5093 623.5389 639.5776 654.1838 707.0352 754.3979 781.3916 796.8509 814.9302 857.1841 873.9186 888.3827 914.2578 944.6080 948.7061 1012.6403 1023.3034 1037.1679 1060.7467 1089.0382 1101.0936 1107.3761 1126.6140 1161.6975 1174.7765 1205.9468 1218.0790 1236.2448 1264.8136 1279.7887 1294.6805 1321.1025 1330.7470 1341.6948 1352.1986 1365.9444 1405.1560 1416.3630 1452.4406 1457.7877 1463.8812 1473.4565 1500.9087 1563.6153 1615.9924 1626.6190 1639.0077 2871.7765 2959.4737 2964.2390 2986.0636 3024.9088 3037.4706 3041.4473 3115.1087 3130.4415 3152.1801 3233.7770 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