Gaussian 09 GINC-KIMIK2063 CBGUSER 000264940 EM64L-G09RevD.01 5-Mar-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 268.2273999999999 0 1 AuxInfo=1/0/N:18,7,4,22,21,3,20,19,12,15,8,17,16,5,14,13,9,6,11,10,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:40N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4;s5s6;s2s6;s1;s2s10;s5;;s13;s9s12;s10s13;s11s14;s7;s13;s14;s19;s20s21;s3;s3;s4;s4;s7;s7;s8;s12;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9810.inp" -scrdir="/scratch/" chk=000264940.chk nprocshared=4 mem=3GB #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 000264940 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 20 20 21 21 22 6 10 9 11 4 5 23 24 7 25 26 8 12 8 9 18 27 28 29 15 11 16 17 15 30 14 16 19 17 20 31 32 33 34 35 36 21 37 22 38 22 39 40 1.3382 1.385 1.3363 1.3849 1.537 1.5033 1.1097 1.1099 1.5344 1.1073 1.1081 1.3598 1.4571 1.452 1.4698 1.5267 1.1077 1.1079 1.0917 1.4568 1.444 1.4185 1.4187 1.3533 1.0911 1.4467 1.388 1.4523 1.3879 1.4522 1.0923 1.0923 1.0923 1.096 1.0963 1.096 1.3577 1.0899 1.3577 1.0899 1.445 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 9 4 4 4 5 5 23 3 3 3 7 7 25 3 3 8 1 1 8 4 4 4 18 18 27 5 5 6 2 2 6 1 1 11 2 2 10 5 5 15 14 14 16 13 13 17 9 9 12 10 10 13 11 11 14 7 7 7 34 34 35 13 13 21 14 14 22 19 19 22 20 20 21 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 5 23 24 23 24 24 7 25 26 25 26 26 8 12 12 8 9 9 18 27 28 27 28 28 6 29 29 6 15 15 11 16 16 10 17 17 15 30 30 16 19 19 17 20 20 12 31 31 13 32 32 14 33 33 34 35 36 35 36 36 21 37 37 22 38 38 22 39 39 21 40 40 117.8257 117.7063 110.8628 110.1643 109.7294 110.1473 110.7019 105.0861 111.4123 110.0214 109.6549 109.9838 109.9875 105.6197 121.6083 117.8558 120.5355 120.2033 121.1887 118.608 111.5341 109.9935 109.9391 109.7081 109.6716 105.8354 120.6425 122.5394 116.8181 121.6223 120.0419 118.3358 120.8614 119.6123 119.5264 120.7956 119.596 119.6084 121.5694 117.4029 121.0276 120.2401 118.4073 121.3526 120.2052 118.4332 121.3616 120.3084 117.0078 122.6838 120.2238 118.3862 121.3899 120.1961 118.4166 121.3873 111.1738 111.6603 111.7129 107.3414 107.3783 107.3347 120.9339 117.5785 121.4876 120.9356 117.5839 121.4805 120.6568 121.4827 117.8604 120.6331 121.4968 117.8701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 6 6 11 11 9 9 5 5 5 23 23 23 24 24 24 4 4 23 23 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 8 8 1 1 9 9 1 1 8 8 4 4 4 27 27 27 28 28 28 2 2 6 6 1 1 16 16 1 1 11 11 2 2 10 10 5 5 30 30 16 16 19 19 14 14 19 19 14 14 16 16 13 13 20 20 13 13 17 17 13 13 37 37 14 14 38 38 19 19 39 39 1 1 1 1 2 2 2 2 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 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 6 6 10 10 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 18 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 9 11 16 6 15 10 17 7 25 26 7 25 26 7 25 26 8 12 8 12 8 12 18 27 28 18 27 28 18 27 28 6 29 6 29 15 30 15 30 5 29 5 29 2 15 2 15 34 35 36 34 35 36 34 35 36 12 31 12 31 2 17 2 17 13 32 13 32 14 33 14 33 9 31 9 31 17 20 17 20 10 32 10 32 21 37 21 37 11 33 11 33 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 179.9861 -0.001 -0.0094 179.9974 -0.0122 179.9656 0.0017 -179.9962 179.2762 57.0272 -58.723 57.0933 -65.1556 179.0942 -58.1366 179.6144 63.8643 100.7511 -79.0102 -137.0561 43.1826 -21.2697 158.969 179.8722 -58.166 57.9941 -57.8572 64.1047 -179.7352 58.0638 -179.9743 -63.8142 -179.967 -0.0561 -0.212 179.6989 179.9589 0.0448 0.1949 -179.7193 -179.894 0.1901 0.0934 -179.8225 0.0124 -179.9657 -179.9748 0.0471 -179.8734 -60.0213 60.192 58.0 177.8522 -61.9345 -57.841 62.0112 -177.7755 179.9555 -0.052 -0.0661 179.9264 0.0095 -179.9925 -179.9972 0.0007 179.9927 -0.0053 -0.0006 -179.9986 179.9976 -0.0037 -0.0003 179.9983 -0.0501 179.9579 179.861 -0.1311 0.0002 -179.9993 179.9993 -0.0002 0.0002 179.9981 -179.9989 -0.001 0.0 -179.999 179.9992 0.0002 -0.0001 -179.9987 179.9994 0.0008 0.0002 179.9992 -179.9993 -0.0003 0.0001 -179.9992 179.999 -0.0003 -0.0001 179.9991 -179.9991 0.0001 -0.0001 -179.9993 179.9993 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11284 LenP2D= 35866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.85D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00294 0.00380 0.00423 0.01415 0.01440 0.01523 0.01559 0.01617 0.01649 0.01709 0.01761 0.01800 0.01827 0.01844 0.01886 0.01908 0.02026 0.02035 0.02051 0.02063 0.02069 0.02080 0.02151 0.02173 0.02188 0.02263 0.02355 0.02749 0.03470 0.03516 0.04093 0.04778 0.04840 0.05425 0.05499 0.05567 0.08304 0.08361 0.09300 0.12176 0.12220 0.12815 0.14251 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16074 0.16210 0.21833 0.21979 0.22001 0.22308 0.22390 0.22482 0.22809 0.23633 0.23904 0.24545 0.24569 0.24974 0.24998 0.25001 0.25082 0.25507 0.28733 0.29181 0.30229 0.31336 0.32479 0.32594 0.32754 0.32818 0.32843 0.32895 0.33118 0.34092 0.34115 0.34168 0.34443 0.34551 0.34568 0.34600 0.34640 0.34717 0.34826 0.34856 0.34887 0.35021 0.35245 0.36150 0.36358 0.36717 0.37344 0.37935 0.39388 0.40333 0.41106 0.44688 0.46216 0.46463 0.47764 0.51061 0.51154 0.52161 0.54772 0.55301 0.56173 RFO step: Lambda=-1.25852147D-07. 1 2 0.00128262 0.00000078 0.00000050 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.57903 2.61012 2.57548 2.61058 2.93923 2.86915 2.09622 2.09120 2.92030 2.09581 2.09431 2.63084 2.74389 2.71893 2.78196 2.91731 2.09635 2.09594 2.06974 2.72235 2.78212 2.68152 2.68095 2.61975 2.07306 2.77326 2.66769 2.72895 2.66729 2.72884 2.06815 2.06953 2.06960 2.08881 2.09024 2.09069 2.62501 2.07149 2.62489 2.07153 2.72597 2.07007 2.07001 2.03823 2.03658 1.96554 1.89133 1.89956 1.91735 1.92122 1.86590 1.96636 1.91151 1.90304 1.90868 1.91533 1.85562 2.12865 2.07755 2.07669 2.08230 2.12293 2.07795 1.96644 1.90631 1.90664 1.91345 1.91248 1.85518 2.11730 2.11965 2.04624 2.13075 2.08401 2.06842 2.12028 2.08249 2.08042 2.11760 2.08209 2.08350 2.12681 2.06637 2.08996 2.08725 2.06994 2.12600 2.08627 2.07101 2.12591 2.09919 2.05110 2.13289 2.11485 2.05753 2.11080 2.11409 2.05788 2.11122 1.94479 1.93709 1.93769 1.88166 1.88149 1.87840 2.11014 2.06965 2.10340 2.11000 2.06954 2.10364 2.10297 2.09827 2.08194 2.10231 2.09876 2.08212 3.13977 0.00117 -0.00192 3.13921 -0.00154 -3.14090 0.00078 -3.14023 3.11122 0.98278 -1.04106 0.98652 -1.14192 3.11743 -1.03658 3.11816 1.09432 1.82208 -1.29307 -2.35123 0.81681 -0.30106 2.86698 3.13525 -1.01705 1.00538 -1.01789 1.11300 3.13543 1.01130 -3.14100 -1.11857 -3.10967 0.03072 0.00549 -3.13731 3.11527 -0.03653 -0.00067 3.13071 3.13868 -0.00175 -0.00582 3.13693 0.00060 3.13999 -3.13801 0.00138 3.13983 -1.04607 1.04237 1.01299 3.11027 -1.08448 -1.01678 1.08050 -3.11425 -3.14047 0.00531 0.00327 -3.13414 0.00100 -3.14118 -3.14012 0.00088 -3.14132 -0.00004 -0.00019 3.14109 3.14024 -0.00088 -0.00079 3.14129 -0.00373 3.13349 -3.13498 0.00224 0.00071 -3.14137 -3.14089 0.00022 -0.00060 3.14131 3.14100 -0.00027 0.00020 3.14154 -3.14140 -0.00006 0.00000 3.14110 -3.14110 0.00000 -0.00035 3.14131 3.14075 -0.00078 -0.00050 3.14126 3.14135 -0.00007 0.00006 -3.14145 3.14159 0.00008 0.00037 -3.14130 -3.14139 0.00012 -0.00001 0.00004 0.00000 0.00003 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00004 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00001 0.00001 0.00003 0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 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-0.00062 -0.00046 -0.00035 -0.00044 -0.00059 -0.00048 -0.00057 -0.00023 -0.00042 0.00027 0.00007 0.00025 0.00021 -0.00023 -0.00028 -0.00063 -0.00044 0.00002 0.00020 0.00046 0.00031 -0.00020 -0.00035 -0.00014 -0.00010 -0.00015 -0.00018 -0.00015 -0.00020 -0.00015 -0.00012 -0.00016 0.00024 0.00007 0.00039 0.00022 0.00036 0.00018 0.00015 -0.00003 -0.00010 -0.00021 0.00010 0.00000 -0.00022 -0.00014 -0.00005 0.00003 -0.00010 0.00007 -0.00006 0.00012 0.00002 0.00003 0.00007 0.00008 -0.00010 0.00001 -0.00015 -0.00005 -0.00007 -0.00005 -0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00012 0.00011 0.00008 0.00001 0.00003 0.00003 0.00001 0.00000 0.00007 0.00007 -0.00004 0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00016 0.00015 0.00001 0.00002 0.00001 -0.00007 0.00016 -0.00007 0.00016 0.00001 -0.00001 0.00000 0.00007 0.00004 0.00006 -0.00012 0.00004 -0.00012 0.00004 0.00020 0.00003 0.00003 0.00014 0.00014 0.00029 0.00008 0.00001 -0.00006 -0.00021 -0.00013 0.00019 0.00010 -0.00007 -0.00009 -0.00008 -0.00006 0.00014 -0.00012 -0.00002 0.00008 -0.00008 0.00000 0.00006 -0.00003 -0.00002 0.00006 -0.00003 -0.00006 0.00002 0.00011 -0.00013 -0.00007 0.00008 -0.00001 -0.00006 0.00007 -0.00001 -0.00007 0.00008 -0.00001 -0.00002 -0.00011 0.00013 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00015 0.00013 -0.00002 -0.00013 0.00015 -0.00001 -0.00013 0.00015 0.00007 0.00002 0.00003 -0.00004 -0.00005 -0.00003 0.00005 -0.00023 0.00018 0.00005 -0.00024 0.00019 -0.00002 0.00019 -0.00017 -0.00002 0.00019 -0.00017 0.00055 -0.00037 -0.00014 0.00021 -0.00033 -0.00018 -0.00018 -0.00001 0.00023 0.00015 0.00021 0.00007 -0.00001 0.00005 0.00017 0.00009 0.00015 0.00256 0.00207 0.00281 0.00233 0.00249 0.00201 -0.00061 -0.00051 -0.00060 -0.00043 -0.00033 -0.00042 -0.00060 -0.00049 -0.00059 -0.00039 -0.00053 0.00009 -0.00005 0.00030 0.00033 -0.00017 -0.00014 -0.00070 -0.00056 0.00021 0.00034 0.00065 0.00050 -0.00028 -0.00043 -0.00020 -0.00019 -0.00019 -0.00025 -0.00024 -0.00025 -0.00021 -0.00019 -0.00020 0.00021 0.00009 0.00036 0.00024 0.00045 0.00027 0.00010 -0.00008 -0.00019 -0.00029 0.00016 0.00006 -0.00020 -0.00013 -0.00002 0.00004 -0.00006 0.00006 -0.00009 0.00004 0.00002 0.00003 0.00007 0.00008 -0.00013 -0.00002 -0.00018 -0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00006 -0.00001 0.00005 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 2.57903 2.61008 2.57548 2.61054 2.93911 2.86925 2.09630 2.09121 2.92033 2.09584 2.09432 2.63084 2.74396 2.71901 2.78192 2.91734 2.09637 2.09596 2.06973 2.72239 2.78209 2.68168 2.68110 2.61976 2.07308 2.77328 2.66763 2.72912 2.66723 2.72900 2.06816 2.06953 2.06959 2.08888 2.09028 2.09074 2.62490 2.07153 2.62477 2.07156 2.72617 2.07010 2.07003 2.03836 2.03672 1.96583 1.89142 1.89957 1.91729 1.92101 1.86577 1.96655 1.91161 1.90297 1.90859 1.91525 1.85556 2.12879 2.07743 2.07667 2.08238 2.12286 2.07794 1.96650 1.90628 1.90661 1.91352 1.91245 1.85513 2.11732 2.11976 2.04611 2.13067 2.08409 2.06842 2.12022 2.08256 2.08041 2.11753 2.08217 2.08349 2.12679 2.06626 2.09009 2.08727 2.06990 2.12601 2.08629 2.07098 2.12591 2.09921 2.05095 2.13302 2.11484 2.05740 2.11095 2.11407 2.05775 2.11137 1.94486 1.93712 1.93772 1.88162 1.88143 1.87837 2.11019 2.06942 2.10358 2.11005 2.06930 2.10383 2.10296 2.09846 2.08177 2.10229 2.09895 2.08195 3.14032 0.00079 -0.00206 3.13942 -0.00187 -3.14108 0.00059 -3.14024 3.11146 0.98293 -1.04085 0.98659 -1.14194 3.11747 -1.03641 3.11825 1.09447 1.82463 -1.29100 -2.34842 0.81914 -0.29857 2.86899 3.13464 -1.01756 1.00478 -1.01832 1.11267 3.13501 1.01070 -3.14150 -1.11916 -3.11006 0.03019 0.00558 -3.13736 3.11557 -0.03620 -0.00084 3.13057 3.13799 -0.00231 -0.00562 3.13727 0.00125 3.14048 -3.13828 0.00095 3.13964 -1.04625 1.04218 1.01273 3.11003 -1.08473 -1.01699 1.08031 -3.11445 -3.14026 0.00539 0.00363 -3.13390 0.00144 -3.14091 -3.14003 0.00080 -3.14150 -0.00033 -0.00003 3.14115 3.14004 -0.00101 -0.00081 3.14133 -0.00379 3.13355 -3.13506 0.00227 0.00073 -3.14134 -3.14082 0.00029 -0.00073 3.14129 3.14082 -0.00034 0.00014 3.14150 -3.14141 -0.00005 0.00005 3.14108 -3.14105 -0.00002 -0.00039 3.14126 3.14071 -0.00082 -0.00049 3.14128 3.14135 -0.00007 0.00006 -3.14145 3.14159 0.00008 0.00039 -3.14129 -3.14137 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000016 0.004106 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 20 20 21 21 22 6 10 9 11 4 5 23 24 7 25 26 8 12 8 9 18 27 28 29 15 11 16 17 15 30 14 16 19 17 20 31 32 33 34 35 36 21 37 22 38 22 39 40 1.3648 1.3812 1.3629 1.3815 1.5554 1.5183 1.1093 1.1066 1.5454 1.1091 1.1083 1.3922 1.452 1.4388 1.4721 1.5438 1.1093 1.1091 1.0953 1.4406 1.4722 1.419 1.4187 1.3863 1.097 1.4675 1.4117 1.4441 1.4115 1.444 1.0944 1.0952 1.0952 1.1054 1.1061 1.1063 1.3891 1.0962 1.389 1.0962 1.4425 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 9 4 4 4 5 5 23 3 3 3 7 7 25 3 3 8 1 1 8 4 4 4 18 18 27 5 5 6 2 2 6 1 1 11 2 2 10 5 5 15 14 14 16 13 13 17 9 9 12 10 10 13 11 11 14 7 7 7 34 34 35 13 13 21 14 14 22 19 19 22 20 20 21 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 5 23 24 23 24 24 7 25 26 25 26 26 8 12 12 8 9 9 18 27 28 27 28 28 6 29 29 6 15 15 11 16 16 10 17 17 15 30 30 16 19 19 17 20 20 12 31 31 13 32 32 14 33 33 34 35 36 35 36 36 21 37 37 22 38 38 22 39 39 21 40 40 116.7817 116.6875 112.6172 108.3655 108.8367 109.856 110.0778 106.908 112.6643 109.5215 109.0363 109.3595 109.7403 106.3191 121.9627 119.0349 118.9854 119.3071 121.6352 119.0575 112.6688 109.2235 109.2422 109.6328 109.5769 106.2941 121.3123 121.4469 117.2407 122.0828 119.4052 118.5119 121.4831 119.3177 119.1993 121.3297 119.2948 119.3755 121.8573 118.3943 119.7458 119.5905 118.5986 121.8109 119.5343 118.6603 121.8054 120.2745 117.5194 122.2056 121.1722 117.8878 120.9401 121.1282 117.9078 120.964 111.4285 110.9873 111.0215 107.8112 107.8012 107.6244 120.9021 118.5822 120.5157 120.8941 118.5759 120.53 120.4916 120.222 119.2864 120.4534 120.25 119.2966 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 10 10 6 6 11 11 9 9 5 5 5 23 23 23 24 24 24 4 4 23 23 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 8 8 1 1 9 9 1 1 8 8 4 4 4 27 27 27 28 28 28 2 2 6 6 1 1 16 16 1 1 11 11 2 2 10 10 5 5 30 30 16 16 19 19 14 14 19 19 14 14 16 16 13 13 20 20 13 13 17 17 13 13 37 37 14 14 38 38 19 19 39 1 1 1 1 2 2 2 2 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 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 6 6 10 10 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 18 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 9 11 16 6 15 10 17 7 25 26 7 25 26 7 25 26 8 12 8 12 8 12 18 27 28 18 27 28 18 27 28 6 29 6 29 15 30 15 30 5 29 5 29 2 15 2 15 34 35 36 34 35 36 34 35 36 12 31 12 31 2 17 2 17 13 32 13 32 14 33 14 33 9 31 9 31 17 20 17 20 10 32 10 32 21 37 21 37 11 33 11 33 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 179.8954 0.0669 -0.1098 179.8632 -0.0881 -179.9605 0.0444 -179.9222 178.26 56.309 -59.6483 56.5236 -65.4274 178.6153 -59.3917 178.6573 62.7001 104.3973 -74.0875 -134.7154 46.7999 -17.2493 164.2659 179.6368 -58.2724 57.6042 -58.3207 63.7701 179.6467 57.9432 -179.9661 -64.0894 -178.1709 1.7599 0.3145 -179.7546 178.492 -2.093 -0.0384 179.3767 179.8334 -0.1003 -0.3337 179.7327 0.0344 179.9079 -179.7945 0.079 179.8993 -59.9352 59.7233 58.0398 178.2053 -62.1361 -58.2573 61.9082 -178.4332 -179.9355 0.304 0.1875 -179.573 0.0572 -179.9763 -179.9159 0.0507 -179.9842 -0.0022 -0.0106 179.9714 179.9222 -0.0502 -0.045 179.9825 -0.2136 179.5355 -179.6209 0.1282 0.0406 -179.9871 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 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10.197082 10.886508 1.106105 12.547871 13.112776 13.768823 14.032883 4.792013 4.458886 3.166000 2.618676 3.108648 2.546678 5.909574 5.799530 7.771168 10.112154 11.309119 1.786963 0.000000 8.471897 8.806258 4.286262 2.836796 5.283692 7.401510 2.198311 6.301157 7.599089 9.564157 9.716953 5.560167 11.915754 12.038093 6.732621 10.744238 11.005950 1.106343 13.145384 13.359645 14.304873 14.405221 4.457906 4.811001 2.614105 3.163017 2.549757 3.108493 6.499729 5.088048 7.217735 10.819335 11.273146 1.787041 1.785636 0.000000 5.025447 6.318709 9.933278 10.705425 8.722755 6.327948 12.026887 7.411337 6.885662 4.137491 4.952804 9.111313 2.191286 3.493096 8.326230 2.722998 4.672992 12.922594 1.096187 3.947565 2.162776 3.457531 10.699106 9.749305 11.023191 10.136186 12.647367 11.886582 7.299300 10.197748 8.879139 2.520964 5.641240 13.876056 12.497564 13.226099 0.000000 6.320782 5.024898 10.648671 11.345303 9.141420 6.891015 12.874514 8.329730 6.324968 4.955033 4.136734 8.709158 3.493594 2.191175 7.412568 4.673853 2.722599 13.695621 3.947582 1.096204 3.457258 2.162883 11.163740 10.975931 11.177770 11.028044 13.275289 13.155076 8.875806 9.561831 7.309005 5.641776 2.520893 14.770368 13.483883 13.599946 5.043769 0.000000 7.067369 7.566360 12.031223 12.783555 10.704776 8.240874 14.183052 9.485784 8.458148 5.908840 6.212528 10.851816 3.459903 3.956850 9.856415 4.651166 5.368254 15.040679 2.159036 3.439462 1.095435 2.197004 12.743243 11.968824 12.966696 12.241432 14.769087 14.141504 9.537536 11.895805 10.188215 4.843130 6.012618 16.040055 14.627472 15.237002 2.497103 4.349571 0.000000 7.568492 7.066892 12.333044 13.056366 10.878074 8.463539 14.549855 9.858869 8.237515 6.215010 5.907952 10.686490 3.957908 3.459882 9.486343 5.369526 4.651044 15.378521 3.439893 2.159246 2.197088 1.095401 12.940936 12.487557 13.033107 12.620528 15.041864 14.691299 10.182691 11.630091 9.546679 6.013327 4.843539 16.433959 15.058452 15.400823 4.349649 2.497726 2.514396 0.000000 1.0491655 0.0962048 0.0909571 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11210 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.916690611154 -881.034389804803 -0.117699193650 -881.190381683597 -0.155991878793 -881.207244018799 -0.016862335203 -881.240183876047 -0.032939857247 -881.241832062272 -0.001648186225 -881.242181776417 -0.000349714145 -881.242252700788 -0.000070924371 -881.242279043024 -0.000026342235 -881.242315116422 -0.000036073398 -881.242326857777 -0.000011741356 -881.242325297969 0.000001559808 -881.242327098454 -0.000001800484 -881.242327144808 -0.000000046354 -881.242327147432 -0.000000002624 -881.242327147637 -0.000000000205 -881.242327147639 -0.000000000002 -881.242327147659 -0.000000000020 -881.242327148 18 8.774459786866e+02 -5.136681496519e+03 1.832882715251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00005996e-01 7.24861197e-02 -3.43446923e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013322536 0.015278166 0.003507667 0.016724500 -0.010662664 -0.005282835 -0.000201355 0.001650222 0.007438618 -0.003268262 0.001034018 0.000319407 -0.016660318 -0.015881664 0.003057120 -0.017241553 -0.006965694 -0.001564790 -0.001309916 0.000255402 0.000410324 0.028850572 0.009963475 -0.000092709 -0.019660340 0.000944675 0.002524332 -0.005224145 0.011611635 0.004565492 -0.000780515 -0.012639187 -0.004042621 -0.020391330 0.013456256 0.005312745 0.017765606 0.008213010 0.000716807 0.019263753 -0.002320663 -0.002831704 0.030654796 -0.006838314 -0.005975519 -0.016199925 0.003560879 0.002943776 -0.014706643 -0.008387833 -0.001194850 -0.005670162 0.002159635 -0.001139175 -0.025230466 0.005062132 0.004424777 -0.022719824 -0.012693619 -0.001703876 0.022080191 -0.008909126 -0.005359094 0.018673033 0.015343449 0.003033220 -0.000971428 -0.000916795 -0.002767104 0.000796307 0.000312337 -0.003033044 -0.000839498 -0.001400308 -0.000044433 0.000191203 0.000695071 0.001017955 0.000475156 -0.001477988 0.000306792 0.001245869 0.000621776 0.000331599 -0.000740194 0.001785969 0.001452696 -0.002537680 -0.003179362 -0.000186088 0.000759790 -0.001600610 -0.000385361 -0.000874330 0.001380472 0.000561154 -0.000463613 -0.001618084 -0.000487657 -0.006362083 0.001968449 0.000612677 0.003627724 0.004777185 -0.002496353 0.000313202 -0.005705168 -0.003531937 0.000201912 0.004215032 0.001378382 0.001324805 -0.003994991 -0.001461580 0.002416405 0.003705102 0.000959413 0.003366222 -0.002802278 -0.001294221 0.030654796 0.008821402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.250221591230 -881.250236394067 -0.000014802838 -881.250236228724 0.000000165343 -881.250236446456 -0.000000217732 -881.250236456916 -0.000000010460 -881.250236462451 -0.000000005535 -881.250236463690 -0.000000001239 -881.250236463750 -0.000000000060 -881.250236463744 0.000000000005 -881.250236464 9 8.767208956818e+02 -5.110959462802e+03 1.820449640463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.011219 -14.009546 -9.951743 -9.951354 -9.949459 -9.949295 -9.928950 -9.928755 -9.927051 -9.918497 -9.916467 -9.916218 -9.914701 -9.914603 -9.914049 -9.912799 -9.912289 -9.908512 -9.904097 -9.897157 -9.895039 -9.883789 -0.898139 -0.835203 -0.801876 -0.780969 -0.745979 -0.724207 -0.712464 -0.692968 -0.685934 -0.661458 -0.648883 -0.622029 -0.588392 -0.568420 -0.555367 -0.551424 -0.541631 -0.523285 -0.515842 -0.490553 -0.465838 -0.458665 -0.438744 -0.426966 -0.415204 -0.411127 -0.406384 -0.395884 -0.394339 -0.384860 -0.382541 -0.379586 -0.378263 -0.360784 -0.353506 -0.351892 -0.347869 -0.334956 -0.326357 -0.315211 -0.312980 -0.311130 -0.304657 -0.302331 -0.296628 -0.287415 -0.282732 -0.266865 -0.261773 -0.245221 -0.230047 -0.223160 -0.195790 -0.184382 -0.125975 -0.064056 -0.057875 -0.028459 -0.012992 -0.011234 0.053578 0.082554 0.083666 0.096674 0.098051 0.104309 0.108943 0.118457 0.121105 0.124737 0.125625 0.130668 0.134473 0.135272 0.146700 0.152172 0.157430 0.160985 0.161696 0.167327 0.174859 0.177659 0.181688 0.188786 0.193448 0.195787 0.209412 0.219728 0.224123 0.227528 0.229125 0.235764 0.238791 0.248236 0.252993 0.255739 0.266119 0.267731 0.271651 0.274042 0.281686 0.284249 0.296860 0.298394 0.300323 0.304005 0.308917 0.310810 0.323537 0.328100 0.332817 0.336300 0.342485 0.347230 0.347761 0.352661 0.355793 0.362484 0.366116 0.369498 0.374383 0.378059 0.386372 0.392617 0.393269 0.397232 0.403048 0.406559 0.410194 0.417678 0.420794 0.425481 0.430341 0.438216 0.441152 0.447926 0.454150 0.458116 0.461516 0.470317 0.477923 0.489791 0.498051 0.500333 0.511115 0.523904 0.538595 0.549820 0.563795 0.569181 0.573753 0.586924 0.590070 0.595690 0.624321 0.629626 0.635765 0.650111 0.667726 0.674918 0.687455 0.707373 0.716136 0.727371 0.739915 0.742184 0.774049 0.782568 0.796800 0.834227 0.855346 0.880501 0.909356 0.919656 0.924327 0.937822 0.953974 0.961137 0.968371 0.980434 0.986109 0.990997 1.012947 1.020224 1.027380 1.030577 1.045875 1.051402 1.069601 1.076817 1.081870 1.097224 1.104859 1.116358 1.139776 1.149480 1.171395 1.189096 1.193541 1.202426 1.204210 1.235444 1.288269 1.312075 1.355017 1.376768 1.416537 1.424870 1.446101 1.482862 1.511177 1.517620 22.268999 22.351574 22.464643 22.513789 22.552959 22.555923 22.563801 22.575096 22.608434 22.618461 22.648671 22.664049 22.669396 22.674320 22.691968 22.717243 22.752647 22.753568 22.774036 22.783400 31.561049 31.568138 22.045442 22.045460 15.953748 15.952897 15.954230 15.952224 15.954351 15.953151 15.955401 15.954514 15.955761 15.955467 15.954308 15.954757 15.953704 15.952574 15.952646 15.952917 15.956625 15.958379 15.958877 15.957672 1.770570 2.065455 1.496022 1.505544 1.526710 1.412545 1.612863 1.559011 1.676627 1.588503 1.629808 1.629537 1.596678 1.571244 1.582775 1.421484 1.386645 1.345650 1.473269 1.335011 1.264896 1.559403 1.226459 1.159143 1.271610 1.339485 1.239701 1.291156 1.051996 1.204484 1.155011 1.246862 1.424099 1.183289 1.274208 1.006977 1.361522 1.238117 1.226312 1.441361 1.314548 1.309772 1.207503 1.375540 1.253530 1.298537 1.055626 1.169827 1.149137 1.934575 1.235928 1.247519 1.906588 1.364669 1.593976 1.519454 1.530416 1.539641 1.434317 1.642291 1.756827 0.969963 1.026498 1.209187 1.197365 1.747380 1.123355 1.258855 1.148995 1.188111 1.153385 1.212544 1.590798 1.460590 1.263507 1.171257 1.353708 1.234761 1.306090 1.329498 1.310328 1.077911 1.215742 1.537862 1.540878 1.347186 1.179078 1.301125 1.465528 1.016185 1.554248 1.310774 1.274086 1.518026 1.360931 1.363226 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-0.000007567 0.000028494 -0.000016141 -0.000002777 0.000023384 0.000022697 0.000004550 268.2273999999999 AuxInfo=1/0/N:18,7,4,22,21,3,20,19,12,15,8,17,16,5,14,13,9,6,11,10,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:40N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4;s5s6;s2s6;s1;s2s10;s5;;s13;s9s12;s10s13;s11s14;s7;s13;s14;s19;s20s21;s3;s3;s4;s4;s7;s7;s8;s12;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264940 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:18,7,4,22,21,3,20,19,12,15,8,17,16,5,14,13,9,6,11,10,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:40N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4;s5s6;s2s6;s1;s2s10;s5;;s13;s9s12;s10s13;s11s14;s7;s13;s14;s19;s20s21;s3;s3;s4;s4;s7;s7;s8;s12;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20164.inp" -scrdir="/scratch/" chk=000264940-Freq.chk nprocshared=4 mem=3GB #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 000264940 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000049 0.084537 0.027242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.5386592586 256 600 256 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 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1.472236 0.000000 4.208424 3.684379 2.559970 3.260760 1.452005 2.843856 4.651261 2.450640 2.451708 5.000105 4.787700 0.000000 3.715495 4.250385 8.640010 9.416373 7.272258 4.804403 10.848520 6.104244 5.019759 2.465794 2.868972 7.394275 0.000000 4.252675 3.714766 8.885045 9.632439 7.420938 5.025277 11.128514 6.440114 4.800855 2.871515 2.464814 7.252484 1.467547 0.000000 3.763477 2.420905 3.847546 4.516555 2.480936 2.503445 5.972649 2.858625 1.440605 4.198152 3.665545 1.386310 6.437196 6.104133 0.000000 2.416753 3.763073 7.381704 8.182036 6.083552 3.642999 9.571380 4.836215 4.177111 1.419000 2.493866 6.393120 1.411682 2.488484 5.616662 0.000000 3.765288 2.416422 7.927693 8.657573 6.423223 4.182804 10.177883 5.620722 3.640165 2.495855 1.418698 6.067480 2.487593 1.411471 4.837021 2.860411 0.000000 8.219102 8.911915 3.960306 2.571042 5.128370 7.240228 1.543773 6.022450 7.646141 9.402234 9.717366 5.685937 11.754668 12.007149 6.919211 10.513859 11.055131 0.000000 4.912188 5.693561 9.877144 10.647130 8.567250 6.110862 12.038444 7.331698 6.440851 3.796426 4.312376 8.783182 1.444101 2.503598 7.866691 2.495485 3.791899 12.928923 0.000000 5.695795 4.911557 10.290266 11.015715 8.810931 6.446327 12.524599 7.869695 6.107518 4.314867 3.795526 8.549818 2.504345 1.444040 7.332196 3.793035 2.495182 13.371572 2.851379 0.000000 6.153424 6.484317 11.098852 11.853578 9.737087 7.269233 13.279800 8.558543 7.409416 4.930631 5.139713 9.821547 2.464846 2.861605 8.795004 3.760175 4.272932 14.145524 1.389097 2.457923 0.000000 6.486385 6.152565 11.287376 12.023020 9.846726 7.414621 13.505598 8.797179 7.265474 5.142113 4.929441 9.717059 2.862703 2.464639 8.558420 4.274245 3.759759 14.352466 2.458448 1.389031 1.442522 0.000000 5.717263 6.209829 1.109275 2.176444 2.163281 4.558827 2.781628 3.338447 4.876777 6.876284 7.090096 2.765080 9.331523 9.489160 4.109537 8.114592 8.462782 4.225707 10.600362 10.868241 11.790479 11.913444 0.000000 4.956386 6.264822 1.106615 2.180653 2.164111 4.091760 2.810754 2.659808 4.918223 6.277134 6.843999 3.465137 8.668912 9.086085 4.632877 7.336969 8.261803 4.243985 9.811309 10.518611 11.093781 11.417168 1.780200 0.000000 6.115649 6.275001 2.191357 1.109055 2.780473 4.930236 2.180462 3.921106 5.033325 7.159201 7.229898 2.958427 9.565549 9.618143 4.156572 8.424568 8.539610 2.801513 10.860268 10.949590 11.994644 12.035925 2.542356 3.097082 0.000000 5.441925 6.363990 2.184467 1.108260 2.798511 4.532445 2.184786 3.385900 5.105821 6.619613 7.024309 3.642000 8.955313 9.257375 4.702587 7.711615 8.377163 2.804188 10.125815 10.640033 11.346044 11.581932 3.089908 2.521855 1.774535 0.000000 7.718501 8.305236 2.806386 2.178914 4.209754 6.620911 1.109342 5.316044 6.973760 8.934093 9.197468 4.746047 11.384270 11.590982 6.119999 10.126920 10.573374 2.182819 12.616873 12.976795 13.839594 14.007191 2.548317 3.142318 2.532526 3.097032 0.000000 7.200418 8.377620 2.801295 2.178995 4.224383 6.334262 1.109125 4.937596 7.030782 8.512350 9.041722 5.203127 10.881373 11.298619 6.507452 9.546467 10.447872 2.181934 11.995216 12.722104 13.286395 13.624404 3.093808 2.575703 3.094256 2.540119 1.775168 0.000000 2.617122 4.644352 2.790035 3.733319 2.174572 2.170796 4.880024 1.095258 3.487146 3.991067 4.835386 3.460334 6.293541 6.858220 3.953548 4.928317 6.225342 6.042248 7.382803 8.302250 8.687202 9.097673 3.670716 2.458424 4.381749 3.448529 5.422773 4.703206 0.000000 5.304990 4.570757 2.735002 3.197383 2.196977 3.940612 4.395865 3.431941 3.447314 6.076162 5.767837 1.097017 8.444718 8.225981 2.152768 7.476896 6.984687 5.358080 9.846342 9.479144 10.853924 10.687507 2.598874 3.783509 2.644914 3.828326 4.291795 5.109751 4.356474 0.000000 4.643570 2.624406 4.735794 5.285410 3.485411 3.484781 6.692382 3.952864 2.174869 4.836918 3.998208 2.176426 6.862479 6.301191 1.094420 6.227477 4.936771 7.544587 8.306561 7.391573 9.103393 8.695369 4.852220 5.603524 4.743991 5.537443 6.748552 7.332521 5.047600 2.514020 0.000000 2.618249 4.642343 7.432201 8.233653 6.276982 3.974882 9.532433 4.932416 4.816661 2.160247 3.477969 6.814913 2.186761 3.492150 6.224634 1.095149 3.955337 10.482304 2.751057 4.687385 4.133434 4.937022 8.218810 7.229356 8.610039 7.701802 10.140183 9.385268 4.778337 7.911806 6.955409 0.000000 4.644173 2.618001 8.365301 9.050545 6.847404 4.821807 10.582665 6.229060 3.972585 3.479490 2.160228 6.266211 3.491657 2.186854 4.934155 3.955352 1.095184 11.422213 4.686678 2.751131 4.936200 4.133428 8.815961 8.815718 8.806780 8.843380 10.914050 10.949047 6.954316 7.072026 4.788117 5.050100 0.000000 9.191617 9.963302 4.777467 3.534746 6.065856 8.233157 2.202700 6.960968 8.677979 10.410479 10.764673 6.657026 12.767662 13.056834 7.932099 11.500644 12.116121 1.105353 13.921420 14.432570 15.159472 15.399672 4.907190 4.934186 3.816842 3.821604 2.529077 2.529474 6.903754 6.272322 8.549899 11.421735 12.493717 0.000000 8.001081 8.876621 4.282901 2.837829 5.296131 7.145908 2.197699 5.984224 7.653226 9.170500 9.570441 5.958408 11.434937 11.756928 7.090104 10.197082 10.886509 1.106105 12.547871 13.112777 13.768823 14.032884 4.792013 4.458887 3.166000 2.618676 3.108648 2.546678 5.909574 5.799530 7.771168 10.112154 11.309120 1.786962 0.000000 8.471897 8.806257 4.286262 2.836795 5.283691 7.401509 2.198311 6.301157 7.599089 9.564156 9.716953 5.560167 11.915754 12.038093 6.732621 10.744239 11.005950 1.106343 13.145384 13.359646 14.304873 14.405221 4.457905 4.811001 2.614104 3.163017 2.549757 3.108493 6.499729 5.088048 7.217735 10.819335 11.273146 1.787041 1.785636 0.000000 5.025447 6.318709 9.933277 10.705425 8.722755 6.327948 12.026887 7.411337 6.885662 4.137491 4.952803 9.111313 2.191286 3.493096 8.326230 2.722997 4.672992 12.922594 1.096187 3.947566 2.162776 3.457531 10.699106 9.749305 11.023191 10.136186 12.647366 11.886582 7.299300 10.197748 8.879140 2.520963 5.641240 13.876056 12.497564 13.226099 0.000000 6.320783 5.024899 10.648671 11.345303 9.141420 6.891015 12.874514 8.329730 6.324968 4.955034 4.136734 8.709158 3.493594 2.191175 7.412568 4.673853 2.722598 13.695621 3.947582 1.096204 3.457258 2.162883 11.163740 10.975932 11.177771 11.028045 13.275289 13.155076 8.875806 9.561831 7.309006 5.641775 2.520893 14.770368 13.483884 13.599946 5.043768 0.000000 7.067370 7.566360 12.031223 12.783556 10.704777 8.240875 14.183052 9.485784 8.458149 5.908841 6.212527 10.851816 3.459904 3.956850 9.856415 4.651167 5.368254 15.040679 2.159037 3.439462 1.095436 2.197004 12.743243 11.968824 12.966696 12.241433 14.769087 14.141505 9.537537 11.895806 10.188216 4.843130 6.012618 16.040055 14.627473 15.237002 2.497103 4.349571 0.000000 7.568493 7.066892 12.333044 13.056366 10.878075 8.463539 14.549855 9.858869 8.237516 6.215011 5.907952 10.686490 3.957908 3.459882 9.486343 5.369526 4.651044 15.378521 3.439894 2.159245 2.197088 1.095401 12.940936 12.487557 13.033108 12.620529 15.041864 14.691299 10.182691 11.630092 9.546679 6.013327 4.843539 16.433959 15.058452 15.400823 4.349649 2.497726 2.514396 0.000000 C20H18N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:18,7,4,22,21,3,20,19,12,15,8,17,16,5,14,13,9,6,11,10,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:40N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4;s5s6;s2s6;s1;s2s10;s5;;s13;s9s12;s10s13;s11s14;s7;s13;s14;s19;s20s21;s3;s3;s4;s4;s7;s7;s8;s12;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0491654 0.0962048 0.0909571 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= 14196 NPrTT= 72906 LenC2= 11210 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.945707775572 -881.055850010587 -0.110142235015 -881.198693384143 -0.142843373555 -881.209818539127 -0.011125154985 -881.248224581566 -0.038406042439 -881.249956635948 -0.001732054381 -881.250192960135 -0.000236324187 -881.250218014367 -0.000025054233 -881.250259728527 -0.000041714159 -881.250213733370 0.000045995156 -881.250226339529 -0.000012606159 -881.250223000614 0.000003338916 -881.250226575160 -0.000003574547 -881.250226776288 -0.000000201128 -881.250226778403 -0.000000002115 -881.250226778793 -0.000000000390 -881.250226778861 -0.000000000068 -881.250226778852 0.000000000009 -881.250226779 18 8.767208179327e+02 -5.110959223897e+03 1.820449519927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D+03 3.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.03D+02 3.05D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.62D+00 1.40D-01. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D-03 3.76D-03. 81 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.48D-07 4.03D-05. 15 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.95D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.99D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.513 -29.971 215.822 28.161 13.750 115.255 1018.959 -79.081 565.718 84.226 59.472 190.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4365.500S Mon Mar 5 19:59:45 2018 -14.01122 -14.00954 -9.95174 -9.95135 -9.94946 -9.94930 -9.92895 -9.92876 -9.92705 -9.91850 -9.91647 -9.91622 -9.91470 -9.91460 -9.91405 -9.91280 -9.91229 -9.90851 -9.90409 -9.89716 -9.89504 -9.88379 -0.89814 -0.83520 -0.80188 -0.78097 -0.74598 -0.72421 -0.71246 -0.69297 -0.68593 -0.66146 -0.64888 -0.62203 -0.58839 -0.56842 -0.55537 -0.55142 -0.54163 -0.52329 -0.51584 -0.49055 -0.46584 -0.45867 -0.43874 -0.42696 -0.41520 -0.41113 -0.40638 -0.39589 -0.39434 -0.38486 -0.38254 -0.37959 -0.37826 -0.36078 -0.35351 -0.35189 -0.34787 -0.33496 -0.32636 -0.31521 -0.31298 -0.31113 -0.30466 -0.30233 -0.29663 -0.28742 -0.28273 -0.26687 -0.26177 -0.24522 -0.23005 -0.22316 -0.19579 -0.18438 -0.12597 -0.06405 -0.05787 -0.02846 -0.01299 -0.01123 0.05358 0.08255 0.08367 0.09667 0.09804 0.10432 0.10894 0.11845 0.12110 0.12474 0.12562 0.13068 0.13448 0.13528 0.14671 0.15218 0.15743 0.16099 0.16170 0.16733 0.17486 0.17766 0.18170 0.18879 0.19345 0.19579 0.20943 0.21973 0.22413 0.22753 0.22913 0.23576 0.23879 0.24825 0.25298 0.25574 0.26611 0.26772 0.27165 0.27404 0.28169 0.28423 0.29687 0.29841 0.30038 0.30400 0.30892 0.31080 0.32354 0.32811 0.33282 0.33631 0.34248 0.34722 0.34777 0.35268 0.35580 0.36250 0.36609 0.36950 0.37439 0.37805 0.38638 0.39261 0.39328 0.39721 0.40302 0.40654 0.41020 0.41766 0.42078 0.42547 0.43032 0.43821 0.44116 0.44792 0.45415 0.45812 0.46151 0.47031 0.47794 0.48979 0.49804 0.50033 0.51111 0.52392 0.53858 0.54979 0.56379 0.56915 0.57376 0.58695 0.59006 0.59566 0.62433 0.62964 0.63576 0.65009 0.66770 0.67492 0.68745 0.70739 0.71605 0.72734 0.73989 0.74215 0.77396 0.78258 0.79682 0.83425 0.85536 0.88052 0.90936 0.91965 0.92433 0.93783 0.95400 0.96115 0.96833 0.98043 0.98612 0.99100 1.01295 1.02021 1.02734 1.03056 1.04587 1.05139 1.06962 1.07681 1.08184 1.09724 1.10485 1.11634 1.13978 1.14948 1.17138 1.18909 1.19353 1.20242 1.20420 1.23541 1.28831 1.31209 1.35505 1.37683 1.41652 1.42487 1.44612 1.48286 1.51119 1.51762 22.26900 22.35157 22.46464 22.51380 22.55296 22.55592 22.56380 22.57509 22.60843 22.61846 22.64867 22.66406 22.66940 22.67433 22.69197 22.71724 22.75265 22.75356 22.77404 22.78340 31.56105 31.56814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.008430 0.006163 -0.561056 -0.361041 0.548184 0.053855 -0.340464 -0.571608 0.022421 0.039479 0.050998 -0.369817 0.420433 0.418996 -0.345059 -0.574847 -0.573681 -0.694246 -0.408514 -0.407571 -0.237980 -0.238684 0.204069 0.215233 0.204542 0.211810 0.194470 0.198534 0.269265 0.238532 0.260681 0.268638 0.268355 0.218000 0.213216 0.210802 0.247167 0.247106 0.230976 0.231076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.008430 0.006163 -0.141754 0.055311 0.548184 0.053855 0.052539 -0.302343 0.022421 0.039479 0.050998 -0.131285 0.420433 0.418996 -0.084378 -0.306209 -0.305326 -0.052229 -0.161348 -0.160465 -0.007005 -0.007608 0.00000 -2.79481713e-01 -7.28964213e-02 4.48997176e-02 5.28512601e+02 -2.99711921e+01 2.15821911e+02 2.81609455e+01 1.37500813e+01 1.15254733e+02 -7.2169 -5.1488 -0.0008 -0.0004 0.0005 7.0287 17.6776 36.1676 61.4832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6583 36.0755 61.4686 63.7317 87.2975 108.9948 138.7072 148.6873 179.7419 212.9617 222.5954 232.6903 266.5365 290.6322 326.5481 350.6668 357.6795 383.6428 426.7040 471.3884 472.2359 482.3660 491.0632 498.3839 537.0398 547.3915 589.1203 607.5615 620.3330 636.1328 718.9826 731.6675 733.0784 744.5157 751.9067 757.7073 778.9074 786.1091 802.1908 806.4165 837.7229 860.0999 860.9503 891.8783 902.9082 903.3026 912.1623 924.0413 925.8228 951.1851 972.5194 981.5161 992.3691 1009.5742 1010.7790 1071.2075 1082.6032 1104.7645 1117.9981 1140.3168 1161.1453 1168.7626 1173.0273 1196.6107 1205.1421 1220.9436 1240.9608 1256.4081 1264.3516 1272.1964 1279.0821 1288.5144 1301.2262 1314.8192 1322.4738 1349.5500 1366.7625 1367.6173 1387.8094 1402.7490 1421.5100 1442.9078 1453.0201 1465.2626 1469.6900 1471.5767 1475.6564 1479.8453 1488.4139 1493.1053 1497.9091 1529.9442 1551.9506 1588.4030 1627.2114 1645.3419 2963.9854 2968.2191 2974.2668 2977.1745 3004.1416 3024.5862 3048.3450 3071.5542 3073.9906 3124.2738 3124.6799 3130.3916 3145.8976 3146.0462 3147.6774 3149.6841 3162.6671 3164.5545 3.8584 4.5837 1.5932 5.0516 3.7447 2.5644 5.1002 3.6340 4.6215 3.1911 1.2176 4.6133 3.5505 4.6048 4.7829 3.9512 4.5343 3.6961 3.6258 5.6570 2.8180 2.8972 5.1799 4.8760 4.7520 4.5327 6.6063 8.0234 6.9451 3.9794 6.6902 3.3947 1.2364 4.2697 4.9232 1.2853 2.6159 1.4406 2.3740 2.9099 1.7808 1.5163 3.6891 1.7356 3.3815 1.5701 1.5215 1.6949 1.9761 2.4957 1.3957 1.3341 1.3494 2.4043 3.7671 2.6018 1.4172 2.1571 2.2204 1.3950 1.6686 1.5547 1.2713 1.5687 1.5159 2.1068 2.0226 1.3538 1.8969 1.9112 1.9047 1.0762 4.0138 1.9143 1.4753 1.5525 2.0722 2.8411 1.2115 4.3101 4.4360 4.8179 3.7838 1.1248 1.1507 2.9991 1.0429 1.0774 1.1152 4.9746 5.5069 7.3254 7.0595 6.0706 6.3401 7.1886 1.0585 1.0604 1.0371 1.0602 1.0981 1.1007 1.1037 1.1006 1.0995 1.0885 1.0854 1.0887 1.0935 1.0924 1.0940 1.0920 1.0964 1.1005 0.0006 0.0035 0.0035 0.0121 0.0168 0.0179 0.0578 0.0473 0.0880 0.0853 0.0355 0.1472 0.1486 0.2292 0.3005 0.2863 0.3418 0.3205 0.3890 0.7406 0.3703 0.3972 0.7360 0.7136 0.8075 0.8002 1.3509 1.7450 1.5746 0.9488 2.0376 1.0707 0.3915 1.3944 1.6399 0.4348 0.9351 0.5245 0.9001 1.1149 0.7363 0.6609 1.6111 0.8134 1.6242 0.7548 0.7459 0.8527 0.9980 1.3304 0.7777 0.7573 0.7830 1.4438 2.2676 1.7590 0.9787 1.5512 1.6352 1.0688 1.3255 1.2513 1.0306 1.3235 1.2972 1.8504 1.8352 1.2591 1.7866 1.8224 1.8360 1.0527 4.0042 1.9498 1.5202 1.6659 2.2807 3.1309 1.3748 4.9968 5.2813 5.9100 4.7067 1.4228 1.4644 3.8266 1.3380 1.3902 1.4556 6.5342 7.2799 10.1026 10.0180 9.0241 9.8909 11.4659 5.4789 5.5044 5.4057 5.5368 5.8392 5.9325 6.0427 6.1179 6.1215 6.2599 6.2438 6.2857 6.3763 6.3703 6.3865 6.3827 6.4614 6.4932 0.1246 0.5555 0.0380 0.9026 0.0277 0.3363 0.0457 2.0593 0.0815 0.1486 0.1361 0.0736 0.4566 0.0643 0.8231 0.9069 0.8907 2.4099 1.8666 1.6221 14.0956 0.4872 14.5265 0.1533 2.7853 2.5627 2.9019 2.1574 0.1799 13.2423 1.8302 15.1842 5.6369 1.9973 2.0984 52.2329 0.0329 0.2111 6.0002 2.7011 43.3599 0.6149 11.9112 3.3669 11.3872 63.2632 2.7243 3.7199 0.5756 7.9234 9.6672 0.5602 0.0000 1.0039 7.9627 8.7086 10.3008 34.6692 0.6849 15.5175 1.5794 5.0518 0.1860 3.9188 0.7396 0.2415 0.8078 5.1349 0.2291 5.7886 0.7174 1.3912 1.1309 4.8149 1.2815 0.9709 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