Gaussian 09 GINC-KIMIK2028 CBGUSER 000225638 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4080.inp" -scrdir="/scratch/" chk=000225638.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 000225638 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 16 14 14 12 12 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 15.9949146 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 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 0 2 2 0 0 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 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 R44 R45 R46 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 24 13 17 21 24 40 5 7 26 27 6 9 8 10 8 11 12 13 28 14 29 15 30 16 31 14 32 16 33 34 18 35 19 20 22 36 23 37 22 23 38 39 25 41 42 43 1.2127 1.4285 1.2964 1.4285 1.4176 1.0225 1.5119 1.5116 1.1069 1.1065 1.4316 1.3809 1.4677 1.3868 1.4309 1.3837 1.3869 1.4174 1.0875 1.4038 1.0881 1.4082 1.0864 1.4069 1.0867 1.4044 1.0874 1.3943 1.0887 1.0886 1.4761 1.1048 1.4068 1.4065 1.3919 1.0913 1.3922 1.0949 1.4072 1.4122 1.0961 1.087 1.5031 1.0981 1.1042 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 13 21 21 24 5 5 5 7 7 26 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 19 18 18 22 18 18 23 3 3 22 19 19 21 20 20 21 1 1 3 24 24 24 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 40 40 7 26 27 26 27 27 6 9 9 8 10 10 8 11 11 7 12 12 13 28 28 14 29 29 15 30 30 16 31 31 9 14 14 13 32 32 16 33 33 15 34 34 18 35 35 19 20 20 22 36 36 23 37 37 22 23 23 21 38 38 21 39 39 3 25 25 41 42 43 42 43 43 122.1687 126.2362 115.483 118.2808 103.0034 111.72 111.8503 111.8382 111.9146 106.6343 110.1903 128.6697 121.1399 108.2817 120.4627 131.2553 110.2177 129.0383 120.744 108.3068 131.1888 120.5044 117.8786 122.0663 120.0528 118.9243 120.9166 120.159 118.3832 121.323 120.2938 118.4631 121.0695 120.4674 116.9292 121.6506 121.246 120.3459 119.5411 120.1017 120.9823 119.1723 119.8454 120.923 119.2383 119.8387 120.1361 125.1071 114.7538 119.1261 121.6858 119.188 120.8796 120.0908 119.0296 120.6401 119.3979 119.9619 122.5297 117.3188 120.1515 119.5142 120.1084 120.3774 119.6265 119.4739 120.8995 122.5258 123.962 113.5121 112.6693 109.6434 112.6663 106.6923 108.1347 106.6933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 17 17 13 13 24 24 40 40 21 21 40 40 7 7 26 26 27 27 5 5 26 26 27 27 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 28 28 6 6 29 29 7 7 30 30 8 8 31 31 2 2 9 9 11 11 33 33 2 2 35 35 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 3 3 23 23 3 3 22 22 1 1 1 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 13 13 17 17 21 21 21 21 24 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 9 14 18 35 22 23 22 23 1 25 1 25 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 28 13 28 7 12 7 12 14 29 14 29 6 12 6 12 15 30 15 30 16 31 16 31 2 14 2 14 13 32 13 32 16 33 16 33 15 34 15 34 10 32 10 32 12 34 12 34 19 20 19 20 22 36 22 36 23 37 23 37 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 41 42 43 41 42 43 126.8293 -57.9118 178.7989 -1.8645 0.043 -179.9477 -179.9581 0.0512 0.0215 -179.983 -179.9774 0.0181 0.0775 179.9845 -120.1176 59.7895 120.4284 -59.6645 -0.076 179.9556 120.0378 -59.9306 -120.3828 59.6488 -0.0522 179.7987 -179.9675 -0.1166 179.8739 -0.6774 -0.228 179.2207 0.0024 -179.992 -179.8267 0.1789 0.511 -179.5987 -179.6773 0.213 0.0484 -179.9565 -179.9802 0.0149 179.9663 -0.0156 0.0008 -179.9811 179.9746 -0.0544 -0.0192 179.9517 175.4566 0.1773 -4.0036 -179.283 -0.5608 -179.3352 179.5481 0.7736 -0.0117 -179.9968 179.9703 -0.0147 0.0084 179.9918 -179.9627 0.0206 -174.8364 3.9311 0.2189 178.9864 0.0072 -179.976 179.9922 0.009 175.3786 -4.6901 -4.0238 175.9076 179.8911 -0.1748 -0.042 179.8921 -179.8532 0.1717 0.0781 -179.897 -0.0168 179.9733 -179.9515 0.0385 -0.0547 179.9593 179.9202 -0.0658 -179.9498 0.0602 0.0406 -179.9494 179.9858 -0.0284 -0.0051 179.9807 118.6584 -0.001 -118.6596 -61.337 -179.9964 61.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 12464 LenP2D= 39190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.24D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.00837 0.00890 0.01061 0.01313 0.01327 0.01383 0.01443 0.01497 0.01513 0.01595 0.01706 0.01723 0.01786 0.01805 0.01822 0.01862 0.01975 0.02020 0.02041 0.02043 0.02049 0.02080 0.02082 0.02086 0.02091 0.02102 0.02122 0.02127 0.02132 0.02138 0.02166 0.02173 0.02187 0.02235 0.03438 0.04871 0.07094 0.07202 0.07484 0.08520 0.09315 0.13043 0.15601 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16066 0.16147 0.16482 0.20940 0.21970 0.22002 0.22319 0.22619 0.22658 0.22874 0.23069 0.23354 0.23862 0.24050 0.24343 0.24563 0.24719 0.24995 0.25014 0.25032 0.27522 0.30155 0.30449 0.31882 0.32912 0.32982 0.33020 0.33205 0.33617 0.33896 0.33918 0.34241 0.34427 0.34683 0.34965 0.34987 0.35058 0.35099 0.35118 0.35146 0.35182 0.35216 0.35366 0.35856 0.36257 0.38012 0.39843 0.40826 0.41042 0.41564 0.41609 0.42573 0.43222 0.43669 0.43932 0.44175 0.44585 0.45434 0.45560 0.45821 0.46730 0.46856 0.47049 0.48039 0.49518 0.52114 0.68690 0.88680 RFO step: Lambda=-4.45803536D-07. 1 2 3 0.00163384 0.00000289 0.00000000 0.00000187 0.00000057 0.00000057 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 R44 R45 R46 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 A75 A76 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 D110 2.38897 2.67972 2.48177 2.68487 2.64848 1.93394 2.88168 2.88225 2.09335 2.09340 2.70366 2.64526 2.78337 2.67111 2.70235 2.65571 2.67108 2.69474 2.06895 2.66274 2.07095 2.68027 2.07161 2.67214 2.07100 2.70315 2.07138 2.67898 2.07076 2.07092 2.77384 2.09975 2.68574 2.69229 2.65952 2.07377 2.64656 2.06818 2.68644 2.69634 2.06144 2.07534 2.88930 2.08988 2.07715 2.08988 2.12452 2.25136 2.00959 2.02224 1.79667 1.95217 1.95171 1.95354 1.95277 1.85941 1.91744 2.25752 2.10815 1.89685 2.09496 2.29120 1.91926 2.26078 2.10314 1.89455 2.28645 2.10218 2.08620 2.13357 2.06338 2.08208 2.10785 2.09319 2.07710 2.10909 2.09699 2.07411 2.11051 2.09856 2.04469 2.15312 2.08422 2.11005 2.08988 2.08252 2.10375 2.09142 2.08802 2.10608 2.09081 2.08629 2.13254 2.13131 2.01902 2.09580 2.12116 2.06623 2.12662 2.08112 2.07545 2.10215 2.06333 2.11771 2.15058 2.04633 2.08628 2.07940 2.12070 2.08309 2.10570 2.08979 2.08770 2.15678 2.14406 1.98234 1.94373 1.89406 1.94379 1.89718 1.88691 1.89719 2.59649 -0.59723 3.07307 -0.09619 0.00129 -3.13981 3.14146 0.00036 -0.00272 -3.14110 3.14031 0.00192 -0.00243 3.12640 -2.10263 1.02620 2.09662 -1.05774 0.00110 -3.14080 2.10035 -1.04155 -2.09723 1.04406 0.00289 3.12655 -3.12721 -0.00355 3.12871 -0.00361 -0.02686 3.12401 -0.00215 3.14040 -3.12309 0.01947 0.01949 -3.11028 3.13848 0.00871 0.00057 3.14132 -3.14075 0.00000 -3.14101 0.00033 0.00025 3.14159 3.14022 -0.00119 -0.00031 3.14146 3.13251 0.04090 -0.01798 -3.10960 -0.00501 -3.10489 3.12486 0.02498 -0.00018 3.14132 -3.14152 -0.00002 0.00038 3.14158 -3.14139 -0.00019 -3.11358 -0.01353 -0.02524 3.07482 -0.00014 -3.14134 3.14154 0.00034 3.11984 -0.02239 0.00425 -3.13798 3.14020 -0.00215 -0.00077 3.14005 -3.14103 0.00088 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0.00006 -0.00021 0.00014 0.00017 0.00047 -0.00063 -0.00004 0.00044 -0.00026 -0.00002 -0.00006 -0.00006 0.00115 0.00085 -0.00115 -0.00132 0.00026 0.00017 -0.00034 -0.00042 0.00211 -0.00252 0.00270 -0.00192 -0.00008 -0.00034 0.00001 -0.00024 0.00008 -0.00017 -0.00004 0.00000 -0.00013 -0.00009 -0.00024 -0.00020 0.00018 0.00028 0.00040 0.00051 -0.00027 0.00009 -0.00054 -0.00019 -0.00020 -0.00012 -0.00033 -0.00025 -0.00042 -0.00041 -0.00028 -0.00027 0.00015 0.00008 0.00011 0.00004 -0.00003 0.00003 0.00001 0.00008 -0.00016 -0.00015 -0.00007 -0.00006 0.00023 0.00050 -0.00011 0.00016 0.00038 -0.00056 0.00037 -0.00056 -0.00003 0.00003 -0.00010 -0.00003 0.00005 0.00004 0.00004 0.00003 -0.00009 0.00082 -0.00042 0.00049 0.00000 0.00001 -0.00006 -0.00006 -0.00073 -0.00021 -0.00058 -0.00006 0.00063 0.00037 0.00013 -0.00013 -0.00049 -0.00027 0.00002 0.00024 -0.00021 -0.00019 0.00005 0.00007 -0.00009 0.00001 -0.00031 -0.00021 0.00006 0.00004 0.00014 0.00012 0.00008 -0.00001 0.00000 -0.00009 -0.00131 -0.00154 -0.00159 0.00327 0.00305 0.00300 -0.00035 0.00020 -0.00017 0.00003 0.00036 -0.00004 0.00001 0.00002 0.00004 0.00002 0.00022 -0.00002 0.00004 0.00001 0.00019 0.00003 0.00003 0.00031 0.00007 0.00027 0.00010 0.00022 0.00009 0.00021 0.00009 -0.00036 0.00007 0.00000 0.00007 0.00006 0.00019 0.00008 0.00013 -0.00005 0.00016 0.00006 0.00018 0.00002 0.00005 0.00006 -0.00005 0.00007 0.00004 0.00009 0.00010 0.00006 0.00028 -0.00008 0.00002 0.00006 0.00004 -0.00003 0.00008 -0.00003 0.00004 -0.00010 -0.00004 0.00024 -0.00020 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00005 0.00006 -0.00001 0.00015 0.00037 -0.00052 0.00007 0.00000 -0.00007 0.00003 0.00006 -0.00009 0.00003 0.00011 -0.00014 -0.00059 0.00059 0.00000 -0.00005 -0.00040 0.00048 -0.00001 -0.00008 0.00010 -0.00002 -0.00010 0.00012 0.00001 0.00032 -0.00032 -0.00005 0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00010 -0.00011 0.00004 -0.00002 -0.00002 0.00000 -0.00018 0.00018 0.00001 -0.00016 0.00015 -0.00003 0.00049 -0.00046 0.00019 0.00030 -0.00009 -0.00016 -0.00009 -0.00017 0.00084 0.00084 -0.00032 0.00006 0.00031 0.00028 -0.00034 -0.00038 0.00280 -0.00315 0.00346 -0.00249 0.00003 -0.00013 0.00005 -0.00011 0.00014 -0.00001 -0.00005 -0.00006 -0.00008 -0.00008 -0.00019 -0.00020 0.00000 0.00013 0.00014 0.00027 0.00004 0.00005 -0.00013 -0.00012 -0.00003 0.00002 -0.00018 -0.00013 -0.00026 -0.00041 -0.00009 -0.00024 0.00005 0.00001 0.00006 0.00002 0.00002 0.00006 0.00001 0.00005 -0.00009 -0.00009 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00011 -0.00057 0.00026 -0.00042 -0.00002 0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 0.00070 0.00003 0.00069 0.00000 0.00000 -0.00004 -0.00004 -0.00047 -0.00030 -0.00083 -0.00067 0.00024 0.00011 0.00008 -0.00005 -0.00017 -0.00006 0.00000 0.00010 -0.00013 -0.00014 0.00000 -0.00001 -0.00003 0.00000 -0.00013 -0.00011 0.00006 0.00007 0.00009 0.00011 0.00001 -0.00001 -0.00002 -0.00005 -0.00216 -0.00228 -0.00221 0.00374 0.00362 0.00369 2.38862 2.67992 2.48160 2.68490 2.64884 1.93390 2.88169 2.88227 2.09339 2.09342 2.70388 2.64525 2.78341 2.67112 2.70254 2.65574 2.67111 2.69505 2.06902 2.66301 2.07104 2.68049 2.07170 2.67235 2.07110 2.70279 2.07144 2.67898 2.07084 2.07097 2.77403 2.09983 2.68587 2.69224 2.65968 2.07383 2.64674 2.06819 2.68650 2.69640 2.06140 2.07541 2.88935 2.08997 2.07725 2.08994 2.12479 2.25127 2.00961 2.02230 1.79672 1.95213 1.95179 1.95351 1.95281 1.85931 1.91740 2.25776 2.10795 1.89688 2.09499 2.29114 1.91928 2.26078 2.10312 1.89450 2.28652 2.10217 2.08635 2.13393 2.06286 2.08215 2.10785 2.09312 2.07714 2.10915 2.09690 2.07414 2.11063 2.09842 2.04410 2.15370 2.08423 2.11000 2.08947 2.08299 2.10373 2.09134 2.08811 2.10607 2.09071 2.08640 2.13255 2.13164 2.01870 2.09575 2.12120 2.06623 2.12661 2.08117 2.07541 2.10216 2.06343 2.11760 2.15062 2.04631 2.08626 2.07940 2.12051 2.08327 2.10571 2.08963 2.08784 2.15675 2.14455 1.98188 1.94392 1.89436 1.94370 1.89702 1.88682 1.89702 2.59734 -0.59639 3.07275 -0.09613 0.00161 -3.13953 3.14112 -0.00002 0.00008 3.13893 -3.13942 -0.00057 -0.00241 3.12626 -2.10258 1.02609 2.09676 -1.05775 0.00105 -3.14086 2.10027 -1.04164 -2.09742 1.04386 0.00289 3.12668 -3.12707 -0.00328 3.12875 -0.00357 -0.02699 3.12388 -0.00219 3.14042 -3.12327 0.01934 0.01924 -3.11068 3.13839 0.00847 0.00062 3.14132 -3.14069 0.00001 -3.14099 0.00039 0.00026 -3.14155 3.14013 -0.00129 -0.00034 3.14142 3.13251 0.04088 -0.01798 -3.10962 -0.00490 -3.10545 3.12512 0.02457 -0.00020 3.14135 -3.14158 -0.00004 0.00040 -3.14158 -3.14136 -0.00016 -3.11353 -0.01282 -0.02520 3.07550 -0.00013 -3.14134 3.14151 0.00030 3.11937 -0.02270 0.00341 -3.13865 3.14044 -0.00204 -0.00069 3.14000 -3.14120 0.00082 -0.00006 -3.14124 0.00042 -3.14144 -3.14028 0.00104 0.00108 -3.14117 -3.14095 -0.00001 -3.14054 0.00132 0.00059 -3.14073 3.13981 -0.00113 -0.00135 3.14090 2.08828 0.00050 -2.08714 -1.05059 -3.13837 1.05717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.009267 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215097e-06 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 R44 R45 R46 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 24 13 17 21 24 40 5 7 26 27 6 9 8 10 8 11 12 13 28 14 29 15 30 16 31 14 32 16 33 34 18 35 19 20 22 36 23 37 22 23 38 39 25 41 42 43 1.2642 1.418 1.3133 1.4208 1.4015 1.0234 1.5249 1.5252 1.1078 1.1078 1.4307 1.3998 1.4729 1.4135 1.43 1.4053 1.4135 1.426 1.0948 1.4091 1.0959 1.4183 1.0963 1.414 1.0959 1.4304 1.0961 1.4177 1.0958 1.0959 1.4679 1.1111 1.4212 1.4247 1.4074 1.0974 1.4005 1.0944 1.4216 1.4268 1.0909 1.0982 1.529 1.1059 1.0992 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 21 21 24 5 5 5 7 7 26 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 19 18 18 22 18 18 23 3 3 22 19 19 21 20 20 21 1 1 3 24 24 24 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 24 40 40 7 26 27 26 27 27 6 9 9 8 10 10 8 11 11 7 12 12 13 28 28 14 29 29 15 30 30 16 31 31 9 14 14 13 32 32 16 33 33 15 34 34 18 35 35 19 20 20 22 36 36 23 37 37 22 23 23 21 38 38 21 39 39 3 25 25 41 42 43 42 43 43 121.7258 128.9932 115.1408 115.8659 102.9419 111.8508 111.8249 111.9297 111.8854 106.5361 109.8611 129.3466 120.7883 108.6818 120.0323 131.2759 109.9654 129.5333 120.5013 108.5497 131.0042 120.4461 119.5305 122.2443 118.2232 119.2945 120.7709 119.9312 119.0092 120.8421 120.1486 118.8378 120.9234 120.2388 117.1519 123.3644 119.4172 120.897 119.741 119.3194 120.5358 119.8297 119.6345 120.6697 119.7948 119.5355 122.1857 122.1153 115.6816 120.0805 121.5335 118.3861 121.8462 119.2392 118.9146 120.4441 118.2202 121.3356 123.2191 117.2459 119.5349 119.1409 121.507 119.3521 120.6476 119.7362 119.6161 123.5741 122.8458 113.5798 111.3675 108.5214 111.3711 108.7002 108.1122 108.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D109 17 17 13 13 24 24 40 40 21 21 40 40 7 7 26 26 27 27 5 5 26 26 27 27 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 28 28 6 6 29 29 7 7 30 30 8 8 31 31 2 2 9 9 11 11 33 33 2 2 35 35 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 3 3 23 23 3 3 22 22 1 1 1 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 13 13 17 17 21 21 21 21 24 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 9 14 18 35 22 23 22 23 1 25 1 25 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 28 13 28 7 12 7 12 14 29 14 29 6 12 6 12 15 30 15 30 16 31 16 31 2 14 2 14 13 32 13 32 16 33 16 33 15 34 15 34 10 32 10 32 12 34 12 34 19 20 19 20 22 36 22 36 23 37 23 37 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 41 42 43 41 42 148.768 -34.2186 176.0741 -5.5112 0.0742 -179.8979 179.9925 0.0205 -0.1557 180.028 -180.0735 0.1101 -0.1394 179.1293 -120.4718 58.7969 120.1273 -60.604 0.0628 -179.9547 120.3409 -59.6765 -120.1622 59.8203 0.1656 179.1381 -179.176 -0.2035 179.2616 -0.207 -1.5391 178.9923 -0.1233 179.9319 -178.9397 1.1156 1.1168 -178.2058 179.8216 0.499 0.0326 179.9842 -179.9517 -0.0001 -179.9667 0.0187 0.0142 -180.0004 179.9214 -0.0684 -0.0179 179.9923 179.4798 2.3433 -1.0303 -178.1668 -0.2869 -177.8969 179.0414 1.4314 -0.0103 179.9846 -179.9958 -0.0009 0.0218 -180.0007 -179.9883 -0.0109 -178.395 -0.775 -1.4459 176.1741 -0.0078 -179.9854 179.9972 0.0197 178.7534 -1.283 0.2433 -179.7931 179.9203 -0.1234 -0.0444 179.9118 -179.9677 0.0505 -0.0035 -179.9854 0.0315 -179.9834 -179.9249 0.0602 0.0634 -179.9758 -179.9554 0.0055 -179.9427 0.0718 0.0287 -179.9568 179.8969 -0.064 -0.0761 179.9629 119.7735 0.1593 -119.4579 -60.4086 -180.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.620951 0.000000 2.308396 6.466229 0.000000 12.396305 5.029978 11.243829 0.000000 11.163794 3.681715 10.063652 1.511897 0.000000 11.635341 4.209763 10.663063 2.414425 1.431620 0.000000 13.494946 6.037603 12.427422 1.511610 2.366276 2.349685 0.000000 13.078092 5.650216 12.110989 2.413985 2.349915 1.467747 1.430872 0.000000 9.863089 2.425544 8.707439 2.607973 1.380855 2.449670 3.725275 3.664054 0.000000 10.881188 3.752116 10.014493 3.727182 2.446593 1.386797 3.712575 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10.823667 9.450321 9.706729 11.764268 11.159405 8.222758 8.778586 13.157248 12.065294 7.072940 7.419095 13.931503 13.430199 4.687303 3.465064 2.185246 3.932508 2.175148 1.090869 3.446729 2.791446 4.312844 11.186216 10.928827 8.233885 9.220399 13.719512 11.810720 6.783894 15.015045 14.187667 4.768044 2.508231 5.026781 0.000000 4.899986 4.981043 2.638100 9.485368 8.405829 9.167258 10.753663 10.573937 7.016475 8.696837 12.083194 11.769776 6.374751 7.348891 13.140965 12.996741 4.688164 3.445877 3.908544 2.166392 2.188774 3.454560 1.098221 4.036083 4.786218 9.427738 9.607450 6.554148 9.485359 12.386612 11.838162 7.180383 14.168854 13.933151 5.612722 5.005935 2.514453 4.351402 0.000000 3.222579 6.835329 1.023395 11.589189 10.434388 11.083273 12.812116 12.528464 9.048053 10.456776 14.168324 13.659650 8.250540 9.059133 15.176705 14.941256 6.206438 4.761051 4.513273 3.929878 2.073980 3.378794 2.531996 2.064718 2.506090 11.614691 11.675145 8.662840 11.139978 14.517652 13.625860 8.700070 16.225232 15.836091 6.896274 5.487309 4.633565 3.749099 2.287787 0.000000 3.182247 9.157388 2.759858 14.042193 12.825932 13.362917 15.208796 14.825862 11.459957 12.605470 16.582975 15.882247 10.550157 11.199139 17.533022 17.205937 8.394612 6.937142 6.356715 6.311983 4.129199 5.014858 4.956179 2.189269 1.105918 14.079349 14.170021 11.148087 13.177253 16.980844 15.749776 10.687073 18.597242 18.051408 8.933095 7.133706 7.074533 4.862917 4.757654 2.559431 0.000000 2.563866 9.813219 3.370649 14.747121 13.497305 13.976055 15.878231 15.443806 12.148288 13.164831 17.260909 16.461646 11.183338 11.761708 18.176444 17.802633 8.890432 7.446738 6.592258 7.083398 4.670942 5.184928 5.799610 2.147930 1.099179 14.901214 14.799464 11.884202 13.690477 17.689349 16.284664 11.199060 19.247942 18.622608 9.261478 7.182387 7.979681 4.700334 5.835435 3.575137 1.791852 0.000000 3.180643 9.153878 2.759561 13.889128 12.748880 13.390922 15.123469 14.838460 11.364175 12.734647 16.475512 15.956794 10.561546 11.332555 17.488904 17.246324 8.395325 6.937384 6.356106 6.312664 4.128720 5.013832 4.956442 2.189316 1.105919 13.968660 13.876514 10.958413 13.382617 16.808591 15.896635 10.920845 18.536209 18.131912 8.932755 7.132503 7.075682 4.861080 4.758210 2.560104 1.790685 1.791859 0.000000 1.2941224 0.0530357 0.0513688 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 12396 LenP2D= 38887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.11625722952 -1032.14462583240 -0.028368602880 -1032.37292419915 -0.228298366749 -1031.80802624857 0.564897950578 -1032.47022861279 -0.662202364216 -1032.51266897363 -0.042440360838 -1032.51471601497 -0.002047041341 -1032.51479033217 -0.000074317203 -1032.51481230713 -0.000021974957 -1032.51481650082 -0.000004193694 -1032.51485177703 -0.000035276205 -1032.51485183656 -0.000000059535 -1032.51485196739 -0.000000130829 -1032.51485211812 -0.000000150727 -1032.51485213220 -0.000000014083 -1032.51485213284 -0.000000000637 -1032.51485213287 -0.000000000028 -1032.51485213291 -0.000000000048 -1032.51485213 18 1.028256907526e+03 -5.983286181382e+03 2.131848048034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.24854963e-01 -1.49215520e-01 1.02818810e+00 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 8 7 7 6 6 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 -0.003620695 -0.002140023 -0.072751873 -0.016278710 -0.003253813 0.002906914 -0.002889421 -0.000007077 -0.005741188 0.000604527 -0.004131544 0.002616670 -0.009291971 0.000162612 -0.002590977 -0.010247268 -0.012625246 0.006765413 0.009907743 0.003735164 -0.001588728 0.012195479 -0.010851723 0.007869102 0.004120150 0.002552765 0.001506455 0.004062657 0.009049293 -0.006023485 -0.006421391 -0.003122952 0.001540735 -0.007241047 0.007870076 -0.005251529 0.020547119 -0.006274097 0.008072650 -0.002071796 0.007056049 -0.006059605 -0.010374720 -0.008829064 0.004612796 -0.002159516 0.011385693 -0.007073720 0.017757318 0.001759049 0.001345236 -0.014956895 0.001335770 -0.009097474 -0.002871567 0.000657693 -0.002452938 -0.004276799 0.000343970 0.013243023 0.019290322 -0.000696150 0.006739724 0.009570514 -0.001130985 -0.015779185 -0.002739439 -0.000010112 0.000115884 -0.005778927 0.002459204 0.069145480 0.019144986 -0.000895546 -0.000052138 0.000042722 -0.000575607 0.000620805 0.000121826 -0.000981001 0.000087543 0.003352780 -0.002446679 0.002370230 -0.001514300 0.004310612 -0.002581460 -0.001459107 -0.005475607 0.003206389 0.000749124 0.005332343 -0.003181573 0.004807738 0.003305208 -0.000804223 -0.005075450 -0.000773998 0.000084847 -0.004190068 0.002406227 -0.001765338 -0.005642911 -0.000370753 -0.002440253 -0.002017177 0.000061388 -0.003346687 -0.001700934 0.000014732 -0.001964271 -0.002116880 0.000248368 0.005000563 0.003580358 0.000097872 0.006132374 0.002062414 -0.000103283 -0.000672448 -0.001658756 0.003907724 0.003807987 -0.003356458 0.000139460 -0.000603321 -0.001965574 -0.003496013 0.004031595 0.072751873 0.010821112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.52720271070 -1032.52722852185 -0.000025811149 -1032.52722529765 0.000003224199 -1032.52722896805 -0.000003670401 -1032.52722906237 -0.000000094313 -1032.52722907490 -0.000000012533 -1032.52722907580 -0.000000000895 -1032.52722907582 -0.000000000030 -1032.52722907581 0.000000000011 -1032.52722908 9 1.027300122407e+03 -5.948645325912e+03 2.114993648304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V -18.749181 -14.054883 -13.997726 -10.019378 -9.966638 -9.943867 -9.936822 -9.919277 -9.917909 -9.915265 -9.914170 -9.912635 -9.911767 -9.910991 -9.909755 -9.909161 -9.908414 -9.907444 -9.907077 -9.905627 -9.904533 -9.904326 -9.904093 -9.904018 -9.900784 -0.962527 -0.875068 -0.854266 -0.805351 -0.783025 -0.761912 -0.724984 -0.710330 -0.692638 -0.686523 -0.674395 -0.671017 -0.643310 -0.623710 -0.602553 -0.579117 -0.564461 -0.549856 -0.529660 -0.524945 -0.518008 -0.499691 -0.493827 -0.464616 -0.454514 -0.442802 -0.436248 -0.425901 -0.417612 -0.409612 -0.399432 -0.398539 -0.394571 -0.390604 -0.386088 -0.380484 -0.378398 -0.371149 -0.366027 -0.363875 -0.357890 -0.355076 -0.346815 -0.335980 -0.327512 -0.322901 -0.317800 -0.311067 -0.309087 -0.302026 -0.292566 -0.290699 -0.274560 -0.246791 -0.236005 -0.226126 -0.217806 -0.214641 -0.213819 -0.202848 -0.178019 -0.093184 -0.054015 -0.045571 -0.043461 -0.034997 -0.025716 0.003108 0.022520 0.036272 0.082038 0.083647 0.086060 0.095508 0.097465 0.103806 0.108813 0.109949 0.122983 0.126820 0.129211 0.130816 0.133534 0.138933 0.145400 0.148660 0.156678 0.160249 0.166730 0.169837 0.170179 0.181392 0.183310 0.189570 0.194965 0.200122 0.209136 0.217099 0.220862 0.229106 0.230907 0.233334 0.241678 0.242567 0.246703 0.257313 0.260877 0.263417 0.265867 0.276130 0.283005 0.288924 0.291343 0.294245 0.298589 0.300557 0.301958 0.308109 0.311970 0.320697 0.324493 0.331179 0.340424 0.342458 0.343424 0.345735 0.352140 0.355685 0.360033 0.362203 0.366584 0.371228 0.372882 0.378727 0.386263 0.388851 0.390085 0.393103 0.394608 0.397857 0.402904 0.406415 0.413395 0.416911 0.425448 0.432269 0.433739 0.434779 0.434956 0.442564 0.451182 0.455622 0.458197 0.471274 0.475381 0.490334 0.495280 0.504100 0.508649 0.519828 0.521157 0.525162 0.534095 0.538582 0.559401 0.567576 0.571200 0.588872 0.595023 0.607889 0.615915 0.624241 0.627198 0.628795 0.644088 0.657164 0.658789 0.664213 0.668769 0.682516 0.695468 0.705251 0.733331 0.734375 0.749108 0.756562 0.778990 0.795687 0.816243 0.816575 0.832725 0.849286 0.855901 0.899218 0.917416 0.922971 0.925986 0.936396 0.945753 0.947878 0.958952 0.960078 0.969879 0.979220 1.000439 1.005636 1.015210 1.039894 1.041990 1.042204 1.048450 1.072797 1.075564 1.092342 1.101793 1.142993 1.152685 1.159569 1.180558 1.197866 1.202199 1.210293 1.218565 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85919 0.97415 0.86271 1.33034 1.01246 1.03404 0.44536 0.37579 0.22554 1.15968 0.83037 0.87630 0.75865 0.94221 0.87733 1.11888 -0.03020 0.28248 0.26263 1.15916 0.83111 0.82511 0.74616 0.97066 1.15172 0.99521 0.10803 0.46760 0.18279 1.17421 0.81414 0.72022 0.69145 0.85887 0.91936 0.92279 0.18910 0.19476 0.20998 1.17439 0.81375 0.75342 0.42691 0.92555 0.83904 0.82026 -0.09740 -0.00916 0.04826 1.17434 0.81373 0.75291 0.46865 0.90893 0.86272 0.83982 -0.05928 -0.00057 0.05844 1.17439 0.81376 0.75425 0.42527 0.91928 0.84318 0.81897 -0.08552 -0.00090 0.05908 1.17436 0.81373 0.75387 0.45692 0.91095 0.85989 0.83758 -0.06173 0.01015 0.06505 1.17434 0.81394 0.74591 0.60001 0.92339 0.86506 0.83995 0.12357 0.25489 0.23799 1.17436 0.81401 0.74772 0.55929 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0.214111 -0.799310 0.245594 0.245228 0.264792 0.237551 0.240668 0.237779 0.239777 0.224928 0.225023 0.220273 0.229424 0.276271 0.309753 0.218729 0.311292 0.237990 0.270636 0.238171 0.00000 5.30976718e-01 -3.68630615e-01 1.14143110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3496 -0.9370 2.9012 3.3341 -114.6902 -143.1409 -140.2024 -4.5072 28.0900 -9.7991 17.9877 -10.4631 -7.5246 -4.5072 28.0900 -9.7991 83.9416 -0.0356 29.1379 -36.0773 -68.7520 249.4944 -9.7755 0.4749 4.4645 36.5815 -21567.5047 -578.5564 -793.3194 -565.2573 2010.8675 -180.1516 184.2590 141.6579 180.6969 -4261.0878 -4406.2489 -217.3858 -149.2360 33.0799 -90.8247 0 -1032.5272291 6.74E-9 5.178E-5 13.3733777,-7.779045,-5.5943327,-3.3509627,20.8842572,-7.2853697 C01[X(C22H18N2O1)] 0.5309767 -0.3686306 1.1414311 @ -0.000051391 0.000147851 -0.000006988 0.000049272 -0.000002648 -0.000022732 -0.000142728 0.000075514 0.000051825 -0.000004137 -0.000003265 -0.000016927 0.000032595 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-0.000007370 0.000017882 -0.000016283 -0.000009901 -0.000012276 0.000009452 -0.000000414 0.000017618 -0.000009949 -0.000018007 0.000017409 -0.000026379 -0.000000237 0.000011690 -0.000006212 0.000008032 -0.000003144 -0.000001290 -0.000009823 -0.000005048 -0.000002593 0.000004929 -0.000004878 0.000025277 0.000024760 0.000018168 -0.000003272 0.000000749 0.000009959 0.000029741 0.000003865 0.000004208 0.000013744 -0.000040349 -0.000020814 -0.000016708 308.24819999999977 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000225638 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28670.inp" -scrdir="/scratch/" chk=000225638-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 000225638 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 16 14 14 12 12 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 15.9949146 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 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 0 2 2 0 0 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 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| 0.000368 0.000054 0.035624 0.011587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.704264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.8243193853 286 672 286 86 86 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 43 43 43 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.802088 0.000000 2.349905 6.530874 0.000000 12.788795 5.069711 11.427642 0.000000 11.461417 3.712623 10.200696 1.524921 0.000000 11.807087 4.252095 10.752414 2.419665 1.430717 0.000000 13.811642 6.089499 12.586440 1.525221 2.386103 2.356801 0.000000 13.269578 5.697950 12.213848 2.420897 2.359315 1.472898 1.430021 0.000000 10.173676 2.426915 8.835603 2.644160 1.399812 2.461036 3.766150 3.688850 0.000000 10.914178 3.786162 10.037601 3.757633 2.463574 1.413493 3.745345 2.629493 2.854754 0.000000 15.204244 7.483656 13.962936 2.651416 3.772252 3.690480 1.405339 2.461704 5.129585 5.027427 0.000000 14.213829 6.847608 13.292746 3.761240 3.746688 2.626645 2.468068 1.413473 5.024310 3.332826 2.859570 0.000000 9.095684 1.418047 7.928602 3.908697 2.441447 2.835222 4.765328 4.287317 1.425995 2.470147 6.169528 5.431575 0.000000 9.533959 2.507622 8.630141 4.327825 2.819120 2.435670 4.741669 3.861234 2.466457 1.409062 6.111523 4.720518 1.430446 0.000000 16.033369 8.387613 14.914473 3.902399 4.755111 4.271455 2.433087 2.818994 6.153675 5.418443 1.418338 2.460552 7.007009 6.680195 0.000000 15.574028 8.111444 14.605287 4.329194 4.743024 3.859890 2.820146 2.434231 6.108259 4.724209 2.462646 1.414037 6.695073 6.093431 1.417656 0.000000 6.726427 1.313298 5.736700 6.192152 4.779669 5.097766 7.107279 6.562976 3.591106 4.358430 8.507784 7.591241 2.386258 2.975074 9.319768 8.916386 0.000000 5.367533 2.435776 4.268849 7.462116 6.112358 6.531243 8.477046 7.997448 4.827840 5.801053 9.873435 9.046053 3.749437 4.402278 10.737208 10.367181 1.467852 0.000000 4.280013 3.711333 3.764404 8.659580 7.270392 7.538345 9.586280 8.996245 6.058106 6.659729 10.982194 9.941806 4.888374 5.284694 11.766210 11.295981 2.503144 1.421235 0.000000 5.394709 2.914443 3.725839 7.738552 6.521805 7.160041 8.904669 8.600056 5.148801 6.610535 10.274985 9.750440 4.329932 5.242037 11.252949 11.016732 2.524240 1.424698 2.444366 0.000000 2.995056 5.150120 1.420773 10.099124 8.836151 9.351367 11.220121 10.815193 7.486951 8.626843 12.604031 11.883123 6.535631 7.220294 13.529638 13.199836 4.317414 2.849733 2.439292 2.456532 0.000000 2.920320 4.905057 2.500521 9.901634 8.550879 8.891784 10.897064 10.355557 7.281694 8.035497 12.292367 11.325486 6.177658 6.647170 13.117481 12.676261 3.806149 2.472110 1.407358 2.841721 1.421606 0.000000 4.398105 4.313510 2.431180 9.090473 7.908045 8.559910 10.287842 10.000288 6.526587 7.983062 11.650412 11.146562 5.729271 6.600659 12.646129 12.416516 3.803406 2.452178 2.810325 1.400497 1.426841 2.461028 0.000000 1.264187 7.671816 1.401515 12.626916 11.359192 11.828421 13.738617 13.295936 10.018074 11.029167 15.124364 14.319201 9.037074 9.624984 16.030047 15.656739 6.743877 5.298812 4.485257 4.991443 2.547298 3.083085 3.781068 0.000000 2.456132 8.979144 2.452822 13.867710 12.650028 13.188515 15.035184 14.652800 11.283855 12.434278 16.410414 15.711401 10.371476 11.025906 17.361339 17.035279 8.139105 6.675860 5.973052 6.172791 3.837857 4.583481 4.840616 1.528953 0.000000 13.067358 5.355905 11.545685 1.107755 2.193159 3.184864 2.194409 3.185793 3.009108 4.447835 3.022355 4.455672 4.334363 4.899806 4.330965 4.904583 6.583645 7.752542 9.037828 7.841023 10.265915 10.211116 9.150522 12.805117 13.974897 0.000000 12.864091 5.364525 11.517138 1.107783 2.192855 3.182374 2.193877 3.184211 3.018771 4.452962 3.022474 4.454013 4.332821 4.903466 4.330377 4.903250 6.429787 7.644434 8.809586 7.907665 10.211556 10.021527 9.222250 12.701711 13.927443 1.775625 0.000000 10.058932 2.607935 8.549718 2.961610 2.189405 3.467300 4.337633 4.547843 1.094841 3.949060 5.601922 5.933841 2.169973 3.448049 6.770445 6.906994 3.827435 4.831230 6.140650 4.887137 7.268374 7.242021 6.194270 9.790821 10.974231 3.071908 3.092736 0.000000 11.375804 4.677151 10.663079 4.605990 3.462603 2.187225 4.282183 2.950459 3.950383 1.095897 5.409470 3.169997 3.460934 2.174264 5.521444 4.576762 5.065259 6.474727 7.184216 7.385929 9.259280 8.561947 8.722232 11.578763 13.011852 5.311594 5.324757 5.044479 0.000000 15.714115 7.997851 14.371918 2.947595 4.325031 4.536724 2.180918 3.460734 5.581317 5.924729 1.096251 3.955791 6.766409 6.895629 2.185243 3.454906 9.083890 10.391887 11.552998 10.682839 13.045617 12.821885 12.028406 15.570382 16.808910 3.068603 3.069682 5.861341 6.404055 0.000000 13.977506 6.914897 13.198269 4.608905 4.282739 2.948037 3.466816 2.188850 5.406391 3.170520 3.955485 1.095928 5.533809 4.571661 3.453033 2.182066 7.509961 8.959765 9.744244 9.772438 11.786584 11.134894 11.149713 14.158482 15.581064 5.322659 5.320754 6.409473 2.655447 5.051691 0.000000 8.910988 2.756603 8.191295 5.422023 3.914548 3.429786 5.774157 4.784180 3.455622 2.172405 7.119623 5.465602 2.187063 1.096125 7.587486 6.871864 2.772051 4.077142 4.746241 5.075709 6.797394 6.098511 6.347784 9.091143 10.521806 5.972573 5.989900 4.344486 2.499750 7.943553 5.127550 0.000000 17.114292 9.456170 15.978256 4.818686 5.793866 5.365734 3.427321 3.914744 7.186393 6.508446 2.181438 3.448171 8.084758 7.775961 1.095802 2.178717 10.402165 11.814459 12.850121 12.307435 14.598211 14.198899 13.696745 17.102761 18.426067 5.144836 5.144475 7.745370 6.572774 2.514003 4.350965 8.678964 0.000000 16.350152 9.022130 15.467321 5.424035 5.777006 4.784951 3.915944 3.429869 7.118458 5.472719 3.450434 2.177258 7.605133 6.874526 2.177711 1.095882 9.759605 11.217410 12.084042 11.925478 14.056597 13.474587 13.322018 16.482591 17.882279 5.984658 5.983270 7.955842 5.136707 4.352877 2.510493 7.555750 2.499723 0.000000 6.930569 2.123898 6.298969 6.399702 4.940330 4.991584 7.129432 6.421362 3.963703 4.069602 8.514306 7.309053 2.664887 2.765683 9.197491 8.666076 1.111141 2.191545 2.671522 3.488500 4.891352 4.077496 4.643163 7.143501 8.609858 6.945125 6.634355 4.415524 4.608983 9.180007 7.108764 2.341806 10.283597 9.435504 0.000000 4.712769 4.021452 4.656886 8.733785 7.304766 7.395098 9.525236 8.818479 6.219301 6.408669 10.907748 9.654057 4.969313 5.109499 11.590200 11.022877 2.711056 2.178950 1.097393 3.439389 3.430450 2.162961 3.907717 5.165475 6.689663 9.228212 8.886911 6.459797 6.807887 11.548489 9.368451 4.458446 12.673786 11.748337 2.406592 0.000000 6.436575 2.583691 4.610166 7.015705 5.899429 6.674696 8.249613 8.067240 4.517519 6.297407 9.589333 9.281995 3.922282 5.010151 10.629019 10.490499 2.725026 2.168445 3.429021 1.094432 3.456802 3.935939 2.180226 5.941129 7.015082 7.004929 7.208949 4.127594 7.161146 9.934290 9.401143 5.042075 11.660910 11.438391 3.819184 4.333576 0.000000 2.204546 5.865646 2.744999 10.823667 9.450320 9.706729 11.764267 11.159404 8.222757 8.778586 13.157247 12.065294 7.072940 7.419095 13.931503 13.430198 4.687303 3.465065 2.185245 3.932507 2.175147 1.090868 3.446729 2.791446 4.312844 11.186216 10.928826 8.233885 9.220399 13.719512 11.810720 6.783894 15.015045 14.187667 4.768044 2.508231 5.026780 0.000000 4.899986 4.981043 2.638100 9.485368 8.405829 9.167258 10.753663 10.573937 7.016475 8.696837 12.083194 11.769775 6.374751 7.348890 13.140965 12.996740 4.688164 3.445877 3.908543 2.166393 2.188774 3.454560 1.098221 4.036083 4.786218 9.427739 9.607450 6.554148 9.485359 12.386612 11.838162 7.180383 14.168855 13.933151 5.612722 5.005934 2.514453 4.351401 0.000000 3.222579 6.835329 1.023395 11.589188 10.434387 11.083272 12.812115 12.528463 9.048052 10.456776 14.168324 13.659649 8.250539 9.059132 15.176705 14.941255 6.206438 4.761051 4.513272 3.929878 2.073979 3.378794 2.531995 2.064718 2.506091 11.614691 11.675145 8.662839 11.139978 14.517652 13.625860 8.700070 16.225232 15.836091 6.896274 5.487308 4.633564 3.749099 2.287787 0.000000 3.182247 9.157388 2.759858 14.042194 12.825931 13.362918 15.208796 14.825862 11.459956 12.605470 16.582975 15.882247 10.550157 11.199139 17.533022 17.205937 8.394612 6.937143 6.356715 6.311984 4.129199 5.014858 4.956179 2.189269 1.105917 14.079350 14.170021 11.148087 13.177254 16.980844 15.749777 10.687073 18.597242 18.051408 8.933096 7.133706 7.074533 4.862917 4.757654 2.559431 0.000000 2.563866 9.813219 3.370648 14.747122 13.497304 13.976055 15.878230 15.443806 12.148287 13.164831 17.260909 16.461645 11.183338 11.761708 18.176445 17.802633 8.890432 7.446739 6.592257 7.083398 4.670942 5.184928 5.799610 2.147930 1.099179 14.901214 14.799464 11.884202 13.690478 17.689349 16.284664 11.199061 19.247942 18.622608 9.261479 7.182387 7.979681 4.700334 5.835435 3.575137 1.791852 0.000000 3.180643 9.153878 2.759560 13.889128 12.748880 13.390922 15.123468 14.838460 11.364174 12.734647 16.475512 15.956793 10.561546 11.332555 17.488904 17.246324 8.395325 6.937385 6.356106 6.312664 4.128720 5.013832 4.956442 2.189316 1.105919 13.968660 13.876513 10.958413 13.382617 16.808591 15.896635 10.920846 18.536209 18.131913 8.932755 7.132503 7.075682 4.861080 4.758210 2.560104 1.790685 1.791859 0.000000 C22H18N2O 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:25,15,16,11,12,19,20,22,23,14,10,4,9,17,24,18,7,5,21,13,8,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:43O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s10s13;s11;s12s15;s2;s17;s18;s18;s3;s19s21;s20s21;s1s3;s24;s4;s4;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2941225 0.0530357 0.0513688 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= 17391 NPrTT= 89832 LenC2= 12396 LenP2D= 38887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1032.14215678075 -1032.26105645548 -0.118899674732 -1032.33518118753 -0.074124732047 -1031.82996052060 0.505220666929 -1032.48587090692 -0.655910386317 -1032.52349482122 -0.037623914310 -1032.52699010230 -0.003495281076 -1032.52710082382 -0.000110721524 -1032.52715453184 -0.000053708016 -1032.52715896527 -0.000004433427 -1032.52721991574 -0.000060950474 -1032.52721963344 0.000000282307 -1032.52722015980 -0.000000526369 -1032.52722022756 -0.000000067755 -1032.52722024613 -0.000000018570 -1032.52722024698 -0.000000000849 -1032.52722024701 -0.000000000030 -1032.52722024704 -0.000000000032 -1032.52722025 18 1.027300219540e+03 -5.948645444527e+03 2.114993685355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035137. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.31D+03 3.91D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.65D+02 3.00D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.26D+00 8.45D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.48D-04 2.68D-03. 100 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.33D-07 2.78D-05. 16 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.32D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.34D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 635 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 694.725 0.099 230.454 -0.867 -2.451 118.833 1129.734 -23.368 522.614 8.910 -12.954 201.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3972.600S Sat Dec 9 16:26:32 2017 -18.74919 -14.05488 -13.99773 -10.01938 -9.96664 -9.94387 -9.93682 -9.91928 -9.91791 -9.91527 -9.91417 -9.91264 -9.91176 -9.91099 -9.90976 -9.90916 -9.90841 -9.90745 -9.90707 -9.90562 -9.90453 -9.90432 -9.90409 -9.90401 -9.90078 -0.96253 -0.87507 -0.85427 -0.80535 -0.78302 -0.76191 -0.72498 -0.71033 -0.69264 -0.68653 -0.67439 -0.67102 -0.64331 -0.62371 -0.60255 -0.57912 -0.56446 -0.54986 -0.52966 -0.52494 -0.51801 -0.49969 -0.49383 -0.46461 -0.45451 -0.44280 -0.43625 -0.42590 -0.41761 -0.40961 -0.39943 -0.39854 -0.39457 -0.39060 -0.38609 -0.38048 -0.37840 -0.37115 -0.36603 -0.36387 -0.35789 -0.35508 -0.34682 -0.33598 -0.32751 -0.32290 -0.31780 -0.31107 -0.30909 -0.30202 -0.29257 -0.29070 -0.27456 -0.24679 -0.23601 -0.22613 -0.21781 -0.21464 -0.21382 -0.20285 -0.17802 -0.09318 -0.05402 -0.04558 -0.04346 -0.03500 -0.02571 0.00311 0.02252 0.03627 0.08204 0.08365 0.08607 0.09551 0.09747 0.10380 0.10881 0.10995 0.12298 0.12683 0.12921 0.13082 0.13353 0.13893 0.14540 0.14866 0.15666 0.16026 0.16674 0.16983 0.17016 0.18140 0.18332 0.18957 0.19497 0.20011 0.20914 0.21708 0.22087 0.22910 0.23091 0.23332 0.24168 0.24256 0.24670 0.25727 0.26088 0.26338 0.26585 0.27611 0.28303 0.28892 0.29136 0.29428 0.29860 0.30057 0.30196 0.30808 0.31197 0.32069 0.32451 0.33119 0.34042 0.34244 0.34342 0.34572 0.35214 0.35568 0.36004 0.36221 0.36661 0.37122 0.37290 0.37874 0.38626 0.38884 0.39009 0.39311 0.39463 0.39787 0.40291 0.40642 0.41342 0.41693 0.42545 0.43227 0.43375 0.43481 0.43496 0.44257 0.45119 0.45563 0.45820 0.47131 0.47538 0.49038 0.49527 0.50412 0.50864 0.51983 0.52114 0.52519 0.53409 0.53858 0.55941 0.56758 0.57120 0.58887 0.59503 0.60790 0.61590 0.62424 0.62719 0.62880 0.64409 0.65715 0.65879 0.66423 0.66877 0.68254 0.69548 0.70526 0.73334 0.73436 0.74912 0.75656 0.77899 0.79569 0.81625 0.81656 0.83271 0.84929 0.85593 0.89920 0.91741 0.92297 0.92598 0.93640 0.94575 0.94787 0.95896 0.96007 0.96988 0.97922 1.00047 1.00564 1.01522 1.03989 1.04199 1.04219 1.04845 1.07279 1.07553 1.09230 1.10180 1.14300 1.15264 1.15952 1.18058 1.19786 1.20221 1.21028 1.21856 1.23809 1.26572 1.28307 1.30619 1.36899 1.39136 1.40367 1.42055 1.45876 1.46375 1.47125 1.52966 1.66394 22.27241 22.32260 22.40001 22.45340 22.51974 22.53098 22.56929 22.57869 22.59245 22.59549 22.60073 22.62426 22.64809 22.67154 22.67423 22.70969 22.72457 22.73939 22.74186 22.77714 22.78979 22.82017 31.48013 31.56565 41.53185 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 41 42 43 O N N C C 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 -0.252045 -0.078394 -0.437513 -0.694919 0.305116 0.180251 0.278297 0.179236 -0.579102 -0.394074 -0.422392 -0.394801 0.250365 -0.360130 -0.237931 -0.235723 -0.400519 0.469861 -0.380563 -0.369684 0.487411 -0.360749 -0.440676 0.214062 -0.799341 0.245586 0.245225 0.264796 0.237535 0.240641 0.237787 0.239749 0.224936 0.225024 0.220278 0.229436 0.276312 0.309796 0.218744 0.311290 0.237995 0.270646 0.238182 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 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.252045 -0.078394 -0.126223 -0.204108 0.305116 0.180251 0.278297 0.179236 -0.314307 -0.156539 -0.181751 -0.157014 0.250365 -0.120381 -0.012995 -0.010699 -0.180241 0.469861 -0.151127 -0.093371 0.487411 -0.050953 -0.221932 0.214062 -0.052518 0.00000 5.16421552e-01 1.14433234e+00 -3.79777575e-01 6.94725026e+02 9.94387878e-02 2.30454278e+02 -8.67457779e-01 -2.45102868e+00 1.18832737e+02 -76.0868 -5.5365 -1.4001 -0.0012 0.0005 0.0015 0.4326 18.4067 25.1208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.0865 18.3832 25.0023 31.1134 53.9066 74.5668 87.2346 119.3684 130.7206 138.8219 142.0313 200.2445 219.9674 229.9888 242.4379 266.8050 326.4509 339.3285 343.2002 389.5879 416.6067 425.5681 435.1633 436.9745 451.6356 504.3363 517.1799 521.4413 535.4109 550.4527 582.8652 598.5549 603.1472 629.3309 642.0556 648.9769 664.8870 709.2695 726.4426 739.8266 745.9682 758.9740 777.6855 805.8378 821.0299 829.2463 841.8024 860.5319 862.4871 868.3983 892.6264 923.5607 930.1637 937.5194 950.8032 966.3683 969.7057 984.7507 985.1104 986.9299 994.1899 997.6952 1005.4516 1024.5393 1031.2062 1093.3892 1110.4332 1121.4777 1130.5486 1143.4360 1168.0309 1179.8918 1186.4857 1200.0721 1203.1508 1219.0783 1239.1830 1257.3320 1266.3828 1290.3320 1304.2564 1311.1053 1343.2863 1364.1081 1377.0175 1387.6048 1388.5486 1422.9340 1425.5245 1444.1308 1447.9763 1448.3324 1461.0550 1468.3424 1485.5760 1492.8670 1511.7775 1567.4347 1573.8662 1589.6216 1590.7238 1620.2541 1623.3350 1631.7721 1636.7475 2947.3951 2982.6522 2987.6406 3026.9540 3072.4432 3110.3918 3120.8735 3123.9886 3125.2852 3128.3812 3136.9698 3141.8957 3146.1403 3150.1887 3161.0103 3162.9145 3197.5763 3517.9907 1.0512 6.2253 4.6920 4.8247 5.3314 4.6505 5.0756 4.8470 5.2725 5.1042 4.6411 4.7719 3.9188 3.4417 2.4446 5.4985 4.3812 5.6100 4.1789 4.0949 2.9506 2.9136 5.3592 2.8742 5.0440 3.2829 4.1096 4.4907 2.9945 5.2850 2.9423 4.9097 3.4726 6.8193 6.3155 1.1857 5.6028 2.9479 5.2147 2.0989 2.4324 5.5768 2.1511 3.6182 4.7748 1.7715 1.3784 1.4857 3.0705 1.4490 1.5321 3.5617 5.8609 1.5170 1.4005 1.5340 1.7861 1.3351 1.6931 1.4666 4.3058 1.5111 2.5625 2.1205 1.6623 2.1672 1.7196 1.4426 1.1546 1.4632 1.1417 1.1715 1.6127 1.8315 2.6177 3.3573 1.9155 1.8838 1.9433 1.5752 1.7563 1.8747 2.5237 4.9154 1.2362 2.6446 3.3536 3.9607 1.1697 2.8195 2.2568 1.4171 2.8298 1.0469 3.6677 1.9955 3.1255 6.6782 5.4776 6.3881 5.9563 7.2866 5.8799 7.3884 5.3934 1.0859 1.0608 1.0385 1.0993 1.0983 1.0898 1.0854 1.0871 1.0907 1.0892 1.0979 1.0946 1.0954 1.0935 1.1003 1.0945 1.0945 1.0764 0.0036 0.0012 0.0017 0.0028 0.0091 0.0152 0.0228 0.0407 0.0531 0.0580 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