Gaussian 09 GINC-KIMIK2020 CBGUSER 000037355 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13535.inp" -scrdir="/scratch/" chk=000037355.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037355 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 20 21 3 6 8 4 12 5 22 23 7 24 25 9 13 10 15 10 17 11 26 27 16 28 29 14 30 14 31 32 18 33 19 34 35 36 19 37 38 39 40 41 42 43 44 1.4591 1.4636 1.4636 1.4048 1.4033 1.4781 1.5072 1.4021 1.5294 1.0976 1.0972 1.5185 1.0988 1.0985 1.4967 1.3946 1.4125 1.413 1.4871 1.3474 1.5333 1.0864 1.1004 1.4126 1.0983 1.0983 1.3949 1.087 1.3925 1.0871 1.0861 1.3931 1.0888 1.3944 1.0884 1.0867 1.0862 1.3861 1.0857 1.0859 1.0937 1.0956 1.0971 1.0957 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 11 11 20 3 3 6 2 2 4 3 3 3 5 5 22 4 4 4 7 7 24 2 2 9 5 5 10 2 2 10 6 6 6 11 11 26 7 7 8 1 1 1 9 9 28 3 3 14 6 6 14 12 12 13 7 7 18 10 10 19 8 8 35 15 15 19 16 16 18 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 6 8 8 4 12 12 5 22 23 22 23 23 7 24 25 24 25 25 9 13 13 10 15 15 10 17 17 11 26 27 26 27 27 8 16 16 9 28 29 28 29 29 14 30 30 14 31 31 13 32 32 18 33 33 19 34 34 35 36 36 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.5794 110.5876 110.3265 119.6947 119.4501 120.8544 120.1357 119.4076 120.4559 111.8546 109.3156 110.024 108.4215 111.285 105.7258 119.0606 106.3451 109.1932 107.3355 107.4942 106.7998 121.9501 120.3377 117.6983 126.1166 115.2823 118.5703 123.8433 116.5232 119.4586 111.9237 111.4485 108.5219 112.8614 108.3739 103.2185 123.1176 118.6813 118.1522 111.3841 110.9073 109.2564 110.318 108.3817 106.4311 120.5037 120.4665 119.0294 120.0155 120.971 119.0117 120.0398 119.9456 120.0141 121.7745 119.8898 118.3353 121.6091 120.717 117.671 122.4014 122.1264 115.4024 119.6074 120.1308 120.2594 119.7487 120.0458 120.2036 112.1769 112.4892 110.2304 109.3241 104.7455 107.4898 110.6202 112.1493 110.6057 108.3848 106.5112 108.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 6 6 8 8 3 3 8 8 3 3 6 6 2 2 2 12 12 12 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 2 2 2 13 13 13 2 2 9 9 5 5 15 15 5 5 10 10 2 2 17 17 2 2 10 10 6 6 6 26 26 26 27 27 27 7 7 8 8 3 3 30 30 6 6 31 31 7 7 33 33 10 10 34 34 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 9 28 29 9 28 29 39 40 41 39 40 41 42 43 44 42 43 44 4 12 4 12 9 13 9 13 10 17 10 17 5 22 23 5 22 23 14 30 14 30 7 24 25 7 24 25 7 24 25 10 15 10 15 10 15 11 26 27 11 26 27 14 31 14 31 8 16 8 16 18 33 18 33 7 16 7 16 35 36 35 36 1 28 29 1 28 29 1 28 29 19 34 19 34 13 32 13 32 12 32 12 32 19 37 19 37 18 38 18 38 16 38 16 38 -61.9132 61.3694 178.3825 175.5802 -61.1371 55.876 71.9505 -51.7955 -171.7443 -165.3906 70.8634 -49.0855 -176.9455 61.923 -59.1779 60.4004 -60.731 178.168 -179.3275 0.3567 0.3491 -179.9666 178.2753 -0.3372 -1.3967 179.9908 -60.105 115.0494 119.5678 -65.2778 68.1222 -171.7878 -56.1032 -111.5587 8.5312 124.2159 -0.1431 -179.9156 179.5402 -0.2324 -69.3571 169.4308 54.5318 170.031 48.8189 -66.08 54.1601 -67.052 178.0491 17.8925 -164.1643 138.605 -43.4519 -106.8222 71.1209 -88.6488 38.8015 151.8008 89.9988 -142.551 -29.5516 0.0993 179.5973 -178.5711 0.9269 -0.0453 177.3606 -177.9275 -0.5217 -178.4238 1.3328 -0.3157 179.4409 41.2239 -136.1949 -133.7963 48.7849 -0.1676 -176.99 175.2107 -1.6117 -178.9484 57.4335 -58.727 54.3629 -69.2552 174.5843 -59.311 177.0708 60.9103 1.0208 -178.3422 178.5566 -0.8064 -0.095 -179.8321 179.6808 -0.0563 0.1174 179.8544 -179.3904 0.3466 0.684 -179.8833 -179.0763 0.3563 -0.6657 179.8251 178.7159 -0.7933 -0.1913 179.3172 -179.6232 -0.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13561 LenP2D= 43423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.69D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00362 0.00617 0.00695 0.00851 0.00917 0.01164 0.01297 0.01456 0.01537 0.01606 0.01657 0.01858 0.01917 0.02030 0.02050 0.02064 0.02110 0.02138 0.02163 0.02175 0.02182 0.02197 0.02210 0.02235 0.02519 0.02810 0.02918 0.03459 0.03559 0.04355 0.04630 0.05159 0.05382 0.05481 0.05577 0.06410 0.07056 0.07097 0.07448 0.07518 0.09041 0.09176 0.09242 0.09488 0.10148 0.11991 0.12593 0.12870 0.15118 0.15766 0.15884 0.15997 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16023 0.16041 0.16072 0.16158 0.17743 0.19040 0.20587 0.21850 0.22000 0.22125 0.22429 0.22587 0.23514 0.23984 0.24043 0.24679 0.24936 0.25346 0.27472 0.28605 0.29319 0.29848 0.30798 0.32951 0.33056 0.33670 0.33802 0.33813 0.33898 0.33932 0.33960 0.33980 0.34016 0.34122 0.34149 0.34166 0.34318 0.34408 0.34770 0.34961 0.35008 0.35139 0.35164 0.35211 0.35264 0.35274 0.35303 0.35334 0.35682 0.36310 0.36635 0.38834 0.39260 0.40622 0.41456 0.43145 0.43441 0.45109 0.45543 0.45944 0.46445 0.46554 0.47312 0.48660 0.57086 RFO step: Lambda=-4.31385645D-08. 1 2 0.00106722 0.00000088 0.00000038 0.00000016 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 A77 A78 A79 A80 A81 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 D111 D112 D113 D114 2.80095 2.79010 2.79323 2.69285 2.69972 2.84772 2.86928 2.67130 2.92882 2.08950 2.09265 2.89554 2.09455 2.09743 2.87798 2.68276 2.70178 2.68559 2.84167 2.57840 2.93529 2.08294 2.08839 2.69542 2.11731 2.09137 2.66885 2.07249 2.66452 2.07286 2.07077 2.66217 2.07458 2.66030 2.07101 2.07030 2.07142 2.67172 2.07058 2.07040 2.08455 2.11990 2.08789 2.08859 2.11714 2.08743 1.97535 1.95334 1.94501 2.09664 2.05138 2.13510 2.07483 2.09394 2.11398 1.95245 1.91432 1.92876 1.88931 1.90727 1.86945 2.05436 1.89263 1.88740 1.87806 1.89283 1.84822 2.14583 2.06841 2.06720 2.18946 2.02665 2.06681 2.07517 2.10236 2.10554 1.93738 1.93587 1.92436 1.91071 1.87749 1.87610 2.16610 2.07143 2.04560 1.96992 1.95115 1.87985 1.90534 1.88889 1.86453 2.09995 2.08426 2.09897 2.12033 2.07150 2.09136 2.08686 2.09921 2.09712 2.13520 2.06556 2.08238 2.12977 2.06347 2.08967 2.11621 2.12242 2.04383 2.08119 2.09813 2.10387 2.08196 2.09710 2.10405 1.92864 1.97020 1.91137 1.88533 1.87993 1.88570 1.91394 1.98010 1.91463 1.88290 1.88504 1.88464 -1.22562 0.93042 2.97356 2.84213 -1.28502 0.75812 1.03226 -1.08112 3.10043 -3.03110 1.13870 -0.96293 -3.05635 1.12038 -0.98881 0.99512 -1.11134 3.06265 -3.08760 0.02257 0.06666 -3.10636 3.05743 -0.01961 -0.09745 3.10869 -1.18132 1.97631 1.97324 -1.15232 1.23190 -2.95465 -0.89745 -1.87789 0.21874 2.27594 -0.00787 3.12808 3.10158 -0.04565 -1.19455 2.95309 0.95650 2.97744 0.84189 -1.15470 0.94708 -1.18847 3.09813 0.20453 -2.91179 2.34751 -0.76881 -1.94377 1.22309 -1.46010 0.66821 2.74430 1.61698 -2.53789 -0.46180 0.00223 -3.13860 -3.07776 0.06460 0.03761 -3.11627 -3.12978 -0.00047 3.11842 -0.01230 0.00023 -3.13049 0.81180 -2.31768 -2.34586 0.80785 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0.00014 -0.00003 -0.00003 0.00002 -0.00013 0.00002 0.00003 -0.00001 -0.00002 -0.00012 0.00001 0.00011 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00008 0.00011 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00084 -0.00086 -0.00080 -0.00083 -0.00085 -0.00080 -0.00009 0.00000 -0.00002 0.00002 0.00010 0.00008 0.00015 0.00013 0.00015 0.00016 0.00014 0.00016 0.00013 0.00012 0.00018 0.00017 -0.00033 -0.00014 -0.00038 -0.00019 0.00006 0.00004 0.00010 0.00009 -0.00014 -0.00012 -0.00016 -0.00013 -0.00011 -0.00015 0.00000 0.00011 -0.00001 0.00010 -0.00021 -0.00017 -0.00016 -0.00022 -0.00018 -0.00017 -0.00020 -0.00016 -0.00015 0.00031 -0.00012 0.00027 -0.00015 0.00027 -0.00016 0.00122 0.00132 0.00131 0.00104 0.00114 0.00112 0.00004 -0.00005 0.00021 0.00013 -0.00006 -0.00012 0.00037 0.00031 0.00012 0.00018 -0.00027 -0.00021 -0.00018 -0.00013 -0.00017 -0.00011 0.00007 -0.00013 0.00005 -0.00015 0.00005 0.00009 0.00010 -0.00002 0.00002 0.00003 0.00002 0.00006 0.00007 -0.00015 -0.00009 -0.00020 -0.00014 -0.00011 0.00004 -0.00022 -0.00007 0.00009 -0.00006 0.00018 0.00003 0.00005 0.00009 -0.00001 0.00002 -0.00007 0.00007 -0.00014 0.00001 0.00012 -0.00002 0.00008 -0.00006 0.00022 0.00007 0.00015 -0.00005 0.00003 -0.00003 -0.00002 0.00001 -0.00007 0.00000 0.00002 -0.00005 -0.00001 0.00003 0.00004 -0.00005 0.00001 -0.00003 0.00005 -0.00004 -0.00013 0.00003 -0.00006 0.00001 -0.00007 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00009 0.00009 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00018 -0.00003 -0.00008 -0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00005 0.00003 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00001 0.00011 -0.00002 -0.00009 0.00010 0.00001 -0.00016 -0.00010 0.00010 0.00006 0.00004 -0.00004 0.00000 -0.00020 -0.00005 0.00001 0.00003 0.00022 0.00001 0.00000 -0.00011 0.00011 0.00005 -0.00005 0.00000 -0.00003 0.00009 -0.00006 0.00002 -0.00005 0.00003 0.00003 -0.00009 0.00006 -0.00003 -0.00005 0.00009 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00007 -0.00003 0.00000 0.00017 0.00000 -0.00006 -0.00001 -0.00014 0.00008 0.00014 0.00000 -0.00085 -0.00099 -0.00100 -0.00077 -0.00092 -0.00093 0.00074 0.00082 0.00089 0.00074 0.00082 0.00089 0.00055 0.00050 0.00060 0.00064 0.00059 0.00069 -0.00007 0.00005 0.00040 0.00052 -0.00038 -0.00017 -0.00088 -0.00066 -0.00001 0.00002 0.00047 0.00051 -0.00037 -0.00033 -0.00040 -0.00050 -0.00045 -0.00053 0.00012 0.00014 0.00025 0.00026 -0.00018 -0.00020 -0.00014 -0.00023 -0.00025 -0.00019 -0.00018 -0.00021 -0.00014 0.00040 0.00009 0.00038 0.00007 0.00032 0.00002 0.00210 0.00205 0.00202 0.00189 0.00183 0.00181 0.00011 0.00004 0.00032 0.00025 -0.00019 -0.00014 0.00012 0.00018 0.00011 0.00017 -0.00018 -0.00012 -0.00015 -0.00020 -0.00018 -0.00024 0.00007 -0.00002 0.00010 0.00001 -0.00025 -0.00007 -0.00022 -0.00026 -0.00008 -0.00022 -0.00033 -0.00015 -0.00029 -0.00007 0.00000 -0.00002 0.00005 -0.00018 -0.00007 -0.00019 -0.00009 0.00006 -0.00005 0.00013 0.00003 0.00006 0.00011 0.00000 0.00005 -0.00005 0.00006 -0.00012 -0.00001 0.00005 -0.00005 0.00000 -0.00011 2.80117 2.79017 2.79338 2.69280 2.69975 2.84770 2.86926 2.67131 2.92874 2.08950 2.09267 2.89549 2.09454 2.09746 2.87802 2.68271 2.70179 2.68556 2.84172 2.57837 2.93516 2.08297 2.08832 2.69543 2.11724 2.09134 2.66880 2.07249 2.66450 2.07286 2.07075 2.66215 2.07458 2.66026 2.07101 2.07029 2.07140 2.67169 2.07057 2.07040 2.08454 2.11989 2.08785 2.08857 2.11712 2.08739 1.97527 1.95343 1.94496 2.09662 2.05141 2.13508 2.07483 2.09396 2.11396 1.95263 1.91429 1.92868 1.88927 1.90724 1.86944 2.05438 1.89259 1.88745 1.87809 1.89282 1.84816 2.14585 2.06839 2.06719 2.18941 2.02670 2.06681 2.07528 2.10234 2.10545 1.93749 1.93588 1.92420 1.91061 1.87758 1.87616 2.16614 2.07139 2.04560 1.96973 1.95110 1.87986 1.90536 1.88911 1.86454 2.09995 2.08415 2.09907 2.12038 2.07145 2.09136 2.08683 2.09930 2.09706 2.13521 2.06551 2.08241 2.12980 2.06338 2.08973 2.11618 2.12237 2.04391 2.08117 2.09815 2.10387 2.08196 2.09709 2.10406 1.92859 1.97013 1.91134 1.88533 1.88010 1.88570 1.91388 1.98009 1.91449 1.88298 1.88518 1.88465 -1.22646 0.92943 2.97256 2.84136 -1.28594 0.75719 1.03300 -1.08030 3.10133 -3.03037 1.13952 -0.96204 -3.05580 1.12088 -0.98821 0.99576 -1.11075 3.06334 -3.08767 0.02262 0.06706 -3.10584 3.05705 -0.01978 -0.09833 3.10803 -1.18133 1.97634 1.97371 -1.15181 1.23153 -2.95498 -0.89785 -1.87839 0.21829 2.27542 -0.00775 3.12822 3.10183 -0.04539 -1.19473 2.95288 0.95636 2.97721 0.84164 -1.15488 0.94690 -1.18868 3.09799 0.20493 -2.91170 2.34789 -0.76874 -1.94345 1.22311 -1.45800 0.67025 2.74633 1.61887 -2.53606 -0.45999 0.00235 -3.13856 -3.07744 0.06484 0.03742 -3.11640 -3.12966 -0.00030 3.11852 -0.01213 0.00006 -3.13060 0.81165 -2.31788 -2.34604 0.80761 0.00174 -3.09772 -3.12350 0.06023 -3.05011 1.05209 -0.97130 1.09015 -1.09083 -3.11422 -0.94348 -3.12446 1.13533 0.00391 -3.11263 3.13412 0.01758 -0.00963 3.13269 3.13764 -0.00323 0.01237 -3.12995 -3.12992 0.01095 -0.00330 3.13983 3.12725 -0.01280 -0.00718 -3.13608 3.10899 -0.01991 0.00673 3.13559 -3.13641 -0.00755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.004586 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.329004e-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 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 20 21 3 6 8 4 12 5 22 23 7 24 25 9 13 10 15 10 17 11 26 27 16 28 29 14 30 14 31 32 18 33 19 34 35 36 19 37 38 39 40 41 42 43 44 1.4822 1.4765 1.4781 1.425 1.4286 1.507 1.5184 1.4136 1.5499 1.1057 1.1074 1.5323 1.1084 1.1099 1.523 1.4197 1.4297 1.4212 1.5037 1.3644 1.5533 1.1022 1.1051 1.4264 1.1204 1.1067 1.4123 1.0967 1.41 1.0969 1.0958 1.4088 1.0978 1.4078 1.0959 1.0956 1.0962 1.4138 1.0957 1.0956 1.1031 1.1218 1.1049 1.1052 1.1203 1.1046 -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 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 A77 A78 A79 A80 A81 11 11 20 3 3 6 2 2 4 3 3 3 5 5 22 4 4 4 7 7 24 2 2 9 5 5 10 2 2 10 6 6 6 11 11 26 7 7 8 1 1 1 9 9 28 3 3 14 6 6 14 12 12 13 7 7 18 10 10 19 8 8 35 15 15 19 16 16 18 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 6 8 8 4 12 12 5 22 23 22 23 23 7 24 25 24 25 25 9 13 13 10 15 15 10 17 17 11 26 27 26 27 27 8 16 16 9 28 29 28 29 29 14 30 30 14 31 31 13 32 32 18 33 33 19 34 34 35 36 36 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.1793 111.9184 111.4411 120.1286 117.5353 122.3319 118.879 119.9737 121.1223 111.8672 109.6826 110.5097 108.2496 109.2784 107.1117 117.7064 108.4398 108.1401 107.6048 108.451 105.8951 122.9468 118.5111 118.4419 125.4469 116.1185 118.4193 118.8985 120.4563 120.6388 111.0038 110.9171 110.2578 109.4756 107.572 107.4928 124.1083 118.6841 117.2041 112.8683 111.7925 107.7075 109.1677 108.2253 106.8296 120.3182 119.4191 120.2619 121.4861 118.688 119.8259 119.568 120.2759 120.1561 122.3377 118.3479 119.3115 122.0271 118.2282 119.7293 121.25 121.6055 117.1027 119.2431 120.2139 120.5429 119.2875 120.1552 120.5533 110.5032 112.8843 109.5134 108.0212 107.7121 108.0426 109.6606 113.4512 109.7 107.8821 108.0047 107.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 6 6 8 8 3 3 8 8 3 3 6 6 2 2 2 12 12 12 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 2 2 2 13 13 13 2 2 9 9 5 5 15 15 5 5 10 10 2 2 17 17 2 2 10 10 6 6 6 26 26 26 27 27 27 7 7 8 8 3 3 30 30 6 6 31 31 7 7 33 33 10 10 34 34 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 9 28 29 9 28 29 39 40 41 39 40 41 42 43 44 42 43 44 4 12 4 12 9 13 9 13 10 17 10 17 5 22 23 5 22 23 14 30 14 30 7 24 25 7 24 25 7 24 25 10 15 10 15 10 15 11 26 27 11 26 27 14 31 14 31 8 16 8 16 18 33 18 33 7 16 7 16 35 36 35 36 1 28 29 1 28 29 1 28 29 19 34 19 34 13 32 13 32 12 32 12 32 19 37 19 37 18 38 18 38 16 38 16 -70.2226 53.3092 170.3725 162.8423 -73.626 43.4374 59.1441 -61.9437 177.6418 -173.6695 65.2428 -55.1718 -175.1157 64.193 -56.6548 57.0163 -63.6751 175.4772 -176.9064 1.2931 3.8191 -177.9814 175.1779 -1.1236 -5.5834 178.1151 -67.6844 113.2343 113.0582 -66.0231 70.5829 -169.289 -51.4199 -107.5952 12.5329 130.402 -0.451 179.226 177.7074 -2.6157 -68.4425 169.1993 54.8035 170.5948 48.2367 -66.1592 54.2637 -68.0945 177.5096 11.7188 -166.8332 134.5023 -44.0497 -111.3699 70.0781 -83.6576 38.2854 157.2371 92.6463 -145.4107 -26.459 0.1278 -179.8285 -176.3427 3.701 2.155 -178.5488 -179.3233 -0.0271 178.6721 -0.7048 0.0134 -179.3636 46.5125 -132.7933 -134.4079 46.2863 0.0959 -177.4849 -178.9693 3.4499 -174.7442 60.2842 -55.639 62.476 -62.4957 -178.4188 -54.0385 -179.0101 65.0667 0.2282 -178.3403 179.5729 1.0045 -0.5415 179.4942 179.7843 -0.18 0.7056 -179.33 -179.3386 0.6258 -0.1926 179.8927 179.1786 -0.7362 -0.4086 -179.6877 178.1389 -1.1402 0.3827 179.6588 -179.7028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649866 0.000000 5.945252 1.404758 0.000000 7.042909 2.524077 1.507208 0.000000 7.057035 3.153413 2.515331 1.529393 0.000000 3.798911 1.403347 2.428142 3.810961 4.434854 0.000000 6.274480 3.197012 3.226033 2.626970 1.518491 4.417990 0.000000 4.608124 1.478116 2.489971 2.888248 3.120127 2.506365 2.549903 0.000000 2.472132 2.536190 3.815620 5.059855 5.497273 1.496654 5.105633 2.953574 0.000000 5.151440 2.616203 3.240002 3.123866 2.613370 3.688112 1.412550 1.487072 4.058002 0.000000 1.459084 3.356691 4.571647 5.721649 5.777254 2.510910 5.177372 3.575665 1.533311 4.194683 0.000000 6.455864 2.423496 1.402068 2.525813 3.536234 2.788401 4.462451 3.774226 4.284006 4.568104 5.042651 0.000000 4.570403 2.427173 2.803678 4.310856 5.077371 1.394558 5.381851 3.784986 2.474886 4.892987 3.306339 2.414451 0.000000 5.873497 2.799965 2.428376 3.809944 4.712209 2.413855 5.400434 4.278058 3.764406 5.250838 4.526008 1.394905 1.392505 0.000000 7.030553 4.556831 4.575497 3.861731 2.476875 5.690821 1.412957 3.820280 6.243691 2.429145 6.061430 5.724420 6.643220 6.658053 0.000000 4.921746 3.758545 4.592142 4.528777 3.871868 4.555155 2.430255 2.487800 4.486695 1.412624 4.316532 5.881435 5.850164 6.414031 2.766272 0.000000 4.761340 2.404006 3.445923 3.800332 4.249674 3.086667 3.637666 1.347444 3.141981 2.449051 4.034791 4.647998 4.388874 5.028856 4.804768 2.988865 0.000000 6.870128 5.291590 5.609199 5.061087 3.788295 6.282982 2.451577 4.307593 6.527551 2.822639 6.151789 6.811970 7.370973 7.602461 1.393108 2.404957 5.093392 0.000000 5.877896 4.966320 5.615105 5.330408 4.333856 5.799205 2.821976 3.786458 5.757335 2.450482 5.362094 6.877645 7.024829 7.495394 2.402073 1.394450 4.341459 1.386078 0.000000 1.463567 4.853528 6.240651 7.146621 7.146271 4.288485 6.171185 4.394583 2.913399 4.878250 2.402542 6.995462 5.337216 6.613704 6.877462 4.390413 4.218194 6.545377 5.365252 0.000000 1.463580 5.680647 6.881977 7.912648 7.691775 4.911760 6.827236 5.608018 3.772469 5.843663 2.402672 7.355669 5.568111 6.781002 7.349449 5.432432 5.935427 7.039815 6.103930 2.402553 0.000000 7.984487 3.416644 2.137977 1.097646 2.145890 4.563663 3.521542 3.963904 5.923665 4.193119 6.618049 2.592075 4.786959 3.983491 4.592769 5.589273 4.814465 5.888618 6.305082 8.170579 8.841259 0.000000 7.262473 2.800077 2.146665 1.097244 2.182046 4.133299 2.884727 2.787472 5.232477 3.134249 6.052575 3.263662 4.803002 4.455714 4.114412 4.460118 3.348837 5.186824 5.327919 7.161283 8.241796 1.749751 0.000000 8.100760 4.169981 3.424443 2.119474 1.098770 5.489207 2.123065 4.014863 6.554222 3.372260 6.851306 4.348935 6.100641 5.622979 2.604999 4.499223 5.003998 3.964240 4.738608 8.112727 8.712500 2.350857 2.513997 0.000000 7.050950 3.431737 2.712812 2.156501 1.098533 4.502636 2.124969 3.699152 5.615658 3.206441 5.710554 3.395815 4.938808 4.475540 2.806578 4.375214 4.960217 4.103115 4.740223 7.345449 7.545201 2.508126 3.079067 1.764030 0.000000 2.729528 2.741366 4.109734 5.156351 5.613655 2.146975 5.063730 2.675616 1.086445 3.839535 2.196767 4.816023 3.315436 4.502301 6.193312 4.120871 2.425164 6.366663 5.460081 2.584144 4.122671 6.095297 5.106867 6.602997 5.927118 0.000000 2.703111 3.376181 4.521215 5.865587 6.450352 2.120658 6.165785 3.950308 1.100399 5.137065 2.150725 4.734600 2.567873 3.942156 7.330561 5.558999 3.962274 7.626768 6.834377 3.287318 4.033602 6.638662 6.023991 7.505504 6.534544 1.714056 0.000000 2.116364 3.143141 4.304109 5.244296 5.049924 2.750853 4.295375 3.101096 2.174137 3.370273 1.098321 4.974432 3.722340 4.736905 5.055530 3.407074 3.784628 5.091293 4.349030 2.679242 2.677533 6.191108 5.606565 6.091405 4.981635 2.606358 3.068294 0.000000 2.095758 3.736110 4.733797 5.988612 6.046496 2.730879 5.640315 4.280454 2.149284 4.865794 1.098303 4.923259 3.066255 4.217354 6.504527 5.126245 4.905195 6.707827 6.077802 3.353860 2.610566 6.770158 6.479874 7.138295 5.790926 3.076369 2.464938 1.759263 0.000000 7.516125 3.413811 2.166338 2.741252 3.746898 3.875320 4.941022 4.653708 5.370555 5.295082 6.089299 1.087047 3.392609 2.144540 6.106752 6.659172 5.535283 7.314131 7.550911 8.067629 8.364778 2.349973 3.533304 4.347249 3.523890 5.889213 5.794775 5.972200 5.910896 0.000000 4.431601 3.418199 3.890621 5.397752 6.127352 2.164909 6.358464 4.668789 2.678699 5.785253 3.373128 3.392903 1.087086 2.142229 7.575957 6.608602 5.147478 8.216272 7.785242 5.370186 5.385702 5.849771 5.872927 7.163485 5.931402 3.614650 2.355452 4.043659 2.937802 4.278027 0.000000 6.612584 3.886021 3.410907 4.678113 5.582607 3.398284 6.381225 5.364106 4.626364 6.310727 5.318676 2.153541 2.152110 1.086058 7.594222 7.472189 6.089576 8.576633 8.521517 7.470320 7.451983 4.658559 5.359607 6.429435 5.237791 5.426893 4.624145 5.615438 4.847438 2.464557 2.463016 0.000000 7.970513 5.265633 5.026178 4.135578 2.639292 6.427227 2.171434 4.713648 7.120860 3.419705 6.934527 6.039142 7.239350 7.071003 1.088771 3.854786 5.744648 2.136817 3.378223 7.906451 8.231692 4.640156 4.492232 2.411934 2.781174 7.147142 8.188542 5.936518 7.268669 6.242250 8.195589 7.926836 0.000000 4.298825 3.994447 5.064175 5.217093 4.780923 4.539132 3.425400 2.696510 4.133036 2.179636 3.967485 6.313102 5.899799 6.665097 3.853987 1.088397 2.793942 3.375306 2.130429 3.525839 4.890434 6.308499 5.060605 5.471366 5.283288 3.599759 5.131201 3.210767 4.918805 7.191026 6.538351 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4.076010 0.000000 6.533962 2.457967 1.413590 2.553896 3.545883 2.848473 4.446615 3.814772 4.368512 4.560085 5.087118 0.000000 4.647032 2.447977 2.821681 4.339177 5.089248 1.419654 5.340682 3.851463 2.528694 4.868339 3.379767 2.438841 0.000000 5.952520 2.838506 2.451201 3.849455 4.727374 2.468699 5.375178 4.343955 3.841288 5.243185 4.597544 1.412292 1.410001 0.000000 6.862669 4.548557 4.585364 3.899551 2.506935 5.645870 1.421153 3.863040 6.183563 2.449037 5.827643 5.707854 6.575091 6.615756 0.000000 4.858913 3.733856 4.592314 4.518203 3.907001 4.511481 2.456874 2.501371 4.434442 1.426355 4.151481 5.883100 5.818359 6.408490 2.790700 0.000000 5.054943 2.493392 3.509537 3.793988 4.306588 3.234769 3.705317 1.364433 3.364475 2.492827 4.198681 4.743191 4.543482 5.166931 4.867836 3.009703 0.000000 6.660905 5.284524 5.628253 5.102223 3.834322 6.229305 2.479137 4.356803 6.443252 2.855934 5.887426 6.807846 7.303185 7.568023 1.408760 2.434746 5.156482 0.000000 5.700669 4.950767 5.631090 5.353681 4.387128 5.742626 2.859810 3.819318 5.667582 2.479122 5.119752 6.883389 6.971485 7.478029 2.435048 1.407769 4.377497 1.413814 0.000000 1.476457 5.113655 6.502971 7.387388 7.339969 4.509850 6.283955 4.730559 3.112670 5.042723 2.469735 7.253667 5.561151 6.855694 6.874964 4.454701 4.692922 6.465990 5.285661 0.000000 1.478114 5.779316 6.949184 7.972262 7.721551 4.959004 6.812761 5.850238 3.825707 5.933617 2.453032 7.383202 5.573855 6.780768 7.237981 5.525718 6.306342 6.918037 6.068521 2.441363 0.000000 8.056037 3.441651 2.158456 1.105715 2.167487 4.627758 3.543752 3.935711 6.010313 4.180561 6.625220 2.638257 4.839566 4.045838 4.649810 5.590962 4.793768 5.949386 6.345597 8.429119 8.910598 0.000000 7.292621 2.783945 2.170234 1.107383 2.182125 4.164294 2.860467 2.659293 5.281063 3.038725 5.992029 3.334797 4.851115 4.534645 4.121104 4.367087 3.245991 5.180788 5.280294 7.382225 8.294405 1.780297 0.000000 8.102986 4.221011 3.476072 2.171946 1.108390 5.548816 2.145610 4.042227 6.622230 3.386691 6.783879 4.391974 6.138536 5.669750 2.649939 4.522689 5.038358 4.013197 4.785436 8.299401 8.734956 2.405245 2.552098 0.000000 7.065974 3.483982 2.727829 2.169132 1.109914 4.547712 2.157824 3.795117 5.678569 3.273763 5.674747 3.365908 4.930835 4.452410 2.849058 4.469635 5.066842 4.178894 4.845138 7.541379 7.568056 2.518929 3.085508 1.770394 0.000000 2.804866 2.795407 4.191839 5.228331 5.682165 2.175543 5.068708 2.761629 1.102243 3.829924 2.183872 4.915641 3.384695 4.598086 6.153990 4.047721 2.643156 6.294408 5.361108 2.823506 4.230315 6.184020 5.155684 6.682285 6.006624 0.000000 2.711322 3.464205 4.630243 5.976288 6.527759 2.169385 6.166751 4.086989 1.105128 5.147956 2.161134 4.852680 2.642210 4.043273 7.271311 5.513790 4.233810 7.534020 6.737695 3.435723 3.980953 6.774062 6.143736 7.603975 6.596453 1.780040 0.000000 2.164566 3.120476 4.297273 5.170925 4.952113 2.781371 4.080979 3.086805 2.193380 3.171468 1.120434 5.024399 3.821061 4.835002 4.773601 3.152056 3.829438 4.772681 4.035828 2.717370 2.856654 6.160466 5.459871 5.976098 4.958022 2.534186 3.089314 0.000000 2.102277 3.683145 4.669945 5.876264 5.864791 2.723752 5.361082 4.283165 2.170894 4.661215 1.106708 4.899194 3.119316 4.244984 6.135482 4.896677 5.034728 6.321633 5.750674 3.396331 2.551856 6.698052 6.354393 6.954264 5.619090 3.083452 2.503555 1.788350 0.000000 7.597718 3.448573 2.173483 2.759146 3.740530 3.945175 4.921837 4.679956 5.465016 5.283912 6.140081 1.096717 3.435748 2.181396 6.093451 6.661919 5.604913 7.316061 7.563146 8.328384 8.389114 2.385406 3.606637 4.375183 3.468756 5.996634 5.928039 6.025603 5.893440 0.000000 4.489589 3.438749 3.918573 5.435893 6.142835 2.171104 6.310755 4.737368 2.699002 5.755651 3.457658 3.433333 1.096908 2.174812 7.490773 6.562869 5.308172 8.123494 7.707633 5.546632 5.348687 5.917769 5.929163 7.204856 5.928065 3.656076 2.377285 4.165794 3.048670 4.343496 0.000000 6.691914 3.934253 3.444939 4.732466 5.605206 3.458028 6.362696 5.439511 4.705542 6.312948 5.408155 2.180789 2.177443 1.095804 7.555294 7.475924 6.235599 8.544766 8.510372 7.703580 7.427851 4.738917 5.461540 6.485607 5.213728 5.528162 4.721843 5.742876 4.906456 2.517453 2.506076 0.000000 7.789820 5.256188 5.027803 4.172942 2.648867 6.380791 2.169447 4.753657 7.060931 3.438548 6.698971 6.006258 7.158430 7.010460 1.097821 3.888485 5.805268 2.168890 3.428254 7.897843 8.084343 4.698992 4.516389 2.446833 2.781401 7.114778 8.126287 5.671606 6.882840 6.210301 8.098182 7.866426 0.000000 4.291368 3.928244 5.025087 5.163907 4.796312 4.461132 3.442186 2.658374 4.054610 2.171237 3.835151 6.283198 5.846102 6.634258 3.886349 1.095929 2.751078 3.428815 2.170956 3.630429 5.092580 6.264549 4.914553 5.476073 5.365867 3.474446 5.060045 2.995595 4.753550 7.162255 6.473483 7.705444 4.984164 0.000000 5.208758 2.720867 3.712702 4.225335 5.028331 3.147448 4.645343 2.147757 3.248318 3.501381 4.411919 4.740136 4.314773 4.990810 5.885382 4.059654 1.095556 6.234110 5.445470 4.901435 6.579667 5.108093 3.669102 5.784882 5.733691 2.485227 3.887685 4.313462 5.217450 5.620882 4.980499 5.993331 6.784273 3.686764 0.000000 5.534639 3.505260 4.444866 4.464763 4.773507 4.274982 3.957534 2.151938 4.223153 2.729919 4.869399 5.746574 5.616752 6.241893 4.902123 2.834874 1.096150 4.969512 4.071462 4.904580 6.730325 5.462941 3.777318 5.350817 5.634729 3.374370 5.092200 4.382869 5.793485 6.555308 6.358031 7.316902 5.878391 2.463554 1.869763 0.000000 7.460068 6.353349 6.640073 6.048414 4.683367 7.270450 3.465894 5.452427 7.450388 3.951564 6.778848 7.770777 8.306306 8.541042 2.176862 3.433258 6.226320 1.095704 2.184929 7.247944 7.557918 6.818199 6.153341 4.703217 4.927936 7.319390 8.528614 5.658587 7.162677 8.218978 9.104818 9.484777 2.497650 4.341900 7.309899 5.974325 0.000000 5.863234 5.851657 6.643374 6.425456 5.482518 6.512418 3.955353 4.676607 6.219156 3.466953 5.549625 7.887226 7.777281 8.395700 3.433760 2.175265 5.049693 2.184962 1.095611 5.262712 6.109754 7.429763 6.304021 5.854660 5.917613 5.839764 7.237060 4.514002 6.238638 8.608182 8.430438 9.426657 4.340465 2.501693 6.080847 4.604099 2.527585 0.000000 2.130177 4.756630 6.180421 7.064744 7.214056 4.183789 6.237939 4.319541 2.777325 4.895312 2.732044 6.970259 5.304862 6.603788 6.990716 4.440439 4.017425 6.687172 5.473802 1.103094 3.400178 8.097936 6.935176 8.161325 7.535349 2.167034 3.064885 3.041190 3.762807 8.053800 5.338782 7.482156 8.040179 3.521972 4.063075 4.234993 7.557793 5.541875 0.000000 2.174060 5.107571 6.451795 7.139798 6.896030 4.790542 5.684919 4.479379 3.601449 4.478057 2.798310 7.350745 5.964681 7.147446 6.103126 3.650602 4.522950 5.539869 4.311546 1.121802 2.790582 8.217105 7.111039 7.782445 7.139798 3.242475 4.186417 2.574485 3.740397 8.385125 6.121556 8.065435 7.139581 2.842050 4.969352 4.566959 6.261623 4.188428 1.800254 0.000000 2.119066 6.199584 7.592054 8.490468 8.430780 5.524567 7.338804 5.811642 4.067947 6.098512 3.417054 8.302775 6.492506 7.827058 7.853663 5.400785 5.680212 7.334847 6.111803 1.104864 2.651981 9.531637 8.466688 9.379560 8.620340 3.781878 4.187783 3.746498 4.209805 9.383441 6.354728 8.623376 8.877083 4.526797 5.827076 5.806855 8.039921 5.932513 1.783010 1.801924 0.000000 2.122650 6.749308 7.970165 8.997749 8.766281 5.885715 7.799343 6.743320 4.621605 6.851086 3.406112 8.409869 6.494197 7.754596 8.182784 6.313291 7.052832 7.748330 6.808127 2.669287 1.105232 9.953912 9.262109 9.768589 8.649890 4.901264 4.626615 3.855147 3.573985 9.432275 6.173050 8.372075 9.055282 5.760788 7.271101 7.394397 8.336718 6.705111 3.655254 3.125779 2.399612 0.000000 2.181297 5.857188 6.968664 7.823862 7.363643 5.277333 6.339421 5.767871 4.305967 5.566178 2.802401 7.518131 6.002246 7.095456 6.567135 5.017386 6.331238 6.124213 5.333797 2.786036 1.120344 8.782266 8.161191 8.312764 7.197947 4.637419 4.700540 2.757153 2.938208 8.479369 5.948062 7.803782 7.386241 4.704918 6.781860 6.654259 6.664328 5.306257 3.816478 2.669932 3.086270 1.799204 0.000000 2.122685 5.902574 6.939210 8.059076 7.839702 4.960101 7.102931 6.233131 4.014888 6.367102 2.679230 7.169793 5.300504 6.438399 7.567322 6.159263 6.826400 7.401631 6.711040 3.395977 1.104619 8.913282 8.506391 8.879996 7.545281 4.662500 4.035258 3.225269 2.300937 8.129241 4.953225 6.953612 8.321957 5.854321 7.044924 7.379815 8.039594 6.865107 4.230755 3.808201 3.649171 1.787861 1.799852 0.000000 0.3457063 0.2867717 0.1858912 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= 249 249 249 250 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13535 LenP2D= 43232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.12D-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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.125701913591 -829.259946174630 -0.134244261039 -829.477925401923 -0.217979227293 -829.474063515008 0.003861886916 -829.484619675180 -0.010556160172 -829.485537836593 -0.000918161413 -829.485566427548 -0.000028590955 -829.485570679907 -0.000004252359 -829.485660042018 -0.000089362111 -829.485660651586 -0.000000609568 -829.485660532441 0.000000119145 -829.485660818027 -0.000000285586 -829.485660831380 -0.000000013352 -829.485660831669 -0.000000000289 -829.485660831864 -0.000000000195 -829.485660831882 -0.000000000018 -829.485660832 16 8.262422068908e+02 -5.209777728798e+03 1.912061381378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41653987e-01 1.87321478e-01 1.90558895e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 1 1 1 1 -0.008120537 0.003324807 -0.002699853 0.007531413 0.002071992 0.010365464 0.008107027 -0.007955690 0.000342479 -0.005943410 -0.003154366 0.000295461 0.005879937 0.001216892 -0.005004490 -0.010387678 0.008780219 -0.004930331 0.005377880 -0.002667087 0.007195459 0.008466211 -0.002508170 -0.008546626 -0.013661115 -0.006040443 -0.002170585 -0.008437746 -0.004158887 0.004825902 -0.004467273 -0.009688585 -0.004296190 0.004951550 -0.004637464 0.001372494 -0.003775593 -0.008174886 0.004643483 -0.003571437 -0.010118843 0.006203677 0.002299561 -0.003454848 0.000333363 -0.003606909 0.004542875 -0.004750587 -0.001760495 0.007753679 -0.018005445 0.013029844 0.002542053 0.009480434 -0.008639713 0.011001652 -0.007213881 -0.013776513 0.006043487 -0.007948943 -0.010049159 -0.001187505 0.002030758 0.002274356 -0.004576239 0.002141289 0.002120116 0.004802721 -0.005955152 0.006835361 0.000980533 0.002806118 -0.001026852 -0.003613295 0.005876837 0.006142541 0.008531084 -0.002649207 -0.006103843 -0.000764226 0.003656112 0.014652625 0.004551471 0.001890702 -0.002683714 -0.002517840 0.004437701 0.005732791 -0.003925584 0.000391232 -0.006434124 0.002090259 -0.000648758 -0.002389146 -0.005910714 0.002819963 0.004110446 -0.004586296 0.001989237 -0.005575279 -0.002435870 -0.002991643 -0.004638441 -0.003831117 -0.001260481 0.003675115 0.005624836 -0.003346212 0.004630763 0.004125467 0.003328923 -0.001646347 0.006521609 -0.000786854 0.002295537 -0.005526326 -0.003582516 0.014809630 0.004464247 0.000526755 -0.003943730 0.004801901 0.002263586 -0.003336682 0.004480721 -0.002735357 0.011575912 0.007858176 0.005913451 -0.000522880 -0.004676401 0.004392230 0.018005445 0.006021183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.501063544394 -829.501081097633 -0.000017553239 -829.501080626882 0.000000470751 -829.501081242493 -0.000000615611 -829.501081265988 -0.000000023495 -829.501081268344 -0.000000002356 -829.501081269127 -0.000000000784 -829.501081269117 0.000000000010 -829.501081269145 -0.000000000027 -829.501081269 9 8.250266759229e+02 -5.172759211282e+03 1.894312056322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 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 -13.982339 -9.918225 -9.916266 -9.915992 -9.910013 -9.909349 -9.907896 -9.907264 -9.904642 -9.903861 -9.903731 -9.903101 -9.902484 -9.902414 -9.901245 -9.899577 -9.897376 -9.897151 -9.895433 -9.891721 -9.886494 -0.827937 -0.792499 -0.773488 -0.726113 -0.724546 -0.698524 -0.677328 -0.663219 -0.641737 -0.634177 -0.629319 -0.584337 -0.580042 -0.559470 -0.532914 -0.527137 -0.512833 -0.501626 -0.486432 -0.451958 -0.437211 -0.428476 -0.420330 -0.411082 -0.407780 -0.404408 -0.397658 -0.391514 -0.386015 -0.376778 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3.165840 3.083713 2.923889 3.471539 57.410801 57.406959 57.390140 57.405159 57.404152 57.410278 57.401509 57.401631 57.411751 57.405928 57.404553 57.387544 57.400707 57.398142 57.387768 57.401250 57.402317 57.386299 57.384588 57.394287 80.071988 8.250266759229D+02 PT4329.300S Fri May 5 18:37:07 2017 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 44 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 H H H H H -0.032480 -0.020492 0.405938 -0.632153 -0.560994 0.412118 0.275350 0.312163 -0.610063 0.169917 -0.415151 -0.494406 -0.471369 -0.238382 -0.387735 -0.420565 -0.793440 -0.254749 -0.261422 -0.654470 -0.640580 0.216770 0.232995 0.220145 0.245085 0.247959 0.225295 0.209600 0.239237 0.243219 0.250869 0.228188 0.239079 0.249827 0.245970 0.244485 0.233177 0.233479 0.238663 0.197574 0.221135 0.227213 0.193255 0.229748 0.00000 -9.90935 -9.90790 -9.90726 -9.90464 -9.90386 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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 -13.98234 -9.91823 -9.91627 -9.91599 -9.91001 -9.90935 -9.90790 -9.90726 -9.90464 -9.90386 -9.90373 -9.90310 -9.90248 -9.90241 -9.90124 -9.89958 -9.89738 -9.89715 -9.89543 -9.89172 -9.88649 -0.82794 -0.79250 -0.77349 -0.72611 -0.72455 -0.69852 -0.67733 -0.66322 -0.64174 -0.63418 -0.62932 -0.58434 -0.58004 -0.55947 -0.53291 -0.52714 -0.51283 -0.50163 -0.48643 -0.45196 -0.43721 -0.42848 -0.42033 -0.41108 -0.40778 -0.40441 -0.39766 -0.39151 -0.38601 -0.37678 -0.37329 -0.35889 -0.35661 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 44 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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|44 H 1S|2S 1.15940 0.83093 0.83320 0.72952 1.13213 0.96415 0.91144 0.32265 0.13090 0.05722 1.17434 0.81362 0.74629 0.53142 0.91405 0.87115 0.81785 -0.04194 -0.01387 0.18495 1.17440 0.81380 0.75418 0.41358 0.90051 0.88714 0.79382 -0.13462 -0.11793 0.12487 1.17423 0.81412 0.71651 0.71948 0.86878 0.90407 0.91109 0.12147 0.20346 0.19102 1.17427 0.81414 0.72300 0.66103 0.91127 0.85595 0.90321 0.20019 0.12004 0.18699 1.17441 0.81380 0.75226 0.43943 0.89972 0.88398 0.79014 -0.21325 -0.06819 0.13370 1.17442 0.81379 0.75394 0.45011 0.85210 0.90316 0.81356 -0.04644 -0.04801 0.05046 1.17439 0.81379 0.75049 0.49922 0.81142 0.85151 0.91770 0.05015 -0.07233 -0.07150 1.17423 0.81406 0.71864 0.72056 0.90943 0.87404 0.90065 0.17811 0.15240 0.16149 1.17437 0.81370 0.74860 0.50908 0.85063 0.91102 0.83174 0.00542 -0.08980 0.09072 1.17438 0.81412 0.73234 0.64195 0.86928 0.84238 0.90315 0.17504 0.08415 0.14378 1.17438 0.81402 0.74990 0.56391 0.92085 0.89514 0.80124 0.13797 0.17878 0.23336 1.17438 0.81401 0.75061 0.56271 0.93143 0.88599 0.79881 0.22050 0.08788 0.22165 1.17441 0.81413 0.75382 0.52840 0.91525 0.89894 0.79335 0.00141 0.14009 0.22126 1.17438 0.81400 0.75057 0.55391 0.86754 0.92036 0.82798 0.21268 0.02773 0.22252 1.17440 0.81394 0.75339 0.55348 0.87455 0.90946 0.82505 0.21143 0.04763 0.23867 1.17440 0.81405 0.74849 0.65738 0.83381 0.87222 0.91437 0.30282 0.30421 0.14192 1.17441 0.81413 0.75422 0.53796 0.85638 0.92585 0.82342 0.13550 0.05834 0.17346 1.17440 0.81413 0.75271 0.53392 0.85244 0.93713 0.82098 0.08217 0.15281 0.13945 1.17429 0.81433 0.73340 0.69429 0.92650 0.88439 0.86398 0.21347 0.17247 0.14512 1.17431 0.81432 0.73461 0.68201 0.92862 0.90549 0.83658 0.21429 0.19800 0.12984 0.51487 0.27145 0.51001 0.25907 0.51275 0.26795 0.51015 0.25242 0.51547 0.25117 0.51217 0.26781 0.51176 0.27396 0.51643 0.25774 0.51680 0.24528 0.51658 0.24307 0.51652 0.26036 0.51674 0.25023 0.51600 0.23726 0.51298 0.24813 0.51285 0.24871 0.51631 0.25605 0.51624 0.25479 0.51546 0.25390 0.50808 0.30680 0.51335 0.26663 0.51341 0.26648 0.50873 0.30230 0.51393 0.25976 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 44 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 H H H H H -0.071547 0.002136 0.390255 -0.624235 -0.550095 0.394011 0.282914 0.275165 -0.603615 0.154508 -0.380565 -0.469567 -0.447953 -0.241047 -0.371669 -0.401992 -0.763673 -0.253671 -0.260138 -0.622243 -0.618070 0.213674 0.230920 0.219304 0.237434 0.233361 0.220021 0.214283 0.225838 0.237914 0.240350 0.223119 0.233032 0.246739 0.238884 0.238433 0.227644 0.228976 0.230640 0.185127 0.220020 0.220106 0.188963 0.226310 0.00000 4.13120550e-01 2.03601849e-01 2.45636016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0500 0.5175 0.6243 1.3267 -123.3333 -116.4067 -124.5175 -2.8507 2.4752 -3.0754 -1.9142 5.0125 -3.0983 -2.8507 2.4752 -3.0754 65.9122 -3.2326 -5.6392 10.0175 -13.6026 29.5698 2.9840 -1.3161 18.7624 7.5958 -4266.8231 -3350.0426 -869.5432 133.5902 64.8538 130.8835 -77.7435 24.2803 -4.2082 -1177.3583 -812.9080 -749.9255 29.0580 12.2178 43.1852 0 -829.5010813 4.633E-9 1.598E-5 -1.4231249,3.7266485,-2.3035236,-2.1193964,1.8402684,-2.2864732 C01 [X(C20H23N1)] 0.4131206 0.2036018 0.245636 @ -0.000035656 -0.000005897 -0.000035510 0.000011127 0.000010592 0.000033604 0.000002897 0.000001590 -0.000003872 0.000000773 0.000004051 0.000017756 -0.000009516 0.000011178 -0.000008490 -0.000015525 -0.000032316 -0.000009850 0.000037022 -0.000003015 0.000001912 -0.000007627 -0.000009184 -0.000035270 -0.000028032 0.000024043 -0.000000342 -0.000009795 -0.000006428 0.000003407 0.000063600 -0.000054689 0.000016127 -0.000025078 -0.000006701 0.000006025 0.000018029 -0.000011394 -0.000015565 0.000013984 0.000006558 -0.000005818 -0.000018796 0.000017300 0.000002220 0.000021286 0.000028354 0.000015003 0.000011341 -0.000000977 -0.000002999 -0.000010778 -0.000003502 0.000003090 0.000001277 -0.000014500 -0.000000371 -0.000009717 0.000023797 -0.000039640 -0.000032601 0.000040780 0.000037898 0.000001209 0.000007040 0.000006936 0.000000052 0.000001070 0.000006581 -0.000006817 -0.000001867 0.000015295 -0.000001895 0.000002242 0.000013043 0.000011806 -0.000005923 -0.000001371 0.000019846 0.000001154 0.000015856 -0.000022564 -0.000004687 -0.000013041 0.000006023 0.000014537 -0.000009927 0.000007430 0.000012389 0.000004867 0.000000319 0.000001660 -0.000005618 -0.000005267 0.000007664 -0.000004461 -0.000005931 0.000000169 0.000005261 -0.000001766 -0.000010426 -0.000002753 0.000004405 -0.000003022 0.000015770 0.000005960 -0.000003602 0.000017415 -0.000006202 0.000000362 -0.000000662 -0.000001921 -0.000003024 0.000003285 0.000003279 -0.000004908 0.000006510 0.000001221 -0.000007671 -0.000005427 0.000013341 -0.000003023 0.000005543 0.000002140 -0.000007630 -0.000017817 -0.000012331 -0.000008476 -0.000012272 0.000009448 -0.000003670 -0.000022328 254.22069999999985 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000037355 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27752.inp" -scrdir="/scratch/" chk=000037355-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 000037355 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000230 0.000056 0.096656 0.026094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.9193834506 256 596 256 75 75 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 44 44 44 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 0 254.22069999999985 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730470 0.000000 6.020050 1.424994 0.000000 7.091699 2.534944 1.518358 0.000000 7.064282 3.190961 2.541742 1.549863 0.000000 3.861371 1.428628 2.472910 3.852678 4.476052 0.000000 6.203589 3.193083 3.227621 2.637828 1.532251 4.397834 0.000000 4.771285 1.506950 2.507382 2.856346 3.161939 2.571904 2.591633 0.000000 2.529627 2.593646 3.889131 5.125210 5.553171 1.522964 5.092839 3.065384 0.000000 5.142016 2.592751 3.229951 3.099751 2.633036 3.663538 1.429722 1.503748 4.050580 0.000000 1.482198 3.364011 4.584614 5.694842 5.713550 2.535337 5.019544 3.634509 1.553289 4.076010 0.000000 6.533961 2.457967 1.413591 2.553897 3.545883 2.848472 4.446615 3.814772 4.368511 4.560084 5.087117 0.000000 4.647032 2.447977 2.821681 4.339177 5.089247 1.419654 5.340681 3.851463 2.528694 4.868339 3.379768 2.438840 0.000000 5.952520 2.838506 2.451201 3.849455 4.727374 2.468699 5.375178 4.343956 3.841288 5.243185 4.597545 1.412292 1.410002 0.000000 6.862669 4.548556 4.585364 3.899551 2.506934 5.645870 1.421153 3.863040 6.183563 2.449037 5.827643 5.707853 6.575091 6.615756 0.000000 4.858913 3.733857 4.592314 4.518204 3.907001 4.511482 2.456874 2.501371 4.434443 1.426355 4.151481 5.883101 5.818360 6.408490 2.790700 0.000000 5.054944 2.493392 3.509537 3.793988 4.306587 3.234770 3.705317 1.364432 3.364476 2.492827 4.198682 4.743191 4.543482 5.166931 4.867836 3.009703 0.000000 6.660905 5.284524 5.628253 5.102223 3.834322 6.229305 2.479137 4.356804 6.443252 2.855934 5.887426 6.807846 7.303186 7.568023 1.408760 2.434747 5.156482 0.000000 5.700669 4.950767 5.631090 5.353682 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2.717370 2.856654 6.160466 5.459871 5.976098 4.958022 2.534186 3.089314 0.000000 2.102278 3.683144 4.669945 5.876265 5.864790 2.723752 5.361082 4.283165 2.170894 4.661214 1.106708 4.899193 3.119316 4.244984 6.135481 4.896677 5.034728 6.321633 5.750674 3.396331 2.551857 6.698052 6.354393 6.954264 5.619090 3.083453 2.503555 1.788350 0.000000 7.597718 3.448574 2.173483 2.759146 3.740530 3.945174 4.921837 4.679956 5.465017 5.283912 6.140081 1.096717 3.435747 2.181395 6.093450 6.661920 5.604913 7.316062 7.563146 8.328384 8.389114 2.385407 3.606638 4.375183 3.468756 5.996634 5.928039 6.025603 5.893439 0.000000 4.489589 3.438748 3.918573 5.435894 6.142835 2.171104 6.310755 4.737368 2.699001 5.755651 3.457658 3.433332 1.096909 2.174813 7.490773 6.562869 5.308173 8.123494 7.707633 5.546631 5.348687 5.917769 5.929163 7.204856 5.928065 3.656076 2.377285 4.165794 3.048670 4.343496 0.000000 6.691914 3.934253 3.444939 4.732466 5.605206 3.458028 6.362695 5.439511 4.705542 6.312948 5.408155 2.180789 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7.102931 6.233130 4.014888 6.367102 2.679229 7.169792 5.300504 6.438399 7.567321 6.159262 6.826400 7.401631 6.711040 3.395978 1.104620 8.913281 8.506391 8.879995 7.545280 4.662501 4.035257 3.225269 2.300937 8.129240 4.953224 6.953612 8.321956 5.854322 7.044924 7.379815 8.039594 6.865107 4.230755 3.808201 3.649172 1.787862 1.799852 0.000000 C20H23N 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 0 254.22069999999985 AuxInfo=1/0/N:17,20,21,18,19,14,15,12,13,16,5,4,9,11,8,7,3,6,10,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s6;s7s8;s1s9;s3;s6;s12s13;s7;s10;s8;s15;s16s18;s1;s1;s4;s4;s5;s5;s9;s9;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457063 0.2867717 0.1858912 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= 14878 NPrTT= 75201 LenC2= 13535 LenP2D= 43232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.12D-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= 248 248 248 248 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.171410113788 -829.294593102872 -0.123182989083 -829.491387545200 -0.196794442328 -829.484795902748 0.006591642452 -829.500208926404 -0.015413023656 -829.501136849631 -0.000927923227 -829.501163667326 -0.000026817695 -829.501166492312 -0.000002824986 -829.501037177820 0.000129314492 -829.501037454653 -0.000000276833 -829.501037643365 -0.000000188712 -829.501037953497 -0.000000310132 -829.501037964172 -0.000000010675 -829.501037965683 -0.000000001511 -829.501037965917 -0.000000000235 -829.501037965895 0.000000000022 -829.501037965909 -0.000000000014 -829.501037966 17 8.250269038834e+02 -5.172759548498e+03 1.894312223199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589845. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.14D+02 9.44D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 9.89D+01 2.01D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.78D-01 3.92D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.47D-05 5.33D-04. 71 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.60D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.61D-12 7.30D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.06D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.709 3.979 251.128 -23.161 -5.840 169.818 412.029 9.989 439.176 -74.563 -22.097 335.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5067.100S Sun May 7 02:13:19 2017 -13.98234 -9.91823 -9.91625 -9.91598 -9.91002 -9.90936 -9.90789 -9.90726 -9.90463 -9.90386 -9.90373 -9.90309 -9.90248 -9.90240 -9.90124 -9.89957 -9.89737 -9.89716 -9.89544 -9.89173 -9.88650 -0.82794 -0.79250 -0.77349 -0.72611 -0.72455 -0.69852 -0.67733 -0.66322 -0.64174 -0.63418 -0.62932 -0.58434 -0.58004 -0.55947 -0.53291 -0.52713 -0.51283 -0.50163 -0.48643 -0.45196 -0.43721 -0.42848 -0.42033 -0.41108 -0.40778 -0.40441 -0.39766 -0.39151 -0.38601 -0.37678 -0.37328 -0.35889 -0.35661 -0.34611 -0.34287 -0.33875 -0.33689 -0.32867 -0.32179 -0.31741 -0.31516 -0.31338 -0.30184 -0.29290 -0.29105 -0.28813 -0.28370 -0.27602 -0.25059 -0.21826 -0.20974 -0.20854 -0.20172 -0.15381 -0.05925 -0.03825 -0.02863 -0.02783 -0.00372 0.07328 0.08838 0.09063 0.09612 0.09886 0.10532 0.10900 0.11197 0.11716 0.12218 0.12578 0.13110 0.13874 0.14166 0.14295 0.14683 0.15044 0.15289 0.15756 0.15973 0.16293 0.16828 0.16947 0.17585 0.18209 0.19003 0.19279 0.19559 0.19929 0.20271 0.20829 0.21700 0.22524 0.22700 0.23047 0.23313 0.24328 0.25048 0.25711 0.25939 0.26791 0.27146 0.28223 0.29150 0.29717 0.29804 0.30228 0.30787 0.31579 0.32052 0.32928 0.33594 0.34372 0.34542 0.35051 0.35187 0.35715 0.36146 0.37090 0.37556 0.37762 0.38095 0.38214 0.38520 0.38979 0.39584 0.40063 0.40396 0.40831 0.41077 0.41807 0.42801 0.43241 0.43829 0.44285 0.44714 0.45698 0.46339 0.47123 0.47964 0.49144 0.49462 0.50272 0.51194 0.52674 0.53794 0.54619 0.55478 0.55966 0.57217 0.57960 0.59432 0.60337 0.61858 0.62544 0.63399 0.64206 0.64424 0.66278 0.66854 0.68287 0.69225 0.71787 0.73863 0.75268 0.77570 0.79184 0.80860 0.82425 0.84122 0.86774 0.87480 0.90305 0.91299 0.92124 0.93070 0.93517 0.94966 0.96569 0.97154 0.98490 1.00120 1.01725 1.02364 1.03873 1.04753 1.05573 1.06144 1.09082 1.09870 1.11720 1.13072 1.13253 1.14264 1.14649 1.15027 1.16878 1.18803 1.20828 1.21935 1.22790 1.23186 1.23908 1.25725 1.27446 1.30781 1.31698 1.33958 1.35022 1.35814 1.40347 1.45274 1.50030 1.50931 1.54090 22.31137 22.44075 22.53614 22.53883 22.57798 22.59730 22.60510 22.60600 22.61546 22.62110 22.64131 22.67479 22.68540 22.69338 22.70530 22.72863 22.73964 22.74775 22.79848 22.83112 31.53673 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 44 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 H H H H H -0.071647 0.002375 0.390296 -0.624157 -0.550259 0.393671 0.283082 0.274780 -0.603523 0.154811 -0.380627 -0.469483 -0.447910 -0.241010 -0.371757 -0.402183 -0.763625 -0.253644 -0.260192 -0.622171 -0.617973 0.213670 0.230886 0.219312 0.237428 0.233356 0.220049 0.214316 0.225866 0.237914 0.240347 0.223106 0.233076 0.246761 0.238892 0.238443 0.227639 0.228994 0.230629 0.185118 0.220008 0.220097 0.188949 0.226290 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 N C C C C C C C C C C C C C C C C C C C C -0.071647 0.002375 0.390296 -0.179601 -0.093519 0.393671 0.283082 0.274780 -0.150118 0.154811 0.059555 -0.231569 -0.207563 -0.017904 -0.138681 -0.155423 -0.286291 -0.026004 -0.031198 0.013585 0.017363 0.00000 3.03168251e-01 -3.43007862e-01 -2.50857612e-01 2.30708997e+02 3.97878274e+00 2.51128204e+02 -2.31610189e+01 -5.84023832e+00 1.69817904e+02 -12.1573 -6.5848 -0.0006 -0.0006 -0.0005 2.7034 31.2484 32.9962 41.8692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1752 32.6656 41.7782 50.0080 92.9240 107.4425 114.2271 145.8731 176.0677 204.2998 223.6228 233.5974 237.0460 248.6985 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