Gaussian 09 GINC-KIMIK2064 CBGUSER 000201145 EM64L-G09RevD.01 4-Nov-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 258.20939999999985 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5283.inp" -scrdir="/scratch/" chk=000201145.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201145 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 16 14 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 15.9949146 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 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 0 2 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 3 6 7 4 24 25 5 22 23 10 11 26 8 27 28 9 29 30 31 32 33 34 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4427 1.4425 1.5003 1.5004 1.5008 1.5384 1.1102 1.1139 1.5424 1.1076 1.1091 1.5175 1.5176 1.1246 1.5366 1.111 1.1113 1.5371 1.1109 1.1111 1.1035 1.1043 1.1044 1.1036 1.4033 1.403 1.4054 1.4019 1.3978 1.0877 1.3964 1.0885 1.3969 1.089 1.3984 1.0888 1.3979 1.0886 1.3989 1.0888 1.3988 1.0888 1.3974 1.0888 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 8 3 3 6 2 2 2 4 4 24 3 3 3 5 5 22 4 4 4 10 10 11 2 2 2 8 8 27 2 2 2 9 9 29 1 1 1 6 6 31 1 1 1 7 7 33 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 6 7 7 4 24 25 24 25 25 5 22 23 22 23 23 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 112.2311 111.1551 110.7122 109.6598 108.5627 113.2074 108.9453 110.6504 108.944 106.4355 111.4601 110.3137 108.9814 109.4345 110.8282 105.6652 111.1498 112.6298 106.9711 109.8641 108.6949 107.3456 108.6216 108.3285 112.9623 109.8694 109.7559 107.2652 108.5628 113.0331 108.3125 109.7726 109.6604 107.4529 110.5352 102.4123 108.9315 112.3186 111.7512 110.47 110.6547 108.9267 102.4169 111.6807 112.2738 110.4758 119.519 121.0569 119.4226 118.5212 122.2566 119.2197 120.1888 120.2365 119.5745 120.3467 120.0189 119.6325 120.194 119.9236 119.8811 120.2571 120.3935 119.3494 120.2279 119.8112 119.9608 120.2092 119.8511 119.9397 120.2526 119.8085 119.9388 120.3237 119.7188 119.9574 119.714 120.1663 120.1195 119.6423 120.1446 120.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 24 24 24 25 25 25 3 3 3 22 22 22 23 23 23 4 4 11 11 26 26 4 4 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 31 32 7 33 34 4 24 25 4 24 25 8 27 28 8 27 28 9 29 30 9 29 30 5 22 23 5 22 23 5 22 23 10 11 26 10 11 26 10 11 26 12 14 12 14 12 14 13 15 13 15 13 15 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 -58.4626 -178.3087 64.6873 58.4277 -64.7088 178.2803 -80.3688 42.9127 161.1191 157.4911 -79.2275 38.979 177.9811 58.677 -60.0032 -59.2701 -178.5742 62.7456 -177.8556 60.1025 -58.8443 59.1335 -62.9084 178.1448 -178.2143 59.9999 -55.5825 56.9804 -64.8053 179.6123 -59.7013 178.5129 62.9305 65.3959 -170.8249 -53.1192 -172.3105 -48.5313 69.1744 -56.1698 67.6094 -174.6849 -111.4933 68.0574 123.1661 -57.2832 5.9785 -174.4708 149.6432 -30.9432 -85.8682 93.5454 32.1588 -148.4276 58.1148 171.811 -63.3828 176.4491 -69.8547 54.9515 -65.8334 47.8628 172.669 -57.9476 63.579 -171.6962 66.0607 -172.4128 -47.688 -176.1077 -54.5812 70.1436 179.4669 -0.7221 -0.0912 179.7198 -179.4474 0.9816 0.1037 -179.4673 179.7628 0.2523 0.331 -179.1795 -179.8335 0.1252 -0.4238 179.5349 -0.0177 179.8876 -179.8299 0.0754 -0.0138 -179.9261 179.4986 -0.4137 -0.0076 -179.903 179.5636 -0.3318 0.201 -179.882 -179.7581 0.1588 0.1142 179.9647 -179.7909 0.0596 -0.2128 179.9184 179.6994 -0.1694 -0.1016 -179.9522 179.7936 -0.0569 0.1196 179.9884 -179.7972 0.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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= 12993 LenP2D= 40935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.28D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00140 0.00334 0.00364 0.00532 0.00591 0.00744 0.01109 0.01429 0.01470 0.01684 0.02033 0.02053 0.02080 0.02082 0.02085 0.02092 0.02106 0.02108 0.02111 0.02114 0.02115 0.02117 0.02119 0.02119 0.02122 0.02124 0.03063 0.03564 0.04199 0.04388 0.04480 0.04757 0.05031 0.05165 0.05199 0.05439 0.05483 0.05609 0.06216 0.06357 0.06538 0.08292 0.08522 0.08629 0.08895 0.09177 0.09234 0.10839 0.11612 0.11855 0.12212 0.12738 0.13123 0.15415 0.15790 0.15913 0.15974 0.15999 0.16000 0.16000 0.16001 0.16005 0.16008 0.16025 0.16066 0.18299 0.18975 0.20053 0.21837 0.21974 0.21998 0.22002 0.22046 0.22447 0.22891 0.23669 0.23846 0.24605 0.26446 0.27190 0.27581 0.28688 0.28845 0.29398 0.30993 0.31152 0.31921 0.32074 0.32315 0.32360 0.32475 0.32492 0.32531 0.32558 0.32844 0.33186 0.33259 0.33296 0.33316 0.33645 0.33857 0.34935 0.34950 0.34952 0.34967 0.34983 0.35023 0.35093 0.35096 0.35214 0.35503 0.38152 0.39476 0.41554 0.41631 0.41726 0.42538 0.45249 0.45349 0.45626 0.45792 0.45901 0.45977 0.46114 0.47956 RFO step: Lambda=-2.04442706D-09. 1 2 0.00017160 0.00000002 0.00000002 0.00000001 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 A82 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 D115 D116 D117 D118 D119 D120 2.78243 2.78358 2.80434 2.80820 2.80994 2.91405 2.12182 2.08983 2.94005 2.09215 2.09035 2.90748 2.90655 2.09866 2.90522 2.08864 2.11752 2.90496 2.11658 2.09095 2.08381 2.10063 2.10043 2.08375 2.67863 2.68179 2.68396 2.67948 2.67268 2.07416 2.66609 2.07388 2.66771 2.07217 2.67344 2.06974 2.67036 2.07134 2.67438 2.07125 2.67469 2.07138 2.66857 2.07156 2.07079 2.07071 1.90999 1.97386 1.96159 1.91594 1.96282 1.94520 1.88031 1.91206 1.89869 1.86114 1.96710 1.92196 1.88194 1.88929 1.93107 1.87025 1.94295 1.97595 1.86457 1.94179 1.86447 1.86719 1.92205 1.91434 1.93894 1.90112 1.90410 1.88249 1.91961 1.94845 1.90007 1.90033 1.90991 1.88490 1.94250 1.84078 1.91402 1.94095 1.90951 1.91510 1.94026 1.91382 1.84165 1.90981 1.94181 1.91550 2.10601 2.10885 2.06812 2.07485 2.14680 2.06140 2.11106 2.08328 2.08884 2.11585 2.07989 2.08743 2.10760 2.08513 2.09030 2.11002 2.09801 2.07513 2.09533 2.09237 2.09549 2.09594 2.09219 2.09505 2.09928 2.09114 2.09274 2.10084 2.08864 2.09370 2.08496 2.09924 2.09897 2.08231 2.10026 2.10062 -1.00723 -3.11408 1.10810 1.01146 -1.10267 3.11865 -1.31079 0.84423 2.88022 2.79086 -1.33730 0.69868 3.07386 0.98182 -1.09773 -1.00329 -3.09534 1.10830 -3.06292 1.10879 -0.97045 1.00731 -1.10417 3.09978 3.09496 0.98338 -1.05176 0.92156 -1.19002 3.05804 -1.10675 3.06486 1.02973 1.09273 -2.98752 -0.93672 -3.06034 -0.85740 1.19340 -1.01589 1.18705 -3.04534 -1.84336 1.27636 2.21819 -0.94528 0.18616 -2.97731 2.80752 -0.35215 -1.27210 1.85141 0.75826 -2.40142 1.01398 3.06089 -1.10399 3.11401 -1.12226 0.99605 -1.11836 0.92855 3.04686 -1.02204 1.09444 -3.06916 1.11808 -3.04863 -0.92904 -3.10853 -0.99205 1.12753 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0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00013 -0.00016 -0.00015 -0.00024 -0.00026 -0.00026 -0.00005 -0.00005 -0.00003 0.00003 0.00003 0.00005 0.00007 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00004 0.00003 0.00005 -0.00017 -0.00015 -0.00015 -0.00012 -0.00015 -0.00012 -0.00006 -0.00008 -0.00006 -0.00009 -0.00011 -0.00009 -0.00012 -0.00014 -0.00012 -0.00001 0.00000 0.00004 0.00003 0.00005 0.00008 0.00002 0.00004 0.00008 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 2.78243 2.78359 2.80430 2.80814 2.80988 2.91408 2.12182 2.08983 2.94007 2.09215 2.09035 2.90749 2.90655 2.09866 2.90521 2.08864 2.11753 2.90495 2.11658 2.09095 2.08381 2.10062 2.10043 2.08374 2.67862 2.68180 2.68396 2.67948 2.67269 2.07416 2.66609 2.07388 2.66771 2.07217 2.67344 2.06974 2.67036 2.07134 2.67438 2.07125 2.67470 2.07138 2.66857 2.07156 2.07079 2.07071 1.91001 1.97385 1.96161 1.91601 1.96284 1.94519 1.88032 1.91204 1.89869 1.86114 1.96710 1.92195 1.88194 1.88930 1.93108 1.87023 1.94296 1.97594 1.86457 1.94181 1.86447 1.86718 1.92206 1.91430 1.93900 1.90113 1.90409 1.88247 1.91958 1.94850 1.90004 1.90033 1.90993 1.88489 1.94247 1.84077 1.91402 1.94095 1.90953 1.91510 1.94023 1.91383 1.84163 1.90986 1.94181 1.91550 2.10600 2.10886 2.06812 2.07486 2.14679 2.06141 2.11106 2.08329 2.08884 2.11585 2.07989 2.08743 2.10760 2.08512 2.09031 2.11002 2.09800 2.07514 2.09533 2.09237 2.09549 2.09595 2.09220 2.09504 2.09928 2.09114 2.09273 2.10084 2.08864 2.09370 2.08496 2.09924 2.09897 2.08231 2.10025 2.10062 -1.00724 -3.11407 1.10810 1.01151 -1.10266 3.11866 -1.31093 0.84407 2.88006 2.79063 -1.33756 0.69843 3.07381 0.98176 -1.09776 -1.00327 -3.09531 1.10835 -3.06286 1.10884 -0.97039 1.00731 -1.10418 3.09978 3.09494 0.98336 -1.05175 0.92156 -1.19002 3.05806 -1.10673 3.06487 1.02976 1.09271 -2.98750 -0.93674 -3.06036 -0.85740 1.19337 -1.01592 1.18705 -3.04537 -1.84333 1.27641 2.21821 -0.94524 0.18618 -2.97726 2.80735 -0.35230 -1.27225 1.85128 0.75811 -2.40154 1.01392 3.06080 -1.10405 3.11393 -1.12237 0.99596 -1.11848 0.92841 3.04675 -1.02205 1.09444 -3.06912 1.11811 -3.04858 -0.92896 -3.10850 -0.99201 1.12761 3.11819 -0.02538 -0.00205 3.13757 -3.11483 0.04569 0.00537 -3.11729 3.12567 -0.00917 0.00125 -3.13359 -3.12257 0.02699 0.00109 -3.13253 -0.00222 3.13787 3.14135 -0.00173 -0.00269 3.13852 3.13212 -0.00986 -0.00445 -3.13807 3.11816 -0.01546 -0.00200 -3.14107 3.13173 -0.00734 0.00321 3.13911 -3.13689 -0.00099 0.00177 3.14141 -3.13944 0.00020 0.00009 -3.13581 3.13370 -0.00220 0.00054 -3.13910 3.13961 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000783 0.000172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.845466e-09 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 3 6 7 4 24 25 5 22 23 10 11 26 8 27 28 9 29 30 31 32 33 34 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4724 1.473 1.484 1.486 1.487 1.5421 1.1228 1.1059 1.5558 1.1071 1.1062 1.5386 1.5381 1.1106 1.5374 1.1053 1.1205 1.5372 1.12 1.1065 1.1027 1.1116 1.1115 1.1027 1.4175 1.4191 1.4203 1.4179 1.4143 1.0976 1.4108 1.0975 1.4117 1.0965 1.4147 1.0953 1.4131 1.0961 1.4152 1.0961 1.4154 1.0961 1.4121 1.0962 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 8 3 3 6 2 2 2 4 4 24 3 3 3 5 5 22 4 4 4 10 10 11 2 2 2 8 8 27 2 2 2 9 9 29 1 1 1 6 6 31 1 1 1 7 7 33 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 6 7 7 4 24 25 24 25 25 5 22 23 22 23 23 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 109.4345 113.0936 112.3906 109.7756 112.4612 111.4515 107.7335 109.5531 108.787 106.6356 112.7065 110.1203 107.8272 108.2486 110.642 107.1573 111.323 113.2135 106.8321 111.2563 106.8262 106.9823 110.1256 109.6834 111.0933 108.9259 109.0969 107.859 109.9854 111.6379 108.8663 108.881 109.4295 107.997 111.2968 105.469 109.6651 111.2081 109.4066 109.7269 111.1687 109.6539 105.5189 109.4242 111.2577 109.75 120.6653 120.8284 118.4947 118.8802 123.0026 118.1095 120.9549 119.3632 119.6819 121.2294 119.1687 119.6008 120.7566 119.4689 119.7656 120.8953 120.2069 118.8963 120.0535 119.8839 120.0626 120.0888 119.8739 120.0374 120.2801 119.8132 119.9051 120.3694 119.6702 119.9602 119.4595 120.2774 120.2624 119.3075 120.3359 120.3566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 24 24 24 25 25 25 3 3 3 22 22 22 23 23 23 4 4 11 11 26 26 4 4 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 31 32 7 33 34 4 24 25 4 24 25 8 27 28 8 27 28 9 29 30 9 29 30 5 22 23 5 22 23 5 22 23 10 11 26 10 11 26 10 11 26 12 14 12 14 12 14 13 15 13 15 13 15 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 -57.71 -178.4234 63.4894 57.9521 -63.1784 178.6854 -75.1028 48.3709 165.0242 159.9046 -76.6217 40.0316 176.1194 56.254 -62.8952 -57.4845 -177.3499 63.501 -175.4926 63.529 -55.6027 57.7144 -63.264 177.6043 177.3279 56.3433 -60.2612 52.8017 -68.1829 175.2126 -63.4118 175.6035 58.9991 62.6087 -171.1721 -53.6702 -175.3445 -49.1254 68.3765 -58.2063 68.0129 -174.4852 -105.6166 73.1301 127.0929 -54.1605 10.666 -170.5874 160.8592 -20.177 -72.8861 106.0777 43.4451 -137.5911 58.0966 175.3758 -63.2539 178.4199 -64.301 57.0694 -64.0771 53.2021 174.5724 -58.5583 62.7068 -175.8498 64.0615 -174.6734 -53.23 -178.1056 -56.8405 64.6029 178.6586 -1.4529 -0.1168 179.7717 -178.466 2.6184 0.3073 -178.6083 179.0859 -0.5271 0.071 -179.5419 -178.908 1.549 0.0634 -179.4796 -0.1271 179.7873 179.9847 -0.1008 -0.1551 179.8237 179.4561 -0.565 -0.255 -179.7983 178.6573 -0.8859 -0.1144 -179.9703 179.4345 -0.4214 0.1827 179.8578 -179.7316 -0.0565 0.1028 179.991 -179.876 0.0122 0.0062 -179.6689 179.549 -0.1261 0.0301 -179.8582 179.8855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859539 0.000000 4.265012 1.500266 0.000000 5.230145 2.467213 1.538449 0.000000 6.653835 3.849977 2.545972 1.542372 0.000000 2.449051 1.500387 2.475214 3.132182 4.505555 0.000000 2.451093 1.500781 2.468964 3.772891 4.975856 2.453292 0.000000 1.442699 2.466725 3.816266 4.431259 5.902322 1.536616 2.871317 0.000000 1.442492 2.466567 3.812288 4.894982 6.260875 2.869094 1.537147 2.395181 0.000000 7.246754 4.399806 3.066404 2.524045 1.517526 5.411703 5.199869 6.732143 6.567884 0.000000 7.720683 5.010412 3.899223 2.546275 1.517649 5.465597 6.283681 6.777036 7.438076 2.484204 0.000000 7.714689 4.988562 3.569799 3.534910 2.524054 6.013690 5.498127 7.384462 6.981583 1.403349 3.586016 0.000000 8.876390 6.197752 4.975044 3.784951 2.513016 6.539596 7.430187 7.921325 8.654879 3.259039 1.405397 3.984322 0.000000 7.692203 4.907377 3.848175 3.170084 2.543232 6.066054 5.652599 7.204187 6.869159 1.402997 3.037842 2.423265 3.939432 0.000000 7.830774 5.270172 4.476331 2.951754 2.557272 5.685622 6.626227 6.783862 7.572567 3.374691 1.401904 4.674382 2.421580 3.411546 0.000000 8.544905 5.918818 4.627274 4.712454 3.813095 7.099130 6.184941 8.374731 7.634685 2.428201 4.745767 1.397834 5.093799 2.795503 5.697269 0.000000 9.965768 7.358124 6.239320 4.926256 3.805832 7.606258 8.662415 8.908180 9.805521 4.495154 2.430639 5.269975 1.396377 4.915240 2.795313 6.260703 0.000000 8.523852 5.849832 4.843985 4.444928 3.824908 7.142561 6.321653 8.215653 7.531491 2.427174 4.346412 2.794984 5.058169 1.396928 4.718042 2.418518 5.965185 0.000000 9.049167 6.597937 5.850955 4.320787 3.835738 6.887396 7.985804 7.915872 8.867471 4.580879 2.428285 5.809825 2.792674 4.505617 1.398417 6.761733 2.417300 5.682066 0.000000 8.922788 6.303127 5.176830 5.086609 4.324676 7.606672 6.568161 8.755538 7.893135 2.807274 5.057706 2.423953 5.553926 2.424249 5.719442 1.397901 6.569154 1.398802 6.711399 0.000000 10.046507 7.534088 6.612805 5.146356 4.327421 7.761539 8.910397 8.908723 9.903877 5.044065 2.810323 6.064395 2.423370 5.158057 2.425155 7.011322 1.398949 6.244962 1.397362 7.094214 0.000000 5.138173 2.717910 2.185569 1.107600 2.177730 2.824854 4.181266 4.094370 5.103559 3.473892 2.709192 4.472424 3.851070 4.129362 2.923546 5.726271 4.838162 5.462105 4.139290 6.144049 4.959387 0.000000 5.325288 2.661890 2.169547 1.109107 2.196711 3.530375 3.899372 4.554689 4.840554 2.759650 2.878272 3.957937 4.258766 2.878146 2.824478 4.929321 5.250000 4.113787 4.174539 4.996253 5.220428 1.766436 0.000000 4.543372 2.189968 1.110179 2.191802 2.781331 2.655989 2.927443 4.123858 4.299068 3.435818 4.147435 3.628311 4.978630 4.497347 4.961217 4.781338 6.290594 5.468079 6.277519 5.590731 6.851328 2.568319 3.099294 0.000000 4.776797 2.139304 1.113876 2.172600 2.778039 3.410847 2.550712 4.591404 4.009460 2.697163 4.229802 2.980300 5.275779 3.357365 4.863419 3.801045 6.582409 4.102017 6.258602 4.294186 7.004569 3.097756 2.513073 1.781285 0.000000 6.762797 4.096049 2.698182 2.157803 1.124562 4.543667 5.136041 6.045032 6.491854 2.159056 2.141389 2.576903 2.608301 3.449218 3.389996 3.972996 3.979074 4.585166 4.529586 4.796816 4.768048 2.542209 3.095484 2.458768 3.026135 0.000000 3.404821 2.129302 2.693238 2.777345 4.110583 1.111020 3.410921 2.180835 3.860953 5.243572 4.812257 6.012652 5.858092 5.895984 4.923612 7.204392 6.808272 7.106569 6.024330 7.689198 6.883358 2.115675 3.210602 2.883258 3.760385 4.191731 0.000000 2.758690 2.187914 2.774972 3.651191 4.797889 1.111253 2.769078 2.179550 3.319801 5.720097 5.841126 6.104981 6.750302 6.571094 6.274761 7.219744 7.873218 7.616325 7.470421 7.907573 8.195244 3.353759 4.284257 2.497209 3.680447 4.571822 1.789444 0.000000 2.763083 2.188866 2.768685 4.249599 5.270679 2.771381 1.110915 3.325042 2.179977 5.504649 6.662480 5.559411 7.672057 6.162794 7.193662 6.254222 8.963848 6.794479 8.559725 6.838241 9.361317 4.627243 4.613227 2.802962 2.838300 5.198739 3.785934 2.624908 0.000000 3.404433 2.129498 2.686451 3.920320 4.962886 3.410681 1.111102 3.860211 2.178673 4.862340 6.307987 5.093810 7.473732 5.138726 6.652524 5.565288 8.722435 5.605699 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5.865971 7.155204 3.826995 2.206051 3.282641 1.103578 7.343161 8.405353 7.607114 9.592086 7.646100 8.603184 8.140076 10.785140 8.175797 9.918581 8.412200 10.935752 6.134087 5.837204 5.037779 4.705083 7.326387 4.873747 4.072237 2.476523 2.614823 3.990300 3.638016 1.813917 0.000000 7.665220 5.056378 3.586256 3.737089 2.725556 5.892502 5.544950 7.337938 7.068728 2.165595 3.845964 1.087700 4.044999 3.412385 5.097918 2.153568 5.385640 3.882648 6.215304 3.405914 6.340613 4.526752 4.413259 3.307061 3.172017 2.304296 5.908497 5.790589 5.409781 5.301336 8.072735 7.726909 7.461611 7.661677 0.000000 9.055624 6.384881 5.037356 4.114583 2.703027 6.732227 7.499019 8.196811 8.823341 3.289961 2.165751 3.625430 1.088460 4.228534 3.410379 4.738847 2.153508 5.213250 3.881079 5.432620 3.406701 4.271305 4.764891 4.838902 5.265051 2.393894 6.157277 6.779490 7.590752 7.538276 8.727998 8.398260 9.035097 9.692089 3.454421 0.000000 7.625213 4.912575 4.065827 3.096499 2.752321 5.985817 5.816303 7.010650 6.871243 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6.840811 7.539140 2.539441 0.000000 7.721967 4.962424 3.540808 3.540021 2.569243 5.971610 5.466399 7.363111 6.962844 1.417468 3.687405 0.000000 9.066419 6.331843 5.082011 3.873138 2.548150 6.682968 7.545781 8.081922 8.798532 3.208093 1.420289 4.016207 0.000000 7.934819 5.075920 3.925789 3.252420 2.572755 6.193128 5.837004 7.386234 7.090014 1.419143 3.076702 2.437735 3.797572 0.000000 7.911614 5.337313 4.504739 2.968875 2.598450 5.651502 6.713286 6.783233 7.676990 3.555419 1.417921 4.872707 2.434217 3.660284 0.000000 8.574425 5.915058 4.613905 4.740452 3.874892 7.078940 6.174713 8.378343 7.636912 2.464115 4.864697 1.414322 5.099568 2.822194 5.956348 0.000000 10.180118 7.515032 6.358948 5.030759 3.859689 7.767133 8.800423 9.092207 9.976998 4.490747 2.466873 5.343234 1.410833 4.816321 2.820170 6.312724 0.000000 8.761801 6.005495 4.911075 4.524495 3.873476 7.262199 6.500472 8.393593 7.747946 2.460870 4.416204 2.817511 4.927659 1.411693 5.008311 2.442839 5.872001 0.000000 9.167274 6.699004 5.908886 4.372634 3.893816 6.900407 8.098912 7.960173 9.003853 4.745826 2.464134 6.015752 2.813788 4.707680 1.414724 7.024949 2.439983 5.939026 0.000000 9.063185 6.383794 5.208017 5.147037 4.389461 7.662443 6.659449 8.853038 8.008154 2.851114 5.165046 2.449273 5.490644 2.451771 6.017400 1.413094 6.548950 1.415387 6.997132 0.000000 10.231353 7.679449 6.714564 5.238749 4.393997 7.868152 9.050135 9.043981 10.074604 5.134974 2.856730 6.220203 2.448527 5.209336 2.452686 7.186327 1.415219 6.328891 1.412147 7.238777 0.000000 5.215406 2.753290 2.185904 1.107117 2.173705 2.839860 4.204348 4.128641 5.150108 3.496418 2.729872 4.470365 3.979727 4.209511 2.857200 5.748659 4.981851 5.543428 4.140143 6.203459 5.053489 0.000000 5.469647 2.747368 2.155446 1.106164 2.203980 3.579815 3.980818 4.642085 4.950336 2.799743 2.913207 3.968258 4.303656 2.984330 2.896062 4.964755 5.321834 4.213079 4.262755 5.068725 5.311418 1.780968 0.000000 4.586922 2.163724 1.122819 2.190343 2.772275 2.683413 2.893809 4.147753 4.285456 3.383466 4.169695 3.508365 5.080592 4.502057 4.952963 4.675109 6.406126 5.457487 6.307643 5.535977 6.938573 2.581962 3.088814 0.000000 4.811799 2.103562 1.105890 2.167793 2.838088 3.396737 2.545774 4.576826 3.991513 2.751048 4.298204 2.998325 5.367881 3.435408 4.938338 3.824111 6.686524 4.170954 6.347923 4.342682 7.110810 3.088885 2.464319 1.787367 0.000000 6.807502 4.109899 2.734193 2.157437 1.110562 4.536897 5.152451 6.048470 6.516555 2.142374 2.144027 2.596345 2.692799 3.444588 3.368862 4.007470 4.063067 4.600585 4.541793 4.830229 4.825618 2.521555 3.087529 2.456286 3.106801 0.000000 3.427901 2.129865 2.706211 2.807179 4.139933 1.105260 3.395057 2.165033 3.855787 5.291002 4.859229 6.003222 6.033557 6.022683 4.863029 7.216468 6.999834 7.227955 6.020403 7.762060 7.000159 2.144817 3.256938 2.937438 3.753731 4.202418 0.000000 2.771398 2.159272 2.786334 3.660609 4.790887 1.120543 2.732959 2.178613 3.301983 5.717517 5.850965 6.022429 6.875755 6.658662 6.206084 7.156608 8.012847 7.696081 7.447919 7.922444 8.271808 3.353706 4.319607 2.523008 3.687941 4.539796 1.799123 0.000000 2.765719 2.166513 2.787565 4.281600 5.304418 2.739095 1.120044 3.300787 2.175304 5.553949 6.714884 5.504443 7.768105 6.319585 7.242019 6.222485 9.076762 6.950456 8.632686 6.911064 9.467124 4.629774 4.681706 2.768015 2.887170 5.195450 3.757310 2.562036 0.000000 3.432319 2.121177 2.676569 3.974492 5.038481 3.389466 1.106484 3.856777 2.172332 4.960001 6.416414 5.081533 7.585731 5.351079 6.804574 5.572430 8.861712 5.814410 8.203721 5.921627 9.140092 4.606014 3.970308 3.254895 2.281713 5.281155 4.228871 3.746011 1.801282 0.000000 2.061553 3.442943 4.657125 5.207958 6.610538 2.192264 3.846873 1.102703 3.332073 7.607398 7.401529 8.162927 8.574338 8.272753 7.312623 9.251303 9.516865 9.343596 8.398264 9.797702 9.443389 4.676751 5.472000 4.809133 5.505604 6.610853 2.546314 2.485413 4.084478 4.888546 0.000000 2.122547 2.752505 4.111239 4.507392 6.047831 2.175970 3.281617 1.111604 2.680830 6.873071 6.811833 7.601189 8.134259 7.261064 6.547547 8.574853 9.059523 8.269008 7.665763 8.881639 8.857657 4.169744 4.418209 4.677091 4.795693 6.342975 2.476230 3.098207 3.992758 4.078569 1.810829 0.000000 2.122856 2.746062 4.098954 4.993127 6.433607 3.274983 2.176003 2.678142 1.111501 6.726749 7.526954 7.197865 8.861219 6.945562 7.489434 7.825627 9.966586 7.588285 8.768906 8.009650 9.931350 5.204468 4.744709 4.798578 4.218639 6.798304 4.070966 3.988516 3.095802 2.483236 3.666459 2.472214 0.000000 2.062713 3.442756 4.648777 5.907542 7.200193 3.849471 2.192745 3.332387 1.102671 7.396511 8.484334 7.540968 9.708015 7.818174 8.694407 8.082013 10.929931 8.336583 10.041160 8.465298 11.086088 6.172452 5.916768 5.014487 4.664258 7.334883 4.889392 4.090166 2.482526 2.557057 4.112452 3.667351 1.810976 0.000000 7.569409 4.949746 3.513983 3.710145 2.764966 5.774649 5.421001 7.227659 6.951085 2.177088 3.951967 1.097601 4.155748 3.433362 5.249058 2.177714 5.528065 3.915106 6.393864 3.441371 6.518331 4.486874 4.392634 3.133733 3.167040 2.331714 5.836916 5.626889 5.254074 5.199158 7.933263 7.615918 7.341629 7.501837 0.000000 9.268700 6.526974 5.161114 4.211137 2.725877 6.921551 7.612352 8.396210 8.966167 3.133637 2.177380 3.550354 1.097452 3.959988 3.429397 4.602320 2.173580 4.925069 3.911209 5.203020 3.440252 4.436445 4.794534 4.972479 5.355147 2.522450 6.391932 6.963291 7.694588 7.622652 8.894918 8.570939 9.140556 9.802606 3.517769 0.000000 7.968221 5.165844 4.191729 3.216967 2.771875 6.189678 6.086456 7.284768 7.193888 2.178872 2.868101 3.432718 3.760360 1.096545 3.017263 3.918567 4.571514 2.175383 3.979547 3.442950 4.668720 4.020484 2.680583 4.907946 3.891153 3.816032 5.884215 6.796553 6.705636 5.677140 8.147501 7.015976 6.913738 8.008904 4.341038 4.213867 0.000000 7.148691 4.696959 4.114182 2.608566 2.827813 5.031577 6.082740 6.013663 6.903425 3.765905 2.184672 5.138396 3.434631 3.747798 1.095260 6.193436 3.915230 5.093077 2.167612 6.179271 3.435836 2.459330 2.242593 4.753360 4.581799 3.710831 4.261446 5.741581 6.734674 6.190491 6.589976 5.657161 6.615326 7.942951 5.560557 4.345098 2.988063 0.000000 9.050376 6.546195 5.276896 5.599850 4.746979 7.677306 6.633265 8.974610 8.109060 3.453250 5.781591 2.178658 5.893786 3.918275 6.950126 1.096104 7.109136 3.438511 8.009307 2.179474 8.086180 6.576722 5.919830 5.170591 4.473209 4.683387 7.903711 7.625057 6.521880 6.025217 9.823715 9.267713 8.402738 8.441842 2.503965 5.248475 5.014619 7.215464 0.000000 11.125883 8.460118 7.244725 5.997098 4.723327 8.693727 9.707278 10.056567 10.932616 5.228139 3.455402 5.885367 2.175371 5.591473 3.916199 6.764902 1.096056 6.510506 3.435563 7.050978 2.181077 5.961828 6.350502 7.187539 7.538210 4.769258 7.942561 8.853961 9.909886 9.759928 10.450168 10.077162 10.970695 11.861650 5.994473 2.498882 5.455238 5.011275 7.456892 0.000000 9.368162 6.694770 5.737496 5.275607 4.747156 7.979791 7.169187 9.003934 8.298130 3.450610 5.102902 3.913616 5.628477 2.175550 5.462039 3.437097 6.402533 1.096126 6.254836 2.179863 6.691855 6.258676 4.775253 6.393492 4.997329 5.571367 7.926098 8.512230 7.723164 6.422486 9.981941 8.763384 8.009965 8.874997 5.011211 5.746555 2.501086 5.477010 4.346187 7.042510 0.000000 9.428307 7.135895 6.531184 4.994659 4.773130 7.276360 8.551205 8.170795 9.307653 5.615209 3.452105 6.945716 3.909987 5.424294 2.176813 7.917192 3.435690 6.617943 1.096222 7.780019 2.177619 4.676814 4.717425 7.030925 6.997682 5.484856 6.354357 7.927321 9.176313 8.675417 8.574557 7.748568 8.966601 10.368765 7.370018 5.007414 4.554790 2.486637 8.935442 4.345116 6.802073 0.000000 9.861158 7.287192 6.182401 6.204714 5.485267 8.615963 7.420862 9.751188 8.722948 3.946924 6.226379 3.443957 6.487378 3.445163 7.041337 2.181536 7.477966 2.183442 7.963941 1.095814 8.167083 7.273796 6.073435 6.509295 5.248130 5.904343 8.774579 8.870193 7.656935 6.591461 10.724285 9.767525 8.705575 9.085873 4.347905 6.165318 4.347881 7.192142 2.514679 7.912741 2.514128 8.716424 0.000000 11.206770 8.716516 7.792501 6.303935 5.489695 8.851662 10.105058 9.976629 11.088209 6.192279 3.952501 7.256338 3.443014 6.184925 3.446860 8.168066 2.184041 7.230508 2.181493 8.161535 1.095771 6.066238 6.332861 8.016764 8.197721 5.897972 7.941025 9.265836 10.537261 10.203985 10.328741 9.750386 10.911179 12.114163 7.558575 4.346427 5.598096 4.339299 9.054790 2.517307 7.504222 2.513382 9.042316 0.000000 0.3914737 0.1667066 0.1272918 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= 248 248 248 249 249 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 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= 12927 LenP2D= 40667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.66D-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= 245 245 245 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.264941689112 -866.382262419093 -0.117320729981 -866.571571994399 -0.189309575306 -866.573580532038 -0.002008537640 -866.580047329225 -0.006466797186 -866.580140993227 -0.000093664002 -866.580166554813 -0.000025561586 -866.580170933631 -0.000004378818 -866.580306523064 -0.000135589433 -866.580311075158 -0.000004552094 -866.580310289416 0.000000785742 -866.580311252129 -0.000000962713 -866.580311265058 -0.000000012929 -866.580311265766 -0.000000000708 -866.580311265869 -0.000000000103 -866.580311265851 0.000000000018 -866.580311266 16 8.627280865277e+02 -5.197922421109e+03 1.877059591472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66396975e-01 2.11429199e-01 1.68832052e-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 8 7 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 0.017769213 -0.002373555 0.007684269 0.002868557 0.008870122 0.016644833 0.001012799 -0.001299585 -0.018188256 0.000760761 -0.000656129 0.000626304 0.002808327 -0.006524837 0.007998133 -0.006936279 -0.004314833 -0.011853207 -0.003347508 -0.000158887 -0.012130381 0.001014288 -0.007501941 0.007138647 0.004704676 0.009135290 0.003524258 0.003132445 -0.004903030 0.008649029 0.006552459 0.002889907 0.007036977 0.000212814 0.000722337 0.002515533 -0.000922274 0.001041106 0.002242043 0.000524759 -0.003695572 -0.004824723 0.003104982 -0.000064689 -0.005015730 -0.000197384 0.008414157 0.007213279 -0.007967749 -0.000520269 0.007189303 -0.001672133 0.000741669 -0.009892951 0.000124999 -0.004504987 -0.009117747 -0.002329129 0.009650224 -0.002137885 -0.007720316 -0.006087081 -0.002167660 -0.000770245 0.000486925 0.001688322 0.001996129 0.002726110 0.002791255 0.001991081 -0.001956366 0.004824065 0.002336691 -0.004766873 -0.000622530 -0.001516629 0.002050596 -0.008690427 0.003280435 0.001419584 -0.000129934 0.001678089 0.003509221 0.003181165 0.001078464 -0.001495299 0.004225316 0.000594296 -0.002450339 0.000814551 -0.005926360 -0.004468248 -0.000861027 -0.005346402 -0.002859988 -0.002741628 -0.004073668 0.003118139 -0.004164372 -0.003714731 0.005525446 -0.003501568 0.001704066 -0.002486316 0.005520410 0.001175015 0.003027528 0.004770346 -0.000652794 -0.003084795 -0.003041320 0.003651074 -0.000643236 -0.002423245 -0.000016327 0.004036453 0.003398769 -0.003824667 -0.000798175 0.003304117 -0.001256995 0.001171166 -0.004683189 -0.000248207 -0.002661836 -0.004294907 -0.001388199 0.005316923 -0.001391938 -0.004248421 -0.003576035 -0.001106296 0.018188256 0.005104961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.589190390904 -866.589227129982 -0.000036739079 -866.589227066971 0.000000063012 -866.589227306313 -0.000000239342 -866.589227319420 -0.000000013108 -866.589227323785 -0.000000004365 -866.589227323938 -0.000000000152 -866.589227323951 -0.000000000014 -866.589227323981 -0.000000000030 -866.589227324 9 8.620110188182e+02 -5.164812643029e+03 1.860894469951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754111 -13.990819 -9.935502 -9.934901 -9.918335 -9.918265 -9.917415 -9.915709 -9.914643 -9.914564 -9.906749 -9.905903 -9.905333 -9.905180 -9.904969 -9.904548 -9.904106 -9.902514 -9.902220 -9.901773 -9.895197 -0.927466 -0.836561 -0.785911 -0.771084 -0.730450 -0.694687 -0.679469 -0.674284 -0.671422 -0.669692 -0.629714 -0.589523 -0.582121 -0.554022 -0.543354 -0.537586 -0.532035 -0.504525 -0.499221 -0.465116 -0.456289 -0.441966 -0.428497 -0.416698 -0.414380 -0.409841 -0.408612 -0.400870 -0.394196 -0.389976 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2.929675 3.440561 3.422120 5.173614 57.409778 57.405316 57.403527 57.413036 57.411951 57.406656 57.406571 57.406708 57.399871 57.386201 57.396989 57.390070 57.391855 57.395962 57.394160 57.399370 57.386331 57.381229 57.385172 80.071685 105.847450 8.620110188182D+02 PT6664.300S Sat Nov 4 08:13:19 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 O N 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 -0.235949 -0.098228 -0.381811 -0.436327 -0.389819 -0.334720 -0.350907 -0.332197 -0.325264 0.526474 0.507412 -0.464248 -0.435222 -0.375832 -0.390528 -0.229973 -0.231759 -0.249520 -0.272210 -0.249926 -0.249596 0.220510 0.217712 0.182440 0.234614 0.202074 0.204374 0.195640 0.192570 0.212965 0.211995 0.195349 0.194534 0.211258 0.237499 0.235928 0.241768 0.235247 0.227884 0.226926 0.227702 0.227659 0.231761 0.231739 0.00000 -9.91826 -9.91742 -9.91571 -9.91464 -9.91456 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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|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 -18.75411 -13.99082 -9.93550 -9.93490 -9.91834 -9.91826 -9.91742 -9.91571 -9.91464 -9.91456 -9.90675 -9.90590 -9.90533 -9.90518 -9.90497 -9.90455 -9.90411 -9.90251 -9.90222 -9.90177 -9.89520 -0.92747 -0.83656 -0.78591 -0.77108 -0.73045 -0.69469 -0.67947 -0.67428 -0.67142 -0.66969 -0.62971 -0.58952 -0.58212 -0.55402 -0.54335 -0.53759 -0.53204 -0.50452 -0.49922 -0.46512 -0.45629 -0.44197 -0.42850 -0.41670 -0.41438 -0.40984 -0.40861 -0.40087 -0.39420 -0.38998 -0.37588 -0.37375 -0.37115 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13243 0.85935 0.95005 0.90131 1.13203 0.97110 1.29739 0.37441 0.17745 0.45126 1.15942 0.83086 0.83028 0.76525 0.90220 0.90434 1.19786 0.06642 0.04869 0.38259 1.17434 0.81411 0.72908 0.65571 0.80788 0.92038 0.89901 0.01927 0.14774 0.19953 1.17429 0.81412 0.72208 0.65312 0.84899 0.90257 0.90902 0.07480 0.16980 0.17130 1.17428 0.81393 0.71567 0.69363 0.86503 0.85901 0.91539 0.06522 0.03677 0.21957 1.17432 0.81419 0.73330 0.61173 0.89974 0.84132 0.89693 0.09349 0.10672 0.16569 1.17433 0.81419 0.73395 0.60732 0.84865 0.85809 0.92779 0.06669 0.13289 0.18273 1.17441 0.81415 0.74408 0.61600 0.81241 0.82545 0.94828 0.08986 0.12032 0.18026 1.17441 0.81414 0.74403 0.61502 0.90349 0.77880 0.90346 0.13948 0.09241 0.15547 1.17443 0.81392 0.75542 0.40683 0.77565 0.89265 0.90248 0.17040 -0.13729 -0.26452 1.17442 0.81388 0.75273 0.43598 0.87963 0.82843 0.86264 -0.09898 0.00859 -0.12139 1.17439 0.81405 0.75139 0.55355 0.78304 0.91398 0.91634 0.24845 0.08211 0.21856 1.17439 0.81402 0.75141 0.55741 0.88853 0.84805 0.87661 0.06940 0.19657 0.23060 1.17438 0.81400 0.75132 0.55685 0.77646 0.92733 0.91121 0.21844 0.10076 0.15264 1.17437 0.81401 0.74911 0.56783 0.90895 0.83994 0.86933 0.14866 0.14616 0.19543 1.17442 0.81414 0.75501 0.52383 0.76930 0.92178 0.91212 0.22038 0.08484 0.05293 1.17442 0.81413 0.75508 0.52577 0.90205 0.83327 0.86806 0.14053 0.10485 0.11249 1.17442 0.81412 0.75517 0.52932 0.77050 0.91147 0.92117 0.23768 -0.01890 0.13667 1.17441 0.81410 0.75331 0.53476 0.88675 0.84225 0.87501 0.01171 0.19131 0.16658 1.17442 0.81417 0.75449 0.53743 0.77434 0.93045 0.89823 0.22935 0.12990 0.00409 1.17442 0.81416 0.75459 0.53747 0.89988 0.84358 0.86003 0.12436 0.17157 0.06492 0.51531 0.26935 0.51331 0.27002 0.51107 0.32161 0.51505 0.25202 0.51395 0.27855 0.51538 0.27856 0.50900 0.30169 0.50961 0.30305 0.51382 0.27193 0.51592 0.27085 0.51205 0.29596 0.51208 0.29565 0.51594 0.27145 0.51670 0.25225 0.51623 0.25051 0.51591 0.24114 0.51857 0.23678 0.51630 0.25899 0.51626 0.26006 0.51616 0.26011 0.51650 0.26033 0.51595 0.25643 0.51602 0.25638 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 O N 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 -0.246768 -0.087906 -0.367039 -0.440093 -0.358495 -0.337431 -0.346631 -0.325216 -0.320717 0.510035 0.464083 -0.455858 -0.406994 -0.383364 -0.413790 -0.228760 -0.230644 -0.231620 -0.250206 -0.246870 -0.244976 0.215337 0.216676 0.167316 0.232929 0.207496 0.206062 0.189311 0.187336 0.214248 0.213228 0.191986 0.192270 0.212618 0.231045 0.233259 0.242957 0.244650 0.224712 0.223684 0.223736 0.223175 0.227625 0.227604 0.00000 -6.43599406e-01 2.18138624e-01 8.99222244e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6359 0.5545 0.2286 1.7423 -143.0385 -116.6628 -119.3951 5.2007 -0.5289 2.5471 -16.6730 9.7026 6.9704 5.2007 -0.5289 2.5471 -191.2888 27.7781 -1.8145 -13.0251 9.2826 -4.2775 -19.8698 7.6717 -14.1513 -4.5705 -8589.9433 -2984.0697 -624.8636 417.3529 -69.4257 -110.7427 28.2129 62.3951 -14.9219 -1632.8592 -1337.8536 -596.7198 -42.8497 82.6529 -17.2729 0 -866.5892273 3.922E-9 4.526E-6 -12.3959818,7.2136743,5.1823075,3.8665895,-0.3932461,1.8936913 C01 [X(C19H23N1O1)] -0.6435994 0.2181386 0.0899222 @ -0.000005841 -0.000007813 0.000006364 0.000014294 -0.000001420 0.000005110 0.000011740 0.000000953 -0.000002561 -0.000005233 -0.000002690 -0.000001162 -0.000003948 0.000004769 0.000002464 -0.000004390 0.000011268 -0.000000723 -0.000005956 -0.000012691 0.000003256 -0.000001710 -0.000004983 0.000002322 -0.000005910 -0.000005638 -0.000005576 0.000002953 0.000002920 -0.000003031 -0.000001018 -0.000000802 -0.000000681 0.000005879 0.000000156 -0.000004323 -0.000000995 0.000006709 0.000004058 -0.000000269 0.000001624 -0.000005590 -0.000000313 0.000002532 0.000004937 0.000002171 0.000006038 -0.000008165 -0.000003097 0.000006605 0.000001974 0.000003560 -0.000001647 -0.000005908 -0.000004151 0.000000546 0.000003165 0.000005875 0.000002533 -0.000005211 -0.000002161 0.000004231 0.000003540 -0.000001200 -0.000000575 0.000003124 0.000000531 -0.000003263 0.000000079 0.000000626 -0.000001182 -0.000001451 0.000002172 -0.000001770 -0.000001689 -0.000002296 0.000003128 -0.000000288 -0.000004099 0.000000526 0.000004347 -0.000000614 -0.000005600 0.000004858 0.000002285 -0.000000236 -0.000001546 -0.000001968 -0.000005742 -0.000001592 -0.000001992 -0.000004841 0.000006215 -0.000000953 -0.000007116 0.000005704 0.000003316 -0.000008313 -0.000000415 0.000000794 -0.000008954 0.000000314 0.000000052 0.000005071 -0.000003135 -0.000000547 0.000007078 -0.000000515 0.000001480 -0.000001022 -0.000000614 -0.000001279 0.000000536 0.000003039 0.000004282 0.000005021 -0.000007948 -0.000003242 0.000008161 0.000001871 0.000003393 -0.000000290 -0.000006004 -0.000003445 0.000000286 0.000005358 0.000005223 0.000001832 -0.000009750 -0.000004001 0.000004066 0.000005779 258.20939999999985 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201145 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6109.inp" -scrdir="/scratch/" chk=000201145-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201145 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 16 14 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 15.9949146 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 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 0 2 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| 0.000149 0.000029 0.078391 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.150950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.3178933554 256 596 256 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 258.20939999999985 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912025 0.000000 4.317866 1.483993 0.000000 5.324596 2.515700 1.542051 0.000000 6.744524 3.900611 2.578884 1.555808 0.000000 2.485109 1.486033 2.478001 3.154710 4.524192 0.000000 2.483594 1.486957 2.468679 3.816839 5.029615 2.431986 0.000000 1.472397 2.478703 3.824122 4.475420 5.943171 1.537374 2.865490 0.000000 1.473006 2.477223 3.816568 4.956373 6.329782 2.865364 1.537239 2.404367 0.000000 7.363585 4.465659 3.090100 2.555108 1.538571 5.445655 5.272695 6.800648 6.661952 0.000000 7.836893 5.090815 3.949495 2.583146 1.538081 5.504317 6.363752 6.840811 7.539140 2.539441 0.000000 7.721966 4.962423 3.540808 3.540021 2.569243 5.971610 5.466399 7.363111 6.962844 1.417468 3.687405 0.000000 9.066419 6.331843 5.082011 3.873138 2.548150 6.682968 7.545781 8.081923 8.798533 3.208093 1.420290 4.016207 0.000000 7.934819 5.075920 3.925789 3.252421 2.572755 6.193128 5.837004 7.386234 7.090015 1.419143 3.076703 2.437736 3.797572 0.000000 7.911613 5.337313 4.504739 2.968875 2.598450 5.651502 6.713286 6.783233 7.676990 3.555420 1.417921 4.872707 2.434217 3.660284 0.000000 8.574425 5.915059 4.613905 4.740452 3.874893 7.078941 6.174714 8.378343 7.636913 2.464115 4.864697 1.414322 5.099568 2.822195 5.956349 0.000000 10.180118 7.515032 6.358948 5.030759 3.859689 7.767133 8.800423 9.092208 9.976999 4.490747 2.466873 5.343235 1.410833 4.816321 2.820170 6.312724 0.000000 8.761802 6.005495 4.911076 4.524496 3.873476 7.262200 6.500472 8.393594 7.747947 2.460871 4.416205 2.817511 4.927659 1.411694 5.008312 2.442839 5.872001 0.000000 9.167274 6.699004 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8.716515 7.792500 6.303934 5.489693 8.851661 10.105057 9.976628 11.088209 6.192278 3.952500 7.256338 3.443013 6.184924 3.446859 8.168066 2.184040 7.230507 2.181493 8.161534 1.095771 6.066238 6.332860 8.016763 8.197720 5.897971 7.941024 9.265836 10.537261 10.203984 10.328740 9.750386 10.911179 12.114163 7.558575 4.346426 5.598096 4.339299 9.054789 2.517306 7.504222 2.513382 9.042315 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,4,3,6,7,8,9,10,11,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s6;s1s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s4;s3;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3914737 0.1667066 0.1272918 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= 12927 LenP2D= 40667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.66D-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= 245 245 245 245 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.293474741351 -866.403468653275 -0.109993911924 -866.579831102132 -0.176362448857 -866.581617620297 -0.001786518165 -866.589055992460 -0.007438372163 -866.589237315782 -0.000181323322 -866.589271878465 -0.000034562683 -866.589277863272 -0.000005984807 -866.589237842919 0.000040020353 -866.589242181953 -0.000004339035 -866.589241540012 0.000000641942 -866.589242328565 -0.000000788554 -866.589242338343 -0.000000009778 -866.589242338830 -0.000000000487 -866.589242338935 -0.000000000105 -866.589242338963 -0.000000000028 -866.589242339 16 8.620109442317e+02 -5.164812524390e+03 1.860894444464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.38D+02 9.30D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.08D+01 1.48D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.47D-01 4.45D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.85D-05 5.51D-04. 76 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.60D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.55D-12 7.88D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.51D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.008 -13.208 229.422 0.316 -13.352 173.776 318.625 -20.374 394.033 4.599 -45.687 363.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5925.200S Sat Nov 4 08:38:12 2017 -18.75412 -13.99082 -9.93551 -9.93490 -9.91834 -9.91827 -9.91742 -9.91571 -9.91464 -9.91456 -9.90675 -9.90590 -9.90533 -9.90518 -9.90497 -9.90455 -9.90411 -9.90251 -9.90222 -9.90177 -9.89520 -0.92747 -0.83656 -0.78591 -0.77108 -0.73045 -0.69469 -0.67947 -0.67428 -0.67142 -0.66969 -0.62971 -0.58952 -0.58212 -0.55402 -0.54335 -0.53759 -0.53204 -0.50452 -0.49922 -0.46512 -0.45629 -0.44197 -0.42850 -0.41670 -0.41438 -0.40984 -0.40861 -0.40087 -0.39420 -0.38998 -0.37588 -0.37375 -0.37115 -0.36922 -0.36090 -0.34907 -0.34331 -0.32933 -0.32502 -0.32102 -0.31569 -0.31114 -0.30826 -0.30166 -0.29891 -0.29291 -0.28588 -0.28039 -0.25218 -0.22663 -0.22534 -0.22369 -0.21090 -0.19876 -0.16678 -0.04246 -0.03959 -0.03658 -0.02783 0.05543 0.08215 0.08446 0.08769 0.09074 0.09524 0.09801 0.09982 0.10859 0.11247 0.12478 0.12629 0.12691 0.13222 0.13523 0.13647 0.13870 0.14041 0.14906 0.15236 0.15578 0.16169 0.16634 0.17497 0.17780 0.17863 0.19170 0.19437 0.19931 0.19976 0.20668 0.21131 0.21334 0.21553 0.21978 0.22343 0.23540 0.23762 0.24434 0.24947 0.25812 0.26308 0.27054 0.27840 0.28525 0.28835 0.29499 0.30482 0.31185 0.31928 0.32158 0.32771 0.33229 0.33372 0.34222 0.34784 0.35057 0.35473 0.36012 0.36419 0.36672 0.36778 0.37209 0.37682 0.37956 0.38516 0.38752 0.40033 0.40525 0.41084 0.41233 0.41555 0.42627 0.42955 0.43344 0.43551 0.44222 0.45081 0.45833 0.46652 0.47680 0.48004 0.48645 0.49969 0.50984 0.51771 0.52321 0.53736 0.55949 0.56610 0.57771 0.59968 0.60603 0.61879 0.62565 0.63186 0.63488 0.64376 0.65363 0.67412 0.69720 0.70033 0.72478 0.73730 0.75066 0.75586 0.77516 0.84032 0.84805 0.86083 0.88259 0.89405 0.90562 0.91121 0.91578 0.91985 0.92975 0.93857 0.95163 0.97143 0.97570 0.98312 0.99841 1.00723 1.02433 1.03085 1.04048 1.05432 1.07434 1.07530 1.08446 1.10609 1.11163 1.12134 1.12484 1.14077 1.14488 1.15773 1.17874 1.19078 1.20265 1.20481 1.24734 1.26501 1.29665 1.30719 1.34826 1.36562 1.42156 1.45868 1.49488 1.50279 1.52014 1.60012 1.71207 22.29988 22.38465 22.48137 22.54064 22.55611 22.55729 22.56079 22.57194 22.58110 22.61097 22.64625 22.65324 22.65784 22.68095 22.69125 22.69463 22.73342 22.77626 22.79223 31.55126 41.52745 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 O N 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 -0.246780 -0.087979 -0.366922 -0.440214 -0.358411 -0.337475 -0.346579 -0.325181 -0.320700 0.509962 0.464037 -0.455843 -0.407001 -0.383310 -0.413743 -0.228762 -0.230659 -0.231645 -0.250208 -0.246870 -0.244955 0.215355 0.216706 0.167308 0.232915 0.207484 0.206069 0.189316 0.187340 0.214234 0.213218 0.191984 0.192266 0.212615 0.231054 0.233257 0.242937 0.244639 0.224715 0.223686 0.223746 0.223176 0.227624 0.227592 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 O N C C C C C C C C C C C C C C C C C C C -0.246780 -0.087979 0.033301 -0.008153 -0.150927 0.057911 0.054995 0.080021 0.084181 0.509962 0.464037 -0.224788 -0.173744 -0.140373 -0.169103 -0.004047 -0.006973 -0.007899 -0.027032 -0.019245 -0.017363 0.00000 6.45528498e-01 2.18745223e-01 -7.29982501e-02 2.13008427e+02 -1.32081675e+01 2.29421545e+02 3.15988302e-01 -1.33517379e+01 1.73775694e+02 -8.2477 -0.6463 -0.0006 -0.0005 0.0002 8.4703 11.6668 22.4229 28.7558 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 9.5261 21.0525 27.7766 38.5042 47.2185 56.0900 99.7188 124.4204 168.8659 188.2807 215.0403 224.3273 236.3423 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