Gaussian 09 GINC-KIMIK2099 CBGUSER 000123473 EM64L-G09RevD.01 27-Aug-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 230.19929999999988 0 1 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20719.inp" -scrdir="/scratch/" chk=000123473.chk nprocshared=8 mem=21GB #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 000123473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 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 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 9 14 3 4 20 21 5 22 23 8 24 25 6 7 10 26 11 27 28 29 30 10 11 31 32 14 15 16 17 18 19 33 17 34 18 35 36 37 38 39 40 1.3983 1.298 1.5303 1.5286 1.0974 1.0975 1.5074 1.0977 1.0977 1.5203 1.0961 1.0962 1.3869 1.387 1.3949 1.0862 1.3949 1.0863 1.0946 1.0947 1.0945 1.3948 1.3948 1.087 1.0869 1.4726 1.3857 1.3858 1.3948 1.3948 1.4915 1.1068 1.3949 1.0863 1.3948 1.0861 1.0868 1.0869 1.0945 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 8 8 24 3 3 6 5 5 10 5 5 11 4 4 4 28 28 29 1 1 10 6 6 9 7 7 9 14 14 15 17 17 18 1 1 12 12 12 17 12 12 18 13 13 15 13 13 16 13 13 13 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 4 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 6 7 7 10 26 26 11 27 27 28 29 30 29 30 30 10 11 11 9 31 31 9 32 32 15 16 16 18 19 19 12 33 33 17 34 34 18 35 35 15 36 36 16 37 37 38 39 40 39 40 40 116.2123 111.2389 109.9558 109.8069 109.5968 109.4381 106.6962 111.6957 110.0811 110.1308 109.6002 109.4469 105.7091 111.5102 109.8314 109.8819 109.2454 109.0339 107.2358 119.4503 119.3956 121.154 119.4149 121.1233 119.4616 119.4229 121.1278 119.4491 110.9896 111.0164 110.2583 108.3114 108.0826 108.0762 120.0009 120.0019 119.9972 120.0101 119.4385 120.5514 120.0008 119.4524 120.5468 119.3664 119.3242 121.3092 119.9995 119.9789 120.0217 122.4 121.0737 116.5263 119.34 121.3321 119.3279 119.3507 122.1334 118.5158 120.0045 120.6799 119.3155 119.996 120.6751 119.3287 110.0636 111.1645 111.1359 108.6825 108.7037 106.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 7 7 3 3 6 6 5 5 26 26 5 5 27 27 1 1 11 11 1 1 10 10 15 15 16 16 14 14 16 16 14 14 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 34 34 12 12 35 35 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 9 9 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 10 11 12 33 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 10 26 10 26 11 27 11 27 9 31 9 31 9 32 9 32 6 31 6 31 7 32 7 32 1 33 1 33 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 38 39 40 38 39 40 13 36 13 36 13 37 13 37 90.0071 -90.0427 179.9483 -0.039 -178.5338 59.4712 -56.6991 59.869 -62.1261 -178.2964 -57.2372 -179.2323 64.5974 178.3374 -60.4135 57.3207 -59.8564 61.3928 179.127 56.8255 178.0746 -64.1911 -89.9308 90.0072 32.3405 -147.7214 147.8412 -32.2207 60.1703 -60.3531 179.904 -61.4193 178.0573 58.3144 -178.3196 61.157 -58.5859 179.9327 0.0551 -0.0042 -179.8818 -179.9232 -0.0658 0.0138 179.8711 -0.0052 179.9779 179.8745 -0.1424 -0.0139 -179.9872 -179.8737 0.153 179.9551 -0.0278 0.0049 -179.978 -179.9455 0.0275 0.0047 179.9777 179.9361 -0.076 -0.1529 179.835 179.9239 -0.0479 0.0147 -179.9571 -179.9098 0.0443 -0.0005 179.9536 0.0143 179.8889 179.9531 -0.1724 -0.0001 -179.8969 -179.9388 0.1644 89.5342 -149.9957 -30.9438 -90.5271 29.943 148.9949 -0.0215 -179.8977 179.9509 0.0747 -0.0068 179.8913 -179.9626 -0.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 9663 LenP2D= 30523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.95D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00078 0.00327 0.00365 0.00478 0.00903 0.01061 0.01647 0.01664 0.01903 0.02042 0.02127 0.02148 0.02158 0.02159 0.02170 0.02177 0.02194 0.02215 0.02221 0.02238 0.02245 0.02262 0.02296 0.02435 0.03021 0.03536 0.03570 0.04157 0.04760 0.04855 0.04866 0.05487 0.05550 0.05617 0.07040 0.07260 0.08301 0.08431 0.08961 0.12233 0.12265 0.12804 0.14003 0.15462 0.15695 0.15901 0.15988 0.15998 0.15999 0.16002 0.16004 0.16011 0.16032 0.16052 0.16119 0.16170 0.16409 0.20266 0.20536 0.21888 0.21994 0.22077 0.22156 0.22474 0.22807 0.23054 0.23918 0.24142 0.24413 0.25048 0.25218 0.27082 0.29308 0.29718 0.30546 0.31682 0.33135 0.33449 0.33910 0.33916 0.33981 0.33996 0.34080 0.34110 0.34243 0.34263 0.34277 0.34291 0.34357 0.34615 0.34999 0.35173 0.35190 0.35222 0.35247 0.35251 0.35283 0.35496 0.36271 0.42175 0.42300 0.42605 0.43234 0.44436 0.45101 0.46501 0.46632 0.46775 0.47344 0.47887 0.48737 0.50385 0.70549 RFO step: Lambda=-3.84288109D-09. 1 2 0.00071528 0.00000027 0.00000023 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 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 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 2.68427 2.47868 2.93881 2.91978 2.09553 2.09525 2.87305 2.09477 2.09352 2.91778 2.09654 2.09646 2.68563 2.68177 2.65933 2.07350 2.66411 2.07375 2.09077 2.09068 2.08928 2.68746 2.69365 2.06889 2.07229 2.78007 2.68409 2.69186 2.67972 2.69224 2.86831 2.10134 2.66649 2.07437 2.65446 2.06892 2.07209 2.07348 2.09106 2.09092 2.08505 2.12172 1.96933 1.90426 1.90498 1.91250 1.91444 1.85478 1.96636 1.89144 1.89537 1.92182 1.92217 1.86347 1.96864 1.90564 1.90681 1.91259 1.91227 1.85437 2.10860 2.11738 2.05705 2.11661 2.08206 2.08438 2.11942 2.07956 2.08412 1.93714 1.93724 1.94579 1.87769 1.88158 1.88164 2.04958 2.16443 2.06791 2.10494 2.11742 2.06082 2.09971 2.09153 2.09103 2.09100 2.12181 2.07038 2.06200 2.11678 2.10441 2.13312 2.13151 2.01827 2.10625 2.08488 2.09205 2.10092 2.06072 2.12155 2.11038 2.08315 2.08966 2.11643 2.07856 2.08820 1.94114 1.94158 1.94811 1.86617 1.88145 1.88189 2.60169 -0.59491 3.08166 -0.08654 3.13111 1.00015 -1.01791 1.00096 -1.13000 3.13513 -1.01893 3.13330 1.11524 -3.13699 -1.00620 1.01498 -1.01149 1.11930 3.14048 1.01836 -3.13403 -1.11285 -1.44388 1.67846 0.66984 -2.49100 2.72031 -0.44054 1.04348 -1.04381 3.14136 -1.08339 3.11251 1.01449 -3.11157 1.08433 -1.01369 3.11823 -0.04107 -0.00475 3.11912 -3.10153 0.05375 0.02135 -3.10654 -0.02709 3.11988 3.13224 -0.00397 -0.00622 -3.10174 3.12164 0.02612 3.13149 -0.01531 0.04178 -3.10502 -3.11139 -0.01585 -0.02534 3.07019 3.11753 0.00093 -0.02329 -3.13989 -3.14042 -0.00013 0.00043 3.14071 3.13977 -0.00077 -0.00106 3.14159 0.00008 -3.14090 -3.14096 0.00124 -0.00073 3.14103 3.14032 -0.00111 2.09114 -2.11377 -0.01089 -1.04989 1.02838 3.13127 0.00006 3.14104 -3.14022 0.00076 0.00123 -3.14053 -3.14145 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 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0.00001 0.00001 0.00009 0.00008 0.00146 0.00146 0.00142 0.00138 0.00139 0.00134 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00008 -0.00008 0.00004 0.00008 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00008 0.00007 0.00009 0.00008 0.00007 0.00008 0.00009 0.00009 0.00010 -0.00018 -0.00018 -0.00017 -0.00017 -0.00015 -0.00015 0.00009 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00011 0.00007 0.00007 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00006 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00008 -0.00006 -0.00005 0.00002 -0.00001 0.00001 -0.00013 0.00002 -0.00001 0.00005 0.00004 0.00003 -0.00005 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00005 -0.00004 0.00000 0.00010 0.00013 0.00019 0.00019 0.00015 0.00015 0.00015 0.00012 0.00020 0.00020 0.00016 0.00010 0.00008 0.00012 0.00009 0.00008 0.00011 0.00011 0.00010 0.00013 -0.00051 -0.00063 -0.00054 -0.00065 -0.00044 -0.00056 0.00011 0.00012 0.00012 0.00009 0.00011 0.00010 0.00010 0.00011 0.00011 -0.00017 -0.00014 -0.00006 -0.00002 0.00015 0.00016 0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00007 0.00007 0.00003 0.00003 -0.00009 -0.00004 -0.00005 0.00000 0.00030 0.00027 0.00028 0.00025 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00013 -0.00012 0.00002 0.00001 0.00010 0.00009 0.00145 0.00145 0.00138 0.00137 0.00137 0.00130 0.00004 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 2.68433 2.47869 2.93887 2.91975 2.09553 2.09525 2.87305 2.09475 2.09351 2.91781 2.09654 2.09646 2.68560 2.68179 2.65936 2.07350 2.66410 2.07375 2.09076 2.09068 2.08928 2.68744 2.69365 2.06888 2.07228 2.78008 2.68408 2.69188 2.67969 2.69227 2.86831 2.10134 2.66651 2.07437 2.65445 2.06892 2.07209 2.07348 2.09105 2.09093 2.08506 2.12168 1.96941 1.90420 1.90494 1.91252 1.91444 1.85479 1.96623 1.89146 1.89535 1.92187 1.92221 1.86350 1.96859 1.90569 1.90684 1.91258 1.91226 1.85437 2.10863 2.11735 2.05705 2.11660 2.08206 2.08438 2.11941 2.07956 2.08413 1.93711 1.93722 1.94580 1.87771 1.88159 1.88164 2.04957 2.16443 2.06792 2.10492 2.11741 2.06084 2.09971 2.09155 2.09102 2.09098 2.12182 2.07038 2.06200 2.11680 2.10438 2.13313 2.13153 2.01825 2.10626 2.08490 2.09203 2.10091 2.06071 2.12156 2.11038 2.08316 2.08965 2.11644 2.07854 2.08821 1.94117 1.94155 1.94812 1.86616 1.88148 1.88184 2.60165 -0.59491 3.08176 -0.08641 3.13130 1.00034 -1.01776 1.00111 -1.12984 3.13524 -1.01873 3.13350 1.11540 -3.13690 -1.00612 1.01510 -1.01140 1.11937 3.14059 1.01847 -3.13394 -1.11271 -1.44439 1.67783 0.66931 -2.49166 2.71987 -0.44110 1.04359 -1.04368 3.14148 -1.08330 3.11262 1.01459 -3.11147 1.08445 -1.01358 3.11806 -0.04121 -0.00481 3.11910 -3.10139 0.05392 0.02139 -3.10650 -0.02706 3.11991 3.13223 -0.00398 -0.00620 -3.10178 3.12164 0.02607 3.13156 -0.01524 0.04180 -3.10500 -3.11148 -0.01590 -0.02539 3.07019 3.11783 0.00120 -0.02301 -3.13964 -3.14043 -0.00012 0.00043 3.14074 3.13976 -0.00078 -0.00109 3.14156 0.00003 -3.14094 -3.14109 0.00113 -0.00071 3.14104 3.14042 -0.00102 2.09259 -2.11232 -0.00951 -1.04852 1.02975 3.13257 0.00009 3.14106 -3.14021 0.00076 0.00125 -3.14050 -3.14144 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004095 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.933266e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 9 14 3 4 20 21 5 22 23 8 24 25 6 7 10 26 11 27 28 29 30 10 11 31 32 14 15 16 17 18 19 33 17 34 18 35 36 37 38 39 40 1.4205 1.3117 1.5552 1.5451 1.1089 1.1088 1.5204 1.1085 1.1078 1.544 1.1094 1.1094 1.4212 1.4191 1.4073 1.0973 1.4098 1.0974 1.1064 1.1063 1.1056 1.4221 1.4254 1.0948 1.0966 1.4712 1.4204 1.4245 1.418 1.4247 1.5178 1.112 1.411 1.0977 1.4047 1.0948 1.0965 1.0972 1.1065 1.1065 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 8 8 24 3 3 6 5 5 10 5 5 11 4 4 4 28 28 29 1 1 10 6 6 9 7 7 9 14 14 15 17 17 18 1 1 12 12 12 17 12 12 18 13 13 15 13 13 16 13 13 13 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 4 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 6 7 7 10 26 26 11 27 27 28 29 30 29 30 30 10 11 11 9 31 31 9 32 32 15 16 16 18 19 19 12 33 33 17 34 34 18 35 35 15 36 36 16 37 37 38 39 40 39 40 40 121.5655 112.8341 109.1058 109.1476 109.5782 109.6895 106.2708 112.664 108.3718 108.5965 110.112 110.1321 106.7692 112.7949 109.1851 109.2523 109.5833 109.5648 106.2477 120.814 121.3171 117.8601 121.2726 119.2935 119.4262 121.4337 119.1503 119.4114 110.9899 110.9959 111.4855 107.5839 107.8066 107.8098 117.4325 124.0127 118.4823 120.6039 121.3193 118.0761 120.3046 119.8359 119.807 119.8053 121.5707 118.6241 118.144 121.2824 120.5736 122.2187 122.1267 115.6384 120.6793 119.4551 119.8655 120.3738 118.0705 121.5556 120.9159 119.3555 119.7285 121.2627 119.0924 119.6448 111.2193 111.2443 111.6185 106.9234 107.7992 107.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 7 7 3 3 6 6 5 5 26 26 5 5 27 27 1 1 11 11 1 1 10 10 15 15 16 16 14 14 16 16 14 14 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 34 34 12 12 35 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 9 9 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 10 11 12 33 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 10 26 10 26 11 27 11 27 9 31 9 31 9 32 9 32 6 31 6 31 7 32 7 32 1 33 1 33 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 38 39 40 38 39 40 13 36 13 36 13 37 13 149.0659 -34.086 176.5663 -4.9581 179.3993 57.3044 -58.3221 57.3509 -64.744 179.6294 -58.3802 179.5249 63.8984 -179.7364 -57.6513 58.1541 -57.9542 64.1309 179.9363 58.348 -179.5669 -63.7615 -82.7282 96.1686 38.3793 -142.7239 155.8622 -25.241 59.7867 -59.8057 179.9864 -62.074 178.3336 58.1258 -178.2798 62.1278 -58.0801 178.6616 -2.3534 -0.2724 178.7126 -177.7049 3.0798 1.2235 -177.9919 -1.5521 178.7561 179.4642 -0.2276 -0.3565 -177.7169 178.8568 1.4965 179.4214 -0.877 2.3937 -177.9048 -178.2694 -0.9083 -1.4522 175.909 178.6213 0.0533 -1.3345 -179.9025 -179.9328 -0.0077 0.0244 179.9495 179.8955 -0.044 -0.0608 179.9997 0.0048 -179.9605 -179.9636 0.0711 -0.0418 179.9679 179.9268 -0.0634 119.8135 -121.1103 -0.6238 -60.1542 58.922 179.4086 0.0032 179.9684 -179.9216 0.0436 0.0707 -179.9391 -179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.404184 0.000000 5.679395 1.530317 0.000000 7.899517 1.528591 2.524533 0.000000 4.172025 2.513870 1.507371 3.867531 0.000000 3.693859 3.326577 2.500272 4.677228 1.386892 0.000000 3.693773 3.326611 2.499654 4.658015 1.386981 2.416091 0.000000 8.803881 2.520363 3.878186 1.520329 5.033529 5.755413 5.722721 0.000000 1.398345 5.050214 4.281051 6.528388 2.773681 2.416112 2.415979 7.492625 0.000000 2.418984 4.548800 3.781882 5.980386 2.401974 1.394901 2.789655 6.970874 1.394844 0.000000 2.418983 4.548818 3.781543 5.965366 2.402141 2.789862 1.394891 6.943861 1.394829 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3.429484 1.094824 3.917589 2.186641 4.741345 8.704931 8.931357 8.512157 8.730034 10.718956 10.907560 6.559709 7.170125 11.233995 11.414384 12.466796 4.133084 5.071988 3.819792 4.334557 0.000000 5.852047 11.650988 11.184487 13.162215 9.734086 9.451892 8.782424 13.800923 7.059520 8.210011 7.418276 3.450348 2.176620 4.674891 2.174364 3.919464 1.096500 3.434655 2.764903 11.525880 11.121462 11.875154 11.467526 13.736250 13.401339 10.341844 9.232942 13.742350 13.404758 14.882320 8.224455 6.800588 4.755336 2.501413 5.014048 0.000000 4.987970 11.469381 10.718226 12.987529 9.209324 8.428078 8.710888 13.849931 6.385535 7.029653 7.368740 3.446754 2.180311 4.693176 3.912630 2.168355 3.432484 1.097240 2.752309 11.153582 11.341558 11.032084 11.208189 13.226680 13.389389 9.040385 9.506508 13.636388 13.794400 14.915259 6.565885 7.219888 5.617101 5.010338 2.520436 4.341259 0.000000 7.048927 13.538196 12.808502 15.067885 11.292464 10.728747 10.535932 15.897984 8.443516 9.355841 9.132261 4.889869 2.178092 6.337220 4.502576 4.208773 3.289842 2.880048 1.106542 13.333000 13.248518 13.258486 13.158581 15.430891 15.361642 11.472621 11.149894 15.771159 15.702197 16.974499 9.070799 8.685531 6.951195 5.406399 4.983116 3.531207 2.814644 0.000000 7.039831 13.393697 12.828484 14.937930 11.313687 10.627228 10.677919 15.635252 8.451245 9.231986 9.287038 4.890727 2.178348 6.337824 4.508543 4.204152 3.297463 2.872247 1.106467 13.061250 13.096888 13.280641 13.301068 15.308321 15.341827 11.292705 11.379662 15.398467 15.431137 16.730829 8.831576 8.965942 6.954122 5.414484 4.975724 3.543047 2.799488 1.778062 0.000000 7.289712 13.534337 12.973902 15.070281 11.472686 10.991838 10.643119 15.763590 8.649479 9.644691 9.238857 4.902151 2.180663 6.344834 4.075569 4.645531 2.667214 3.477099 1.103363 13.322727 13.118453 13.540607 13.324383 15.541367 15.369627 11.782985 11.199783 15.629608 15.456997 16.854772 9.437933 8.722988 6.731991 4.759426 5.621237 2.410644 3.824162 1.785573 1.785798 0.000000 1.5601657 0.0930534 0.0912487 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= 215 215 215 215 216 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 9462 LenP2D= 29871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.832598557532 -751.972039727167 -0.139441169634 -752.189174472535 -0.217134745368 -752.193463738862 -0.004289266327 -752.205716401316 -0.012252662454 -752.206486296297 -0.000769894980 -752.206583755020 -0.000097458723 -752.206593582613 -0.000009827593 -752.206637866933 -0.000044284320 -752.206637927388 -0.000000060455 -752.206638218342 -0.000000290954 -752.206638330174 -0.000000111832 -752.206638354967 -0.000000024793 -752.206638356309 -0.000000001342 -752.206638356397 -0.000000000089 -752.206638356389 0.000000000008 -752.206638356 16 7.494080453423e+02 -4.201329021607e+03 1.472276247538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66493623e-01 7.26236709e-01 -9.85917458e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 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 -0.014721726 -0.002122706 -0.000117346 0.007315815 -0.004689255 -0.000699064 -0.004679836 -0.003256417 0.000237452 -0.002466765 0.004332450 0.000157825 0.035156432 -0.003560054 0.000216324 -0.010290473 -0.000173711 0.009499976 -0.010206646 0.000163931 -0.009597663 0.006182247 0.002354230 0.000205151 0.001067657 -0.004714203 -0.000032768 0.001411007 -0.000349939 0.017356977 0.001560179 0.000157699 -0.017230048 0.039702586 -0.004507230 0.000070623 -0.016182205 0.003025863 0.002307376 -0.010869865 0.005875122 0.000326906 -0.008115653 0.017666570 -0.000399221 -0.018041094 -0.021672725 -0.001114483 0.004672072 0.011314734 -0.000109060 0.006553790 -0.010920520 -0.000522993 -0.007740976 0.000588832 0.003981551 -0.003120212 0.003037443 0.005504693 -0.003342229 0.003200562 -0.005301155 0.003869942 -0.001172393 0.006066189 0.003995442 -0.000727240 -0.006159925 0.002458049 -0.005523129 0.005566039 0.001918222 -0.005673495 -0.005667230 0.004799394 -0.000244230 0.004857503 0.004813158 -0.000088492 -0.004795671 -0.002045562 0.004685447 0.005399530 -0.002307986 0.004470041 -0.005337554 0.007612408 0.003103759 -0.000141807 -0.005683604 -0.000796817 0.003430515 -0.005695276 -0.000693009 -0.003564707 0.000844086 0.002664453 0.000033372 0.006080112 0.004440049 0.000229798 0.008475135 -0.001717470 0.000140233 -0.004722258 0.004720437 0.000503588 -0.005153819 -0.004138749 0.000316178 -0.006098138 0.000517446 -0.006162657 -0.003793961 -0.005195643 0.000159779 -0.003209448 0.005618358 0.000385775 0.039702586 0.007822576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.226293208312 -752.226330080249 -0.000036871937 -752.226330145683 -0.000000065434 -752.226330178990 -0.000000033307 -752.226330204555 -0.000000025565 -752.226330206007 -0.000000001452 -752.226330206092 -0.000000000085 -752.226330206130 -0.000000000038 -752.226330206114 0.000000000015 -752.226330206 9 7.481494372247e+02 -4.150426911125e+03 1.447560745466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.15969 0.83036 0.87747 0.75929 0.95436 1.00990 0.97136 0.00186 0.24445 0.26607 1.17434 0.81424 0.72767 0.60770 0.86251 0.87051 0.91072 0.07175 0.11885 0.19742 1.17426 0.81416 0.72101 0.69352 0.86518 0.88625 0.92243 0.09400 0.15405 0.23947 1.17431 0.81429 0.72481 0.60604 0.86003 0.88045 0.90938 0.08442 0.11064 0.17596 1.17442 0.81396 0.75658 0.40499 0.90486 0.77069 0.89645 -0.15648 0.15141 -0.22957 1.17439 0.81403 0.75091 0.55007 0.92381 0.78197 0.90803 0.10455 0.24799 0.13419 1.17439 0.81401 0.75013 0.56413 0.91739 0.77728 0.91647 0.09099 0.24807 0.17378 1.17426 0.81436 0.72479 0.68539 0.90888 0.88016 0.91024 0.21287 0.16391 0.22018 1.17439 0.81407 0.76520 0.38329 0.84284 0.81319 0.92121 -0.05715 0.16715 -0.05868 1.17440 0.81401 0.75272 0.55907 0.92323 0.77060 0.91533 0.05611 0.22722 0.18785 1.17437 0.81405 0.75049 0.53687 0.92528 0.77872 0.91263 0.07928 0.25577 0.12138 1.17437 0.81394 0.75651 0.43014 0.90518 0.87309 0.82834 -0.13026 -0.12772 0.03434 1.17445 0.81405 0.76120 0.38784 0.90129 0.85729 0.80115 -0.12039 -0.07869 0.05999 1.17445 0.81399 0.77013 0.54194 0.91899 0.85965 0.79259 0.05225 0.24086 0.22323 1.17440 0.81402 0.75356 0.55142 0.92576 0.86739 0.81240 0.09125 0.16527 0.21424 1.17440 0.81398 0.75447 0.56457 0.93101 0.87108 0.80313 0.08611 0.18333 0.19654 1.17439 0.81405 0.75118 0.55145 0.92052 0.87168 0.82011 0.12656 0.18410 0.20889 1.17439 0.81404 0.75060 0.55558 0.92229 0.87028 0.82055 0.05141 0.16815 0.21849 1.17419 0.81432 0.72334 0.73240 0.87153 0.93194 0.92825 0.14755 0.24676 0.23673 0.51368 0.28161 0.51332 0.28177 0.51245 0.28459 0.51360 0.28264 0.51397 0.29166 0.51405 0.29080 0.51627 0.25160 0.51630 0.25312 0.51077 0.27781 0.51080 0.27784 0.51129 0.27270 0.51334 0.23755 0.51543 0.24846 0.51411 0.27251 0.51533 0.25966 0.51108 0.21502 0.51648 0.25244 0.51568 0.25403 0.50713 0.25964 0.50722 0.25984 0.51121 0.26396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N 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 -0.074818 -0.355701 -0.564335 -0.340328 0.512683 -0.389943 -0.426639 -0.695045 0.234487 -0.380556 -0.348817 0.442075 0.441821 -0.388077 -0.369715 -0.378621 -0.422930 -0.345779 -0.807008 0.204702 0.204913 0.202960 0.203764 0.194370 0.195152 0.232131 0.230575 0.211425 0.211364 0.216014 0.249105 0.236108 0.213379 0.225011 0.273900 0.231077 0.230290 0.233236 0.232947 0.224822 0.00000 -2.00221005e-01 4.36080958e-01 -2.86625489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5089 1.1084 -0.7285 1.4207 -87.5116 -115.0447 -110.1866 -2.5634 -0.2669 -6.6194 16.7361 -10.7971 -5.9390 -2.5634 -0.2669 -6.6194 -146.5442 -30.1834 5.3457 -29.2518 -13.7058 9.6063 -1.2127 -13.4276 0.3911 11.0206 -13573.5518 -699.1342 -498.3389 -181.9284 -113.0352 -101.5236 41.5307 -51.6189 50.3678 -2583.8731 -2555.9858 -192.5270 -94.3255 9.9746 -37.2720 0 -752.2263302 4.521E-9 5.869E-6 12.4428574,-8.0273925,-4.4154649,-1.9058027,-0.1984253,-4.9213303 C01 [X(C18H21N1)] -0.200221 0.436081 -0.2866255 @ -0.000015984 -0.000008679 0.000003721 0.000014550 0.000016816 0.000005949 -0.000006924 -0.000020755 -0.000005596 -0.000011072 -0.000007979 -0.000001999 -0.000002684 0.000002932 0.000007148 0.000007195 0.000000693 -0.000002544 -0.000000204 0.000002895 -0.000001203 0.000003657 0.000009849 0.000006548 0.000026616 -0.000000819 -0.000001574 -0.000014934 0.000003587 -0.000000994 0.000001386 -0.000000453 -0.000001886 -0.000004072 0.000006003 -0.000002723 -0.000001278 0.000016178 -0.000011205 0.000002634 0.000007530 -0.000002085 0.000010657 -0.000004833 -0.000000351 -0.000007696 -0.000004030 0.000003677 -0.000012072 -0.000007721 0.000005214 0.000010060 -0.000007359 0.000002511 0.000002645 -0.000007114 -0.000001975 -0.000001605 -0.000002489 -0.000000267 -0.000001733 -0.000002363 -0.000001493 -0.000000576 0.000003626 -0.000000484 0.000002193 0.000001971 0.000002335 0.000001498 0.000002371 -0.000000156 0.000001787 0.000000806 0.000001899 0.000000623 -0.000000028 -0.000000794 0.000000131 -0.000001743 0.000000706 -0.000000435 -0.000001922 -0.000001424 -0.000001011 -0.000001305 0.000000071 -0.000001001 0.000001255 0.000000039 0.000002729 -0.000000406 -0.000000167 -0.000001112 -0.000000256 0.000002617 -0.000001419 -0.000000549 0.000000409 -0.000001868 -0.000000194 -0.000000383 0.000000405 0.000000450 -0.000001086 0.000001424 -0.000000079 -0.000001627 -0.000001020 0.000001097 -0.000000032 0.000000332 0.000000951 0.000000151 -0.000000125 0.000001111 -0.000001176 -0.000001694 0.000000954 0.000000230 230.19929999999988 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000123473 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23383.inp" -scrdir="/scratch/" chk=000123473-Freq.chk nprocshared=8 mem=21GB #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 000123473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 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 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 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 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 (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| 0.000148 0.000038 0.079142 0.027257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.648613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.4903873396 232 540 232 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.540087 0.000000 5.807537 1.555153 0.000000 8.059824 1.545082 2.582769 0.000000 4.287839 2.559707 1.520355 3.937283 0.000000 3.729777 3.348814 2.558291 4.730391 1.421173 0.000000 3.784915 3.473744 2.562876 4.830473 1.419134 2.432830 0.000000 8.975614 2.572905 3.963029 1.544023 5.132545 5.798790 5.952945 0.000000 1.420453 5.165113 4.389070 6.670003 2.869223 2.457767 2.459132 7.646882 0.000000 2.429302 4.599069 3.857420 6.054783 2.465057 1.407257 2.815360 7.035431 1.422145 0.000000 2.512903 4.688027 3.863526 6.131694 2.467428 2.819120 1.409788 7.158212 1.425417 2.446989 0.000000 2.437690 8.694727 8.078287 10.229087 6.572730 6.130798 5.813205 11.023936 3.752914 4.832043 4.415661 0.000000 5.165909 11.538664 10.920308 13.077652 9.406769 8.866816 8.656774 13.835973 6.553841 7.505056 7.251142 2.864328 0.000000 1.311659 7.241932 6.630731 8.771523 5.136051 4.795296 4.364618 9.591082 2.385111 3.590585 2.982189 1.471152 4.335339 0.000000 3.709305 9.553746 9.040310 11.074876 7.575575 7.283564 6.670218 11.780089 4.885812 6.056753 5.292416 1.420358 2.461299 2.501789 0.000000 2.918226 9.432581 8.719711 10.961353 7.200123 6.541139 6.620934 11.815720 4.336621 5.156856 5.257454 1.424473 2.465753 2.527396 2.446440 0.000000 4.895654 10.936789 10.407455 12.463983 8.926795 8.558558 8.047077 13.160703 6.171062 7.274214 6.655853 2.460421 1.418049 3.800848 1.411046 2.822968 0.000000 4.321336 10.824471 10.124149 12.356638 8.604424 7.931251 7.999431 13.185656 5.740034 6.539117 6.621101 2.454741 1.424674 3.810046 2.815391 1.404681 2.438530 0.000000 6.656109 13.048906 12.429277 14.589237 10.913640 10.342368 10.168068 15.334186 8.054550 8.966707 8.761086 4.382140 1.517845 5.853181 3.857529 3.853243 2.559295 2.556046 0.000000 6.356977 1.108905 2.185656 2.182936 2.783846 3.090183 3.869399 2.804308 5.057605 4.285520 4.875409 8.523386 11.312776 7.117083 9.431715 9.179560 10.779826 10.553638 12.803499 0.000000 6.396206 1.108756 2.186089 2.184261 2.792464 3.730580 3.280888 2.809084 5.072169 4.775389 4.424324 8.364511 11.203679 6.912237 9.086721 9.242230 10.484992 10.612697 12.713369 1.774252 0.000000 6.272568 2.175767 1.108504 2.790467 2.167781 2.737830 3.395116 4.229670 4.891911 4.113485 4.585383 8.643059 11.435306 7.238794 9.708376 9.134119 11.038784 10.532021 12.925581 2.530917 3.090674 0.000000 6.298248 2.178223 1.107840 2.801809 2.167538 3.435678 2.690037 4.241329 4.893132 4.610560 4.087257 8.471453 11.312390 7.022547 9.358195 9.182782 10.735686 10.576782 12.821308 3.091938 2.528710 1.778964 0.000000 8.382795 2.178250 2.803760 1.109444 4.216647 4.815558 5.304904 2.182475 6.993884 6.204718 6.594097 10.662256 13.491023 9.222214 11.609032 11.273908 12.977472 12.672644 14.994225 2.537386 3.096537 2.553101 3.121996 0.000000 8.416258 2.179091 2.808779 1.109402 4.226596 5.253360 4.896399 2.182204 7.008208 6.556368 6.271860 10.538941 13.402934 9.068306 11.333372 11.328632 12.736519 12.725468 14.920605 3.096251 2.537455 3.113999 2.571150 1.774931 0.000000 4.596929 3.375748 2.759363 4.565200 2.179369 1.097250 3.429473 5.585457 3.447023 2.168314 3.916313 6.991637 9.642434 5.723463 8.189373 7.273641 9.421672 8.633223 11.087078 2.895569 4.012623 2.558521 3.772044 4.434441 5.236221 0.000000 4.677491 3.597420 2.765601 4.750766 2.176084 3.428838 1.097381 5.872243 3.449441 3.912411 2.170533 6.491945 9.297588 5.074204 7.200631 7.402014 8.583109 8.745469 10.797367 4.253565 3.243532 3.702856 2.462508 5.338701 4.579023 4.338589 0.000000 8.889906 2.839258 4.285661 2.198163 5.289870 5.696253 6.234889 1.106386 7.620903 6.879407 7.327413 10.936713 13.695612 9.544417 11.728518 11.661909 13.077818 13.011482 15.173320 2.618060 3.170920 4.453038 4.806138 2.548434 3.108545 5.348488 6.335149 0.000000 8.920901 2.839479 4.288588 2.198206 5.297293 6.072420 5.888530 1.106341 7.633411 7.199339 7.036403 10.815011 13.607512 9.394117 11.453284 11.714343 12.836495 13.062437 15.099314 3.165135 2.623571 4.798384 4.465637 3.108776 2.548549 6.033205 5.705187 1.785399 0.000000 10.027423 3.536702 4.780764 2.203824 6.070758 6.762158 6.899266 1.105600 8.679255 8.044219 8.155937 12.101162 14.922242 10.660778 12.860321 12.884990 14.245656 14.261034 16.423417 3.821202 3.825350 4.914724 4.928651 2.530121 2.529525 6.486423 6.742862 1.787338 1.787338 0.000000 2.608577 5.400177 4.743433 6.810186 3.462385 2.186479 3.909853 7.719409 2.164870 1.094808 3.430939 4.836392 7.285827 3.828470 6.142809 4.894311 7.234796 6.206272 8.683377 4.918248 5.653440 4.838436 5.574254 6.860296 7.408657 2.515515 5.006688 7.434125 7.945203 8.719390 0.000000 2.774350 5.526556 4.736475 6.919266 3.455211 3.914931 2.174479 7.910761 2.188232 3.443323 1.096608 4.108413 6.848480 2.794422 4.770579 5.109995 6.127495 6.387716 8.335252 5.808202 5.120140 5.520357 4.775442 7.461279 6.942941 5.011951 2.494397 8.154697 7.679725 8.892610 4.337514 0.000000 2.123261 6.931315 6.445622 8.437091 5.031002 4.956041 4.078632 9.180311 2.661769 3.961764 2.769320 2.194644 4.909749 1.111982 2.668218 3.491548 4.076934 4.648894 6.403419 6.898858 6.447554 7.194548 6.747721 9.006380 8.668328 5.952852 4.619319 9.202656 8.869303 10.246933 4.417594 2.354830 0.000000 4.019330 9.247251 8.829782 10.737002 7.431627 7.316803 6.419977 11.376577 4.964913 6.215867 5.114575 2.180774 3.452284 2.710431 1.097711 3.442443 2.176841 3.913099 4.734832 9.194895 8.670523 9.596513 9.079844 11.359766 10.942121 8.275545 6.824470 11.380586 10.960409 12.446625 6.461283 4.476785 2.403181 0.000000 2.585411 8.997829 8.211485 10.502626 6.709807 5.916706 6.301501 11.416837 3.928084 4.525424 5.022300 2.166905 3.465213 2.725066 3.429484 1.094825 3.917590 2.186641 4.741345 8.704931 8.931357 8.512156 8.730034 10.718955 10.907560 6.559709 7.170124 11.233994 11.414384 12.466796 4.133084 5.071987 3.819793 4.334557 0.000000 5.852047 11.650987 11.184487 13.162215 9.734086 9.451892 8.782424 13.800923 7.059520 8.210011 7.418276 3.450347 2.176620 4.674891 2.174364 3.919463 1.096500 3.434655 2.764902 11.525880 11.121462 11.875153 11.467525 13.736249 13.401339 10.341844 9.232942 13.742350 13.404758 14.882320 8.224455 6.800588 4.755336 2.501413 5.014048 0.000000 4.987970 11.469381 10.718226 12.987529 9.209324 8.428078 8.710889 13.849931 6.385535 7.029654 7.368739 3.446753 2.180312 4.693176 3.912631 2.168354 3.432484 1.097240 2.752309 11.153583 11.341558 11.032084 11.208188 13.226680 13.389389 9.040385 9.506509 13.636387 13.794400 14.915259 6.565885 7.219888 5.617101 5.010339 2.520436 4.341259 0.000000 7.048927 13.538196 12.808502 15.067885 11.292464 10.728746 10.535932 15.897984 8.443516 9.355841 9.132261 4.889869 2.178092 6.337220 4.502576 4.208772 3.289842 2.880048 1.106542 13.333000 13.248518 13.258485 13.158580 15.430891 15.361642 11.472621 11.149894 15.771159 15.702197 16.974499 9.070799 8.685531 6.951195 5.406399 4.983116 3.531207 2.814644 0.000000 7.039831 13.393697 12.828484 14.937930 11.313687 10.627228 10.677919 15.635252 8.451245 9.231986 9.287037 4.890727 2.178348 6.337824 4.508543 4.204151 3.297464 2.872247 1.106467 13.061250 13.096888 13.280640 13.301067 15.308321 15.341827 11.292705 11.379662 15.398466 15.431137 16.730829 8.831577 8.965942 6.954122 5.414484 4.975724 3.543047 2.799487 1.778062 0.000000 7.289712 13.534337 12.973902 15.070281 11.472686 10.991837 10.643119 15.763590 8.649479 9.644691 9.238856 4.902151 2.180662 6.344834 4.075570 4.645531 2.667214 3.477099 1.103363 13.322727 13.118453 13.540607 13.324383 15.541367 15.369627 11.782985 11.199783 15.629607 15.456997 16.854772 9.437934 8.722988 6.731991 4.759426 5.621237 2.410643 3.824162 1.785573 1.785799 0.000000 C18H21N 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 0 230.19929999999988 AuxInfo=1/0/N:8,19,4,2,3,17,18,15,16,6,7,10,11,14,13,5,12,9,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40N2CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s5;s4;s1;s6s9;s7s9;;;s1s12;s12;s12;s13s15;s13s16;s13;s2;s2;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5601654 0.0930534 0.0912487 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= 12246 NPrTT= 61887 LenC2= 9462 LenP2D= 29871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.888750256252 -752.014231703286 -0.125481447034 -752.199616523144 -0.185384819858 -752.208081714010 -0.008465190866 -752.225235549177 -0.017153835167 -752.226080495668 -0.000844946490 -752.226158523036 -0.000078027369 -752.226172753353 -0.000014230317 -752.226176563517 -0.000003810164 -752.226289818654 -0.000113255137 -752.226289931501 -0.000000112848 -752.226290030118 -0.000000098616 -752.226290134897 -0.000000104779 -752.226290144349 -0.000000009452 -752.226290145027 -0.000000000678 -752.226290145059 -0.000000000032 -752.226290145072 -0.000000000013 -752.226290145 17 7.481496784396e+02 -4.150427332586e+03 1.447560976662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606340. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D+03 2.44D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.90D+02 3.10D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.80D-01 5.78D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.43D-04 1.08D-03. 66 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.66D-08 9.92D-06. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.36D-12 9.85D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.93D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.738 16.712 173.787 -15.434 18.254 123.842 682.443 55.156 361.773 -37.225 60.853 213.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.500S 2017-08-27T09:34:39.000+02:00 -13.99496 -9.94106 -9.93218 -9.92137 -9.91431 -9.91059 -9.90863 -9.90655 -9.90479 -9.90346 -9.90254 -9.90123 -9.89924 -9.89803 -9.89573 -9.89428 -9.88938 -9.88893 -9.87967 -0.85094 -0.78230 -0.76830 -0.72228 -0.70942 -0.68212 -0.67569 -0.67096 -0.64554 -0.62385 -0.58106 -0.55677 -0.54870 -0.54518 -0.52130 -0.51322 -0.49927 -0.46425 -0.44630 -0.42348 -0.41701 -0.40744 -0.40098 -0.39789 -0.38350 -0.37765 -0.37629 -0.37297 -0.36836 -0.36794 -0.35477 -0.34348 -0.33967 -0.33717 -0.32711 -0.31549 -0.31077 -0.30514 -0.29637 -0.29484 -0.28953 -0.28190 -0.27600 -0.27563 -0.23385 -0.22824 -0.22223 -0.20623 -0.18314 -0.08610 -0.03914 -0.03325 -0.02051 0.01311 0.08604 0.08929 0.09283 0.09586 0.09888 0.10297 0.10632 0.11421 0.12485 0.13180 0.13557 0.14324 0.14508 0.15282 0.15617 0.15915 0.16246 0.16456 0.16836 0.17066 0.17586 0.17836 0.18488 0.18539 0.18757 0.19046 0.20233 0.20324 0.21571 0.22242 0.22940 0.23652 0.24515 0.24598 0.25428 0.25629 0.26763 0.27096 0.27720 0.27971 0.28380 0.29941 0.30042 0.31254 0.32095 0.32799 0.32876 0.33284 0.33503 0.33889 0.34303 0.35090 0.35639 0.36206 0.36245 0.36480 0.37531 0.38105 0.38714 0.38795 0.39303 0.39776 0.40097 0.40328 0.40567 0.41066 0.42247 0.43148 0.43246 0.43704 0.43897 0.44370 0.45384 0.45903 0.46932 0.48288 0.48766 0.50022 0.51579 0.52602 0.53476 0.54869 0.56289 0.57444 0.58184 0.61276 0.62265 0.63249 0.63651 0.64758 0.65809 0.66865 0.67004 0.69838 0.70368 0.73159 0.75872 0.76432 0.77883 0.81615 0.85942 0.87246 0.90144 0.91270 0.92243 0.92592 0.93942 0.95536 0.96943 0.97492 0.99372 1.00592 1.00792 1.02678 1.02792 1.04570 1.05489 1.05908 1.06148 1.07889 1.08997 1.10029 1.10089 1.10822 1.14187 1.15924 1.17879 1.19489 1.20416 1.20848 1.23059 1.26288 1.29549 1.31470 1.35771 1.37998 1.42965 1.45787 1.48889 1.53110 22.30007 22.35749 22.51365 22.51670 22.55925 22.57321 22.58174 22.58770 22.61753 22.64280 22.64855 22.67104 22.67732 22.68738 22.71421 22.72130 22.78297 22.78946 31.56733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N 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 -0.074781 -0.355576 -0.564408 -0.340326 0.512533 -0.389876 -0.426490 -0.695015 0.234404 -0.380453 -0.348856 0.442138 0.442079 -0.388130 -0.369726 -0.378732 -0.422962 -0.345890 -0.807059 0.204665 0.204873 0.202978 0.203765 0.194361 0.195143 0.232145 0.230510 0.211416 0.211355 0.216009 0.249072 0.236108 0.213435 0.224994 0.273946 0.231072 0.230285 0.233231 0.232944 0.224819 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 N C C C C C C C C C C C C C C C C C C -0.074781 0.053962 -0.157665 0.049178 0.512533 -0.157731 -0.195981 -0.056235 0.234404 -0.131381 -0.112747 0.442138 0.442079 -0.174695 -0.144732 -0.104786 -0.191891 -0.115604 -0.116065 0.00000 1.95830332e-01 5.23104853e-01 2.20400469e-02 4.30737615e+02 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