Gaussian 09 GINC-KIMIK2072 CBGUSER 000112128 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11851.inp" -scrdir="/scratch/" chk=000112128.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 000112128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 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 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 1 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 10 13 34 11 35 36 15 5 6 8 9 7 16 17 10 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 37 38 15 39 40 1.4969 1.4934 1.0264 1.4849 1.0155 1.016 1.1558 1.5519 1.551 1.5432 1.5424 1.5434 1.1057 1.1084 1.5347 1.1106 1.1063 1.5502 1.5334 1.1192 1.0949 1.0946 1.0949 1.0943 1.0956 1.095 1.1206 1.1131 1.1113 1.1216 1.0959 1.0962 1.0945 1.5431 1.1136 1.1117 1.4511 1.119 1.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 11 11 35 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 11 11 12 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 6 6 27 2 2 2 7 7 29 7 7 7 31 31 32 1 1 1 14 14 37 13 13 13 15 15 39 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 34 34 35 36 36 6 8 9 8 9 9 7 16 17 16 17 17 10 18 19 18 19 19 11 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 14 37 38 37 38 38 15 39 40 39 40 40 111.8037 109.8253 109.5825 110.7363 110.6204 106.7052 112.5502 109.5568 108.3032 108.0705 109.7455 108.5439 114.9307 109.3014 107.9406 110.3835 109.6149 104.0859 114.055 108.7274 109.4174 108.9729 109.7856 105.5268 110.3504 110.9853 108.8054 110.5461 108.2846 107.7756 111.2779 111.6061 111.7566 107.2063 107.1479 107.598 111.6923 111.2397 111.8532 107.2349 107.5597 107.0013 109.2169 112.7243 107.7676 109.7258 110.2339 107.1288 115.1873 108.259 107.35 110.3558 109.4217 105.8169 111.7997 111.1598 111.7981 107.3641 107.3085 107.1548 107.5627 109.1159 113.6896 109.487 110.2023 106.7394 111.1761 109.3235 110.6801 110.227 110.0881 105.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 3 3 15 15 14 14 29 29 -1 -2 180.1957 estimate D2E/DX2|estimate D2E/DX2 180.0208 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 13 13 13 34 34 34 10 10 10 34 34 34 35 35 35 36 36 36 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 1 1 1 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 27 28 6 27 28 14 37 38 14 37 38 7 29 30 7 29 30 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 20 11 12 20 11 12 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 15 39 40 15 39 40 15 39 40 174.0964 51.8541 -66.148 52.2288 -70.0134 171.9844 167.0963 48.4095 -70.5994 -70.8967 170.4165 51.4077 -52.4163 -176.4679 69.7178 65.6735 -58.3781 -172.1924 55.9714 -68.7623 178.6286 -64.2893 170.977 58.3679 177.482 52.7484 -59.8607 57.2361 179.0576 -66.1582 178.3501 -59.8284 54.9558 -63.4501 58.3714 173.1556 -59.1979 -178.9126 60.5443 177.8463 58.1316 -62.4115 58.8809 -60.8338 178.6231 59.3975 179.1808 -61.2241 -177.3798 -57.5966 61.9985 -59.474 60.3093 179.9044 -108.9978 128.1013 9.6746 15.1666 -107.7343 133.839 129.2488 6.3479 -112.0788 167.7751 -68.1983 49.5524 46.089 170.1156 -72.1337 -69.0302 54.9964 172.7471 164.9729 -72.0855 43.9594 -71.87 51.0715 167.1165 45.9832 168.9247 -75.0304 61.2413 -58.7244 -178.4229 -61.5466 178.4877 58.7892 -179.7113 60.323 -59.3755 -175.4878 -53.5666 61.833 -57.0398 64.8815 -179.719 60.0741 -178.0047 -62.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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= 9870 NPrTT= 48595 LenC2= 8907 LenP2D= 28709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.84D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00199 0.00231 0.00240 0.00264 0.00318 0.00364 0.00408 0.00453 0.00531 0.00590 0.00879 0.01783 0.02349 0.03197 0.03430 0.03527 0.03710 0.03891 0.04247 0.04334 0.04413 0.04615 0.04653 0.04729 0.05031 0.05161 0.05205 0.05294 0.05322 0.05349 0.05407 0.05416 0.05444 0.05480 0.05485 0.05498 0.05543 0.05972 0.08003 0.08692 0.08885 0.09072 0.09084 0.09979 0.11627 0.12435 0.12602 0.12691 0.12926 0.13226 0.14794 0.15259 0.15685 0.15867 0.15958 0.15983 0.16000 0.16001 0.16004 0.16013 0.16024 0.16060 0.16209 0.16271 0.16321 0.16728 0.17484 0.21718 0.21922 0.22223 0.22910 0.23065 0.23344 0.24531 0.27580 0.27750 0.27908 0.28226 0.28322 0.28490 0.29117 0.30220 0.30394 0.31129 0.31563 0.31628 0.31866 0.32137 0.32207 0.32255 0.32432 0.32489 0.32523 0.32706 0.32835 0.32924 0.33183 0.33241 0.33714 0.34114 0.34168 0.34210 0.34248 0.34285 0.34302 0.34321 0.34389 0.35099 0.38045 0.43456 0.45033 0.46122 1.15225 RFO step: Lambda=-1.04275590D-08. 1 2 0.00087434 0.00000045 0.00000029 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.80227 2.78686 1.94908 2.78474 1.93646 1.93405 2.25539 2.96237 2.95114 2.93663 2.93650 2.95158 2.09933 2.09599 2.91560 2.09352 2.09897 2.95650 2.92297 2.09973 2.09127 2.09071 2.08970 2.09089 2.09127 2.08943 2.11311 2.09081 2.09527 2.09327 2.09344 2.08913 2.09160 2.93467 2.08952 2.11031 2.78149 2.08912 2.09368 2.00278 1.93565 1.94674 1.99998 2.00425 1.95463 1.96139 1.91507 1.88761 1.88804 1.92421 1.88622 2.04755 1.89830 1.86261 1.90029 1.90307 1.84105 2.02154 1.90536 1.89440 1.88193 1.90340 1.84973 1.93780 1.94149 1.90538 1.93302 1.86605 1.87733 1.93420 1.93047 1.95501 1.88310 1.88214 1.87618 1.92838 1.93773 1.95130 1.88191 1.87659 1.88529 1.92439 1.95978 1.87688 1.92480 1.91504 1.86100 2.04046 1.88103 1.88377 1.89405 1.90307 1.85271 1.93236 1.93824 1.94941 1.87922 1.88501 1.87685 1.90702 1.88887 1.98961 1.90269 1.90782 1.86590 1.96773 1.89702 1.91795 1.91494 1.89543 1.86821 3.13465 3.15853 -3.10796 1.02131 -1.02057 0.94979 -1.20412 3.03718 2.98250 0.91280 -1.16062 -1.08089 3.13259 1.05916 -1.05238 3.09339 1.09926 1.24671 -0.89072 -2.88484 1.01403 -1.15126 -3.12972 -1.08734 3.03056 1.05210 -3.14106 0.97684 -1.00162 1.21075 -2.94503 -0.93633 -2.95553 -0.82812 1.18058 -0.89641 1.23099 -3.04349 -0.96190 -3.04960 1.14092 -3.10723 1.08825 -1.00441 1.09270 -0.99501 -3.08768 1.09633 -3.09972 -0.99298 -3.03605 -0.94891 1.15783 -0.97581 1.11132 -3.06512 -1.81931 2.30266 0.23364 0.34498 -1.81623 2.39793 2.34534 0.18413 -1.88489 -3.00739 -0.83326 1.21168 1.13597 -2.97309 -0.92815 -0.86505 1.30908 -2.92916 3.03415 -1.11837 0.89246 -1.08300 1.04767 3.05849 0.95741 3.08808 -1.18428 1.02638 -1.06033 3.12779 -1.13755 3.05893 0.96387 3.11218 1.02548 -1.06959 -3.12149 -0.99444 1.04468 -1.06043 1.06662 3.10575 0.97347 3.10052 -1.14354 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00007 -0.00006 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0.00001 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 0.00004 0.00006 -0.00011 -0.00002 0.00001 0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00005 -0.00003 0.00003 0.00004 0.00004 -0.00008 0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00003 0.00003 -0.00010 -0.00009 0.00017 0.00024 0.00019 0.00001 0.00009 0.00004 0.00073 0.00069 0.00063 0.00088 0.00085 0.00078 -0.00052 -0.00057 -0.00058 -0.00055 -0.00060 -0.00060 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 -0.00020 -0.00023 -0.00020 -0.00014 -0.00017 -0.00014 -0.00018 -0.00021 -0.00018 0.00054 0.00053 0.00054 0.00051 0.00050 0.00051 0.00052 0.00051 0.00052 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00021 -0.00020 -0.00021 -0.00009 -0.00003 0.00000 -0.00008 -0.00001 0.00001 -0.00013 -0.00006 -0.00004 -0.00027 -0.00032 -0.00031 -0.00027 -0.00032 -0.00031 -0.00025 -0.00030 -0.00029 0.00005 0.00014 0.00017 -0.00003 0.00006 0.00009 -0.00003 0.00006 0.00009 -0.00007 -0.00009 -0.00007 -0.00002 -0.00005 -0.00003 -0.00006 -0.00008 -0.00006 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00011 0.00005 0.00005 -0.00001 0.00002 0.00000 -0.00008 0.00008 -0.00001 0.00001 0.00003 -0.00003 -0.00006 -0.00006 0.00010 0.00002 0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00006 0.00002 -0.00007 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00003 0.00005 0.00009 -0.00011 0.00000 -0.00007 0.00004 -0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00006 -0.00003 0.00003 0.00005 0.00003 -0.00008 0.00001 -0.00002 0.00002 -0.00006 0.00001 0.00003 0.00002 -0.00013 -0.00013 0.00022 0.00032 0.00025 0.00001 0.00011 0.00004 0.00050 0.00046 0.00040 0.00070 0.00067 0.00061 -0.00042 -0.00053 -0.00056 -0.00041 -0.00052 -0.00055 0.00029 0.00035 0.00035 0.00028 0.00034 0.00034 0.00027 0.00033 0.00034 -0.00023 -0.00023 -0.00018 -0.00018 -0.00017 -0.00013 -0.00019 -0.00018 -0.00014 0.00047 0.00045 0.00046 0.00051 0.00050 0.00051 0.00049 0.00047 0.00048 -0.00011 -0.00010 -0.00012 -0.00019 -0.00019 -0.00020 -0.00018 -0.00018 -0.00019 -0.00124 -0.00124 -0.00124 -0.00134 -0.00134 -0.00134 -0.00134 -0.00134 -0.00135 -0.00047 -0.00053 -0.00050 -0.00050 -0.00057 -0.00053 -0.00048 -0.00054 -0.00051 -0.00008 0.00007 0.00008 -0.00010 0.00005 0.00006 -0.00008 0.00007 0.00008 0.00021 0.00018 0.00020 0.00026 0.00024 0.00026 0.00022 0.00020 0.00022 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 2.80226 2.78680 1.94907 2.78471 1.93645 1.93405 2.25538 2.96231 2.95117 2.93662 2.93650 2.95158 2.09934 2.09599 2.91557 2.09351 2.09897 2.95650 2.92299 2.09972 2.09126 2.09070 2.08969 2.09088 2.09127 2.08943 2.11310 2.09082 2.09526 2.09329 2.09345 2.08913 2.09161 2.93470 2.08952 2.11033 2.78146 2.08913 2.09368 2.00289 1.93570 1.94680 1.99997 2.00427 1.95463 1.96131 1.91515 1.88761 1.88805 1.92425 1.88619 2.04749 1.89825 1.86271 1.90031 1.90309 1.84103 2.02156 1.90538 1.89441 1.88191 1.90334 1.84975 1.93773 1.94149 1.90539 1.93305 1.86607 1.87732 1.93421 1.93044 1.95497 1.88313 1.88215 1.87620 1.92837 1.93773 1.95127 1.88192 1.87662 1.88529 1.92434 1.95978 1.87692 1.92475 1.91507 1.86104 2.04051 1.88112 1.88366 1.89405 1.90301 1.85274 1.93233 1.93828 1.94945 1.87923 1.88500 1.87679 1.90699 1.88889 1.98966 1.90273 1.90774 1.86591 1.96770 1.89704 1.91789 1.91494 1.89547 1.86824 3.13452 3.15840 -3.10774 1.02163 -1.02032 0.94980 -1.20401 3.03722 2.98300 0.91327 -1.16022 -1.08019 3.13326 1.05977 -1.05279 3.09286 1.09870 1.24630 -0.89123 -2.88539 1.01431 -1.15091 -3.12937 -1.08706 3.03090 1.05244 -3.14079 0.97717 -1.00129 1.21051 -2.94526 -0.93651 -2.95571 -0.82829 1.18045 -0.89660 1.23081 -3.04363 -0.96143 -3.04915 1.14138 -3.10671 1.08875 -1.00391 1.09318 -0.99454 -3.08719 1.09623 -3.09982 -0.99309 -3.03624 -0.94910 1.15762 -0.97600 1.11114 -3.06531 -1.82055 2.30143 0.23240 0.34364 -1.81757 2.39658 2.34400 0.18278 -1.88624 -3.00786 -0.83379 1.21118 1.13547 -2.97365 -0.92868 -0.86553 1.30854 -2.92968 3.03407 -1.11830 0.89253 -1.08310 1.04772 3.05855 0.95734 3.08815 -1.18420 1.02659 -1.06014 3.12799 -1.13728 3.05917 0.96412 3.11241 1.02568 -1.06937 -3.12158 -0.99452 1.04461 -1.06049 1.06658 3.10571 0.97340 3.10046 -1.14359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003563 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740448e-08 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 1 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 10 13 34 11 35 36 15 5 6 8 9 7 16 17 10 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 37 38 15 39 40 1.4829 1.4747 1.0314 1.4736 1.0247 1.0235 1.1935 1.5676 1.5617 1.554 1.5539 1.5619 1.1109 1.1092 1.5429 1.1078 1.1107 1.5645 1.5468 1.1111 1.1067 1.1064 1.1058 1.1065 1.1067 1.1057 1.1182 1.1064 1.1088 1.1077 1.1078 1.1055 1.1068 1.553 1.1057 1.1167 1.4719 1.1055 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 11 11 35 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 11 11 12 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 6 6 27 2 2 2 7 7 29 7 7 7 31 31 32 1 1 1 14 14 37 13 13 13 15 15 39 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 34 34 35 36 36 6 8 9 8 9 9 7 16 17 16 17 17 10 18 19 18 19 19 11 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 14 37 38 37 38 38 15 39 40 39 40 40 114.751 110.9045 111.5402 114.5903 114.8353 111.9919 112.3796 109.7256 108.1524 108.1767 110.2493 108.0722 117.3157 108.7648 106.7199 108.8786 109.0379 105.4843 115.8255 109.1689 108.5412 107.8266 109.0566 105.9818 111.0277 111.2391 109.17 110.7538 106.9169 107.563 110.8215 110.6079 112.0136 107.8938 107.8389 107.497 110.4879 111.0239 111.801 107.8254 107.5206 108.0189 110.2596 112.287 107.5374 110.2827 109.7237 106.6277 116.9097 107.775 107.9318 108.5209 109.0381 106.1524 110.716 111.0532 111.6928 107.6713 108.0032 107.5354 109.2643 108.2242 113.9961 109.0164 109.3101 106.9083 112.7424 108.6912 109.8904 109.7178 108.6003 107.0407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 3 15 14 29 -1 179.6024 -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 13 13 13 34 34 34 10 10 10 34 34 34 35 35 35 36 36 36 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 1 1 1 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 6 27 28 6 27 28 14 37 38 14 37 38 7 29 30 7 29 30 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 20 11 12 20 11 12 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 15 39 40 15 39 40 15 39 -178.073 58.5167 -58.4744 54.419 -68.9913 174.0176 170.8848 52.2997 -66.4989 -61.9306 179.4842 60.6856 -60.2967 177.238 62.983 71.431 -51.0344 -165.2893 58.0994 -65.9624 -179.3198 -62.3 173.6381 60.2808 -179.9695 55.9686 -57.3887 69.3708 -168.7379 -53.6476 -169.3392 -47.4478 67.6424 -51.3606 70.5307 -174.379 -55.1125 -174.7294 65.3698 -178.031 62.3521 -57.5487 62.6069 -57.01 -176.9108 62.8153 -177.6006 -56.8933 -173.9529 -54.3688 66.3385 -55.91 63.6741 -175.6186 -104.2387 131.933 13.3867 19.7658 -104.0626 137.3911 134.3782 10.5498 -107.9965 -172.3107 -47.7423 69.4243 65.0862 -170.3454 -53.1789 -49.5637 75.0048 -167.8287 173.844 -64.0778 51.134 -62.0511 60.0271 175.2389 54.8558 176.934 -67.8543 58.8073 -60.7523 179.2094 -65.1767 175.2638 55.2254 178.315 58.7554 -61.2829 -178.8484 -56.9773 59.8559 -60.7582 61.1129 177.9461 55.7758 177.6469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125680 0.000000 4.843890 8.456983 0.000000 3.871681 4.753395 8.493585 0.000000 4.522457 3.879207 8.807986 1.551923 0.000000 2.471465 4.469762 7.267531 1.550967 2.580712 0.000000 4.846808 2.562709 9.071260 2.609597 1.543437 3.097053 0.000000 4.965740 5.349071 9.755456 1.543191 2.528489 2.504348 3.114647 0.000000 4.325748 6.080764 8.573101 1.542426 2.508190 2.530016 3.926582 2.504897 0.000000 1.496854 4.461026 5.924067 2.588684 3.086492 1.534706 3.637603 3.908545 3.087068 0.000000 4.514574 1.484907 8.142680 3.593667 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3.635552 5.232139 5.810589 4.096793 6.463548 6.504281 5.191858 2.673414 5.941883 7.943201 1.105726 2.180218 2.776830 5.250040 6.723288 4.258798 4.587178 6.580767 7.372915 6.519630 6.860164 6.241387 5.113425 4.600410 3.032514 2.421593 6.148683 4.885189 8.125046 8.499332 8.546160 2.979124 6.972961 7.799806 0.000000 2.182073 5.661752 3.592298 5.393529 5.528827 4.283078 5.842925 6.740894 5.703116 2.873990 4.939692 7.251801 1.116729 2.192199 2.747826 4.858762 6.519486 4.793407 4.425356 6.073742 7.584709 7.017913 6.906556 6.702003 5.936002 5.078857 2.722372 3.213578 5.046339 3.895175 7.368097 7.996539 7.703728 2.515497 5.880080 6.568235 1.785489 0.000000 2.678813 7.390808 3.212595 6.430138 7.183365 4.945272 7.458969 7.344027 6.771157 4.028981 6.875534 8.996180 2.175829 1.105516 2.118174 6.894406 8.210816 4.768445 5.054453 7.238070 8.383053 7.198072 7.412607 7.877274 6.518302 6.497987 4.698639 4.139565 7.379406 5.777190 9.420939 9.542491 9.387095 3.019332 7.184657 8.406269 2.504690 3.097643 0.000000 2.721414 6.279113 3.200522 6.548754 6.952225 5.078143 6.913875 7.529314 7.168973 4.159564 6.021566 8.380046 2.193158 1.107925 2.105777 6.607437 8.042383 5.220037 4.874932 6.753821 8.549561 7.623160 7.422200 8.247078 7.175641 6.854396 4.512985 4.651007 6.493556 4.958613 8.774131 9.082425 8.610555 2.523681 6.099133 7.263282 3.098393 2.563671 1.779758 0.000000 0.7879509 0.2224552 0.1859228 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= 196 196 196 196 196 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 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= 9870 NPrTT= 48595 LenC2= 8854 LenP2D= 28431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.69D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 195 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -635.208175882216 -635.298428708365 -0.090252826149 -635.523620214455 -0.225191506090 -634.901613900057 0.622006314398 -635.512842865147 -0.611228965090 -635.593635201029 -0.080792335883 -635.593784484334 -0.000149283304 -635.593856635155 -0.000072150821 -635.593868014820 -0.000011379665 -635.593581296438 0.000286718383 -635.593581685148 -0.000000388711 -635.593581461804 0.000000223345 -635.593581749704 -0.000000287900 -635.593581756130 -0.000000006426 -635.593581756260 -0.000000000129 -635.593581756310 -0.000000000050 -635.593581756302 0.000000000008 -635.593581756 17 6.326249711709e+02 -3.515156976130e+03 1.227153651305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 402653184 MDV= 200497105 LenX= 200497105 LenY= 200456664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05358467e+00 -8.15885257e-01 -9.26106399e-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 7 7 7 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 1 1 -0.001963148 0.005259582 0.018435087 -0.000472121 -0.001578714 0.009346516 0.060906417 0.037615945 0.046745885 -0.002041091 -0.004367463 -0.000035005 -0.002328775 -0.003903435 0.003258909 0.000345404 -0.002421781 0.001509493 0.000022403 0.000795833 0.001157293 -0.000985595 0.000084070 0.001221207 0.001896565 -0.001221533 -0.001144580 0.007786975 -0.004140014 -0.003125315 0.012389876 0.004283414 -0.002820890 -0.002137146 -0.000638825 -0.003266708 -0.003789298 -0.009233923 -0.003582896 -0.002179961 -0.009935599 -0.008935899 -0.047887082 -0.031770317 -0.043035892 0.002853547 0.002121938 0.000848565 -0.000597766 -0.001866363 -0.001296922 0.000663279 0.000862791 0.002453988 -0.000168074 0.002770859 -0.001344424 -0.000232209 0.003709591 0.005337640 -0.006142071 -0.002585362 0.004266651 0.004675589 -0.005121215 -0.003396382 -0.001369705 0.004444287 -0.005417708 -0.007179630 -0.001358639 0.003042669 0.003372116 -0.005421305 -0.003929788 0.002433153 0.002312276 0.005589835 0.006894168 -0.006957985 -0.000260463 0.001327221 0.003061313 -0.004452055 -0.000885621 -0.001425327 -0.002300643 -0.012624415 0.006685504 -0.001919136 0.000087787 0.001085508 0.007442759 -0.003562303 -0.004803430 -0.001903124 -0.002487688 0.006728724 -0.005211579 -0.000979620 0.001501931 -0.005754592 0.008079807 -0.004025605 -0.011704438 -0.010040264 0.009564343 0.002116178 -0.000854274 0.000020704 -0.005840312 -0.000143660 0.001743664 0.000076467 -0.002555465 0.007390399 0.003163420 -0.000127328 0.000734161 0.004666188 0.060906417 0.011214232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -635.607989797388 -635.608040544046 -0.000050746658 -635.608131291750 -0.000090747704 -635.608131010767 0.000000280982 -635.608131921229 -0.000000910462 -635.608131902254 0.000000018975 -635.608132038685 -0.000000136431 -635.608132041027 -0.000000002341 -635.608132041118 -0.000000000091 -635.608132041091 0.000000000027 -635.608132041 10 6.321076620959e+02 -3.488040488870e+03 1.213963104932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 402653184 MDV= 200497105 LenX= 200497105 LenY= 200456664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.011811 -13.992812 -13.972815 -9.947981 -9.945585 -9.941546 -9.924139 -9.919475 -9.916737 -9.899926 -9.895060 -9.890312 -9.885193 -9.883922 -9.883649 -0.838890 -0.831501 -0.799854 -0.753052 -0.722624 -0.700035 -0.655129 -0.618153 -0.612921 -0.593990 -0.584387 -0.558862 -0.514000 -0.476621 -0.469156 -0.455201 -0.449159 -0.425669 -0.421410 -0.413564 -0.400510 -0.393424 -0.381507 -0.374675 -0.369863 -0.362688 -0.355107 -0.345626 -0.337813 -0.336109 -0.325457 -0.318156 -0.314741 -0.303319 -0.298835 -0.295518 -0.293578 -0.288821 -0.285658 -0.274298 -0.268389 -0.266126 -0.181879 -0.175198 -0.012132 -0.006661 0.041134 0.057371 0.064505 0.073065 0.082357 0.091672 0.098953 0.102130 0.112196 0.112569 0.118572 0.126181 0.127583 0.128908 0.135917 0.140655 0.146545 0.148982 0.154030 0.158252 0.166139 0.168552 0.170098 0.177912 0.182333 0.190840 0.194431 0.196594 0.202170 0.205163 0.208728 0.219201 0.225527 0.229589 0.236434 0.240600 0.249932 0.251853 0.258272 0.266864 0.277708 0.282667 0.297640 0.304400 0.319033 0.327533 0.336226 0.344356 0.347584 0.351463 0.359594 0.362018 0.372069 0.374214 0.375535 0.387314 0.393309 0.403638 0.414555 0.419907 0.425511 0.433612 0.454406 0.467299 0.477494 0.484947 0.494172 0.501283 0.523889 0.525350 0.538319 0.554049 0.580446 0.593507 0.608166 0.626352 0.642886 0.647375 0.671601 0.711300 0.757033 0.776326 0.797707 0.805286 0.857806 0.868946 0.882201 0.888906 0.915717 0.933885 0.942525 0.954757 0.965094 0.971865 0.984185 0.998452 1.007947 1.017411 1.040635 1.043632 1.058141 1.075833 1.082596 1.103470 1.114564 1.118961 1.127862 1.146853 1.158201 1.175252 1.189935 1.216333 1.219687 1.253505 1.264341 1.298275 1.308119 1.326091 1.343348 1.367996 1.409850 1.424005 1.492326 1.598057 22.442276 22.487683 22.525159 22.559012 22.604156 22.626891 22.637919 22.646395 22.657103 22.682057 22.692878 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15936 0.83097 0.83271 0.77436 0.93576 1.09535 1.01025 0.12375 0.27728 0.24237 1.15928 0.83122 0.83289 0.73527 1.10186 1.03764 0.94374 0.38977 0.34610 0.17386 1.16044 0.82963 0.95337 0.74685 0.97978 0.84477 0.88494 0.18466 0.22215 0.21419 1.17442 0.81404 0.72595 0.48449 0.84908 0.85014 0.84979 -0.01318 -0.02253 -0.05388 1.17433 0.81412 0.71988 0.68646 0.90451 0.86691 0.87542 0.18068 0.07392 0.15768 1.17431 0.81411 0.72202 0.65442 0.86435 0.91406 0.87606 0.07583 0.19282 0.15574 1.17437 0.81409 0.72618 0.54456 0.85148 0.86003 0.88848 -0.01212 0.02341 0.12511 1.17427 0.81423 0.72429 0.71072 0.89992 0.90499 0.89424 0.21008 0.21466 0.19258 1.17427 0.81424 0.72353 0.72199 0.91683 0.89332 0.89109 0.23381 0.19877 0.19159 1.17433 0.81423 0.72917 0.63818 0.83556 0.91310 0.87830 0.08021 0.21609 0.13096 1.17438 0.81419 0.73003 0.63793 0.91357 0.82822 0.86907 0.19954 0.12112 0.18311 1.17427 0.81427 0.72429 0.70792 0.87265 0.91339 0.91271 0.15334 0.24746 0.23484 1.17434 0.81429 0.73299 0.62604 0.80943 0.94335 0.87090 0.04056 0.23517 0.10265 1.17425 0.81421 0.72902 0.63848 0.84343 0.94793 0.89970 0.08150 0.17360 0.13361 1.17467 0.81381 0.78785 0.33895 0.88928 0.78667 0.82148 0.14477 0.20984 0.18206 0.51437 0.29333 0.51409 0.28557 0.51240 0.26755 0.51553 0.29760 0.51775 0.29814 0.51102 0.27825 0.51095 0.27611 0.51278 0.27678 0.51080 0.27875 0.51084 0.27517 0.51326 0.26611 0.51461 0.29245 0.51774 0.24627 0.51451 0.27694 0.51990 0.25488 0.51027 0.27627 0.51117 0.26530 0.51136 0.28681 0.50592 0.25258 0.50328 0.23872 0.50331 0.22532 0.51472 0.25726 0.51195 0.28101 0.50174 0.23034 0.50473 0.25679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N 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 H H -0.282155 -0.551626 -0.020770 0.341681 -0.453896 -0.443729 0.004419 -0.739981 -0.759435 -0.410113 -0.471152 -0.755147 -0.349728 -0.435728 -0.149376 0.192299 0.200338 0.220043 0.186867 0.184114 0.210734 0.212947 0.210446 0.210451 0.213992 0.220634 0.192944 0.235993 0.208546 0.225225 0.213461 0.223532 0.201835 0.241500 0.258005 0.271371 0.228023 0.207038 0.267916 0.238483 0.00000 -2.10792906e+00 -5.26250147e-01 -7.19091589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3578 -1.3376 -1.8277 5.8169 -127.7797 -100.7213 -94.0079 -10.5175 -8.5913 -5.1087 -20.2768 6.7817 13.4951 -10.5175 -8.5913 -5.1087 -256.0403 -19.7422 -5.3575 -8.2868 -49.3759 -70.9137 2.9322 10.3591 -4.7082 -11.4893 -7998.9636 -1726.5057 -437.1512 -733.7802 -598.9798 -273.1492 65.5702 -153.4388 43.5317 -1282.2714 -1107.4559 -333.5914 -104.2579 -55.8854 -104.5351 0 -635.608132 6.664E-9 6.474E-6 -15.0752762,5.0420154,10.0332608,-7.8195343,-6.3874489,-3.7982291 C01 [X(C12H25N3)] -2.1079291 -0.5262501 -0.7190916 @ 0.000001869 0.000009605 0.000013086 0.000009149 -0.000000359 0.000012404 -0.000008286 0.000004687 -0.000005514 -0.000012340 0.000007923 -0.000002123 0.000003500 -0.000011377 -0.000004966 0.000009564 0.000007579 -0.000004020 0.000013930 -0.000005767 0.000000548 -0.000002348 -0.000009154 -0.000007410 -0.000008758 -0.000008871 0.000001754 -0.000000186 -0.000005264 -0.000006881 -0.000011876 0.000007407 0.000016184 -0.000002080 -0.000009637 0.000008428 -0.000016656 -0.000015333 -0.000005468 0.000014721 0.000018833 -0.000005364 0.000000605 -0.000018595 0.000001187 0.000003981 -0.000000277 0.000003893 0.000000799 0.000002543 0.000002191 0.000001936 0.000005765 -0.000001282 0.000001801 0.000003194 0.000000811 -0.000003408 0.000001507 0.000004398 0.000001454 0.000004278 -0.000004602 0.000000411 0.000003465 -0.000000617 0.000002531 0.000003080 0.000002569 0.000004186 -0.000000837 -0.000007514 -0.000000230 -0.000002585 -0.000007428 0.000002843 -0.000001108 -0.000008126 -0.000004097 -0.000000429 -0.000005869 -0.000001352 -0.000003498 0.000000187 0.000001500 -0.000006035 0.000006827 0.000000445 0.000005381 -0.000006304 0.000002823 -0.000001168 0.000006411 -0.000003351 0.000005549 0.000000109 -0.000007428 0.000000759 0.000003609 0.000004406 -0.000000976 -0.000006234 0.000003769 0.000003113 0.000003862 -0.000004258 0.000000149 0.000003981 0.000002158 -0.000002524 -0.000004373 0.000005238 0.000004183 0.000002989 0.000002401 0.000000433 -0.000002032 -0.000009367 0.000004365 0.000000701 186.14849999999996 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000112128 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12800.inp" -scrdir="/scratch/" chk=000112128-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 000112128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 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 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| 0.000308 0.000092 0.079608 0.027235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.256583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.3615754119 200 460 200 59 59 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 0 186.14849999999996 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194134 0.000000 4.919856 8.849745 0.000000 3.908535 4.877791 8.666093 0.000000 4.512954 3.931453 9.047760 1.567619 0.000000 2.482725 4.661531 7.367733 1.561676 2.600088 0.000000 4.847769 2.589618 9.343160 2.672860 1.561911 3.190857 0.000000 5.000757 5.458551 9.879924 1.553997 2.552795 2.523458 3.173030 0.000000 4.451622 6.212046 8.803420 1.553929 2.527836 2.556039 3.983585 2.515516 0.000000 1.482898 4.960950 6.036483 2.630314 3.259446 1.542868 3.954886 3.940728 3.034393 0.000000 4.402436 1.473619 8.390597 3.626810 2.576995 3.591202 1.564512 4.460386 4.839979 3.833490 0.000000 6.387384 3.124600 10.782597 3.844087 2.565627 4.656479 1.546768 4.001829 4.974181 5.452024 2.560315 0.000000 1.474742 6.023399 3.559648 5.114302 5.560741 3.834643 5.956719 6.346888 5.396573 2.490993 5.270708 7.451487 0.000000 2.469366 6.817816 2.665338 6.369773 6.894890 4.936214 7.104013 7.435192 6.758037 3.829199 6.331389 8.609686 1.552964 0.000000 3.790012 7.894359 1.193502 7.612578 8.050367 6.259000 8.312505 8.772915 7.847438 4.997923 7.423472 9.782591 2.519033 1.471901 0.000000 4.250645 4.021502 8.415655 2.193625 1.110918 2.881414 2.190108 3.507793 2.711469 2.972579 2.551922 3.174703 5.051244 6.480612 7.499121 0.000000 5.555878 4.675137 10.038426 2.165199 1.109152 3.526795 2.190885 2.746174 2.690520 4.226069 3.398418 2.525115 6.567912 7.943209 9.068165 1.766996 0.000000 2.747720 5.584569 7.494594 2.191419 3.540258 1.107844 4.136623 2.644688 2.875962 2.157383 4.628274 5.539591 4.110754 5.006939 6.366042 3.910499 4.335309 0.000000 2.644720 3.831690 7.510806 2.185338 2.776562 1.110726 2.769427 2.804334 3.507975 2.175594 3.017753 4.258871 4.063900 4.979945 6.366200 3.175051 3.784793 1.771618 0.000000 4.746627 2.788450 9.422003 2.683164 2.194069 2.956863 1.111128 2.764036 4.189099 4.029021 2.166559 2.159704 6.018667 7.010931 8.325401 3.009510 2.849266 3.709427 2.299318 0.000000 5.980014 5.931032 10.817494 2.205034 2.763011 3.502297 3.453587 1.106653 2.783566 4.803228 4.912728 3.880104 7.268899 8.436101 9.736979 3.756704 2.494482 3.698474 3.799043 3.234284 0.000000 5.117419 6.362057 9.905767 2.202089 3.522272 2.784878 4.212778 1.106354 2.733424 4.173048 5.391454 5.101569 6.462984 7.449072 8.794166 4.358726 3.733557 2.447095 3.222664 3.712037 1.789155 0.000000 5.110900 4.904268 10.029033 2.219457 2.864523 2.765925 2.898500 1.105822 3.501872 4.274453 4.161937 3.682193 6.532161 7.488348 8.884891 3.891065 3.196788 2.919627 2.594389 2.154005 1.788100 1.783962 0.000000 5.533466 6.697366 9.851261 2.200571 2.790221 3.521373 4.268692 2.722602 1.106453 4.096310 5.324767 4.943813 6.463450 7.850119 8.918294 3.084240 2.486747 3.836518 4.357379 4.555969 2.528720 3.015379 3.769248 0.000000 4.495874 6.989691 8.731407 2.207544 3.508712 2.767249 4.850561 2.795643 1.106650 3.251447 5.680949 5.912621 5.437544 6.677134 7.771465 3.731155 3.725375 2.650083 3.810374 4.866522 3.193178 2.553800 3.801763 1.788454 0.000000 4.216825 6.246153 8.180238 2.216621 2.760295 2.875524 4.252872 3.499548 1.105680 2.767454 4.808363 5.288292 4.901918 6.362988 7.309024 2.475406 3.016938 3.363897 3.844598 4.656136 3.784134 3.781772 4.387734 1.784198 1.790027 0.000000 2.169585 4.457908 6.206385 2.812385 2.877875 2.197033 3.560231 4.289141 3.204771 1.118208 3.220232 4.969272 2.790963 4.255113 5.260948 2.266504 3.832757 3.089467 2.625080 3.926051 4.994377 4.752975 4.613743 4.127582 3.733103 2.698472 0.000000 2.100452 6.012700 6.035297 2.962076 3.797312 2.181006 4.781677 4.257744 2.785772 1.106409 4.804415 6.208883 2.711475 4.070247 5.083051 3.449055 4.594049 2.442809 3.085136 4.900998 5.040585 4.303230 4.812956 3.860420 2.766040 2.362135 1.783979 0.000000 4.919986 2.097263 8.535079 4.122595 2.833198 4.266687 2.186117 5.119492 5.081894 4.244081 1.108768 2.784473 5.561465 6.727304 7.667260 2.455999 3.467446 5.359485 3.901723 3.079804 5.431576 6.084873 4.984427 5.470240 6.024892 4.860135 3.387787 5.096685 0.000000 3.327305 2.098507 7.331247 3.390563 2.736363 2.938782 2.192110 4.420024 4.539400 2.914746 1.107712 3.511071 4.175348 5.229310 6.340396 2.541119 3.756120 3.961614 2.403243 2.538908 5.068068 5.198097 4.210184 5.226729 5.254464 4.415803 2.365565 3.945393 1.771933 0.000000 6.784178 3.542453 10.941082 4.296587 2.811200 5.200084 2.198177 4.692828 5.178397 5.764625 2.855935 1.107803 7.695323 8.945956 10.012910 3.101594 2.573700 6.161840 4.942844 3.092080 4.468717 5.796287 4.570202 5.052368 6.212387 5.313219 5.102947 6.443486 2.627900 3.828598 0.000000 6.927762 4.114185 11.519174 3.860568 2.831059 4.902001 2.200737 3.645251 4.900644 5.899998 3.529138 1.105522 8.085975 9.259081 10.486866 3.659917 2.467306 5.644463 4.607077 2.499518 3.273050 4.715473 3.360846 4.686669 5.777873 5.398763 5.551259 6.554240 3.817994 4.365000 1.786879 0.000000 6.877664 2.786468 11.152368 4.728941 3.539813 5.328562 2.209792 4.777992 5.976270 6.127169 2.789842 1.106829 7.938482 8.971803 10.149570 4.098504 3.621070 6.184866 4.732750 2.526344 4.730841 5.842955 4.243147 6.006748 6.869859 6.294005 5.659722 6.985737 3.100892 3.826626 1.791711 1.784544 0.000000 1.031411 4.462635 5.237101 4.107071 4.524086 2.662615 4.515103 5.068052 4.956260 2.086688 3.910955 6.031740 2.087008 2.709790 4.085021 4.361134 5.620586 3.037280 2.375749 4.317386 6.066615 5.295629 4.958243 5.989332 5.110599 4.825962 2.541594 2.972287 4.557241 2.843459 6.508582 6.642022 6.372403 0.000000 5.127743 1.024730 8.906575 4.957467 4.276518 4.576401 2.885921 5.332256 6.405015 5.055851 2.116217 3.523514 6.085868 6.720853 7.891528 4.545152 5.070323 5.357909 3.592878 2.669876 5.902265 6.145769 4.621544 6.944423 7.067324 6.566914 4.770041 6.142342 2.993220 2.471687 4.179419 4.353072 3.096910 4.291657 0.000000 6.187636 1.023454 9.765741 5.512644 4.387618 5.507001 2.967147 5.991058 6.818585 5.862289 2.117999 2.972205 6.990448 7.809971 8.845282 4.509416 4.939736 6.444990 4.712950 3.275099 6.309211 6.964721 5.414812 7.172610 7.667524 6.868931 5.286170 6.880610 2.402184 2.984103 3.267708 3.977812 2.368924 5.480559 1.697941 0.000000 2.101768 6.857704 3.635552 5.232140 5.810588 4.096792 6.463548 6.504281 5.191858 2.673414 5.941883 7.943201 1.105726 2.180219 2.776830 5.250039 6.723288 4.258799 4.587178 6.580768 7.372915 6.519631 6.860164 6.241387 5.113425 4.600410 3.032515 2.421593 6.148682 4.885189 8.125046 8.499332 8.546160 2.979124 6.972960 7.799806 0.000000 2.182074 5.661752 3.592298 5.393530 5.528826 4.283078 5.842926 6.740894 5.703116 2.873990 4.939692 7.251802 1.116729 2.192199 2.747826 4.858762 6.519487 4.793407 4.425356 6.073742 7.584709 7.017914 6.906556 6.702003 5.936002 5.078857 2.722373 3.213578 5.046339 3.895176 7.368097 7.996539 7.703728 2.515497 5.880080 6.568235 1.785489 0.000000 2.678813 7.390808 3.212596 6.430138 7.183365 4.945272 7.458969 7.344027 6.771158 4.028981 6.875534 8.996181 2.175830 1.105517 2.118174 6.894406 8.210817 4.768445 5.054453 7.238070 8.383053 7.198073 7.412607 7.877274 6.518302 6.497987 4.698639 4.139565 7.379406 5.777190 9.420940 9.542491 9.387095 3.019332 7.184657 8.406269 2.504691 3.097643 0.000000 2.721414 6.279113 3.200522 6.548754 6.952224 5.078142 6.913875 7.529313 7.168973 4.159563 6.021565 8.380045 2.193158 1.107924 2.105777 6.607437 8.042383 5.220037 4.874931 6.753821 8.549561 7.623159 7.422200 8.247078 7.175640 6.854396 4.512985 4.651006 6.493555 4.958613 8.774131 9.082424 8.610555 2.523680 6.099133 7.263282 3.098392 2.563671 1.779758 0.000000 C12H25N3 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 0 186.14849999999996 AuxInfo=1/0/N:12,8,9,14,6,15,13,10,5,11,7,4,3,2,1/E:(2,3)/CRV:6.2,13.1/rA:40NNN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s1s6;s2s7;s7;s1;s13;s3s14;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s2;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7879508 0.2224552 0.1859228 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= 9870 NPrTT= 48595 LenC2= 8854 LenP2D= 28431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.69D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 194 194 194 194 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -635.231358868358 -635.309678712999 -0.078319844641 -635.510850785566 -0.201172072567 -634.632271247147 0.878579538418 -635.489100705240 -0.856829458093 -635.607775409465 -0.118674704225 -635.607874031709 -0.000098622245 -635.608030906664 -0.000156874955 -635.608050873834 -0.000019967170 -635.608101693925 -0.000050820090 -635.608101886914 -0.000000192990 -635.608101788302 0.000000098612 -635.608102130019 -0.000000341717 -635.608102146277 -0.000000016258 -635.608102146463 -0.000000000186 -635.608102146494 -0.000000000032 -635.608102146480 0.000000000015 -635.608102146 17 6.321076226005e+02 -3.488040348423e+03 1.213963048264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 402653184 MDV= 200496765 LenX= 200496765 LenY= 200456324 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= 20100 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086823. 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= 20100 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= 8.32D-15 1.00D-09 XBig12= 1.62D+02 4.09D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 1.18D+02 4.88D+00. 120 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 5.81D-01 1.05D-01. 120 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 2.23D-04 1.43D-03. 46 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 1.90D-08 4.10D-05. 3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 1.14D-12 1.07D-07. 1 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 2.91D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 530 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.401 -4.481 142.696 6.804 0.992 124.664 259.015 -7.070 215.370 21.048 0.244 221.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.900S Wed Oct 4 09:25:56 2017 -14.01181 -13.99281 -13.97283 -9.94799 -9.94559 -9.94155 -9.92414 -9.91948 -9.91675 -9.89992 -9.89506 -9.89030 -9.88519 -9.88393 -9.88364 -0.83889 -0.83150 -0.79986 -0.75305 -0.72262 -0.70003 -0.65513 -0.61815 -0.61292 -0.59399 -0.58439 -0.55886 -0.51400 -0.47662 -0.46916 -0.45520 -0.44916 -0.42566 -0.42141 -0.41357 -0.40051 -0.39343 -0.38151 -0.37468 -0.36986 -0.36269 -0.35510 -0.34563 -0.33781 -0.33611 -0.32546 -0.31815 -0.31474 -0.30332 -0.29884 -0.29552 -0.29358 -0.28882 -0.28566 -0.27430 -0.26838 -0.26613 -0.18188 -0.17521 -0.01213 -0.00666 0.04113 0.05737 0.06450 0.07306 0.08236 0.09167 0.09895 0.10212 0.11221 0.11256 0.11858 0.12618 0.12758 0.12891 0.13592 0.14066 0.14654 0.14897 0.15403 0.15825 0.16613 0.16856 0.17010 0.17791 0.18233 0.19083 0.19443 0.19659 0.20216 0.20516 0.20874 0.21920 0.22554 0.22959 0.23643 0.24060 0.24994 0.25185 0.25827 0.26686 0.27771 0.28267 0.29764 0.30440 0.31904 0.32753 0.33621 0.34436 0.34758 0.35146 0.35958 0.36202 0.37208 0.37421 0.37552 0.38731 0.39331 0.40363 0.41454 0.41991 0.42551 0.43361 0.45441 0.46730 0.47749 0.48493 0.49418 0.50126 0.52390 0.52535 0.53830 0.55407 0.58042 0.59350 0.60817 0.62635 0.64285 0.64737 0.67160 0.71129 0.75703 0.77632 0.79770 0.80528 0.85780 0.86895 0.88219 0.88891 0.91572 0.93389 0.94251 0.95475 0.96509 0.97187 0.98419 0.99844 1.00795 1.01742 1.04064 1.04363 1.05814 1.07583 1.08260 1.10348 1.11456 1.11896 1.12787 1.14685 1.15821 1.17525 1.18994 1.21633 1.21970 1.25350 1.26434 1.29828 1.30813 1.32610 1.34336 1.36800 1.40985 1.42404 1.49232 1.59806 22.44227 22.48768 22.52516 22.55901 22.60416 22.62689 22.63792 22.64638 22.65711 22.68206 22.69288 22.69790 31.47569 31.48240 31.51986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N 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 H H -0.282154 -0.551615 -0.020748 0.341396 -0.453632 -0.443426 0.004274 -0.739906 -0.759436 -0.410316 -0.471096 -0.755158 -0.349761 -0.435735 -0.149399 0.192264 0.200315 0.219987 0.186806 0.184167 0.210727 0.212941 0.210438 0.210465 0.213996 0.220658 0.192991 0.236023 0.208536 0.225212 0.213449 0.223525 0.201844 0.241477 0.258011 0.271386 0.228035 0.207053 0.267916 0.238492 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 N N N C C C C C C C C C C C C -0.040677 -0.022218 -0.020748 0.341396 -0.061054 -0.036633 0.188441 -0.105800 -0.114317 0.018698 -0.037349 -0.116341 0.085327 0.070673 -0.149399 0.00000 2.18053481e+00 -2.51954769e-01 6.47046670e-01 1.81400801e+02 -4.48121477e+00 1.42696484e+02 6.80435818e+00 9.92372300e-01 1.24663565e+02 -14.7202 -4.0845 -0.0007 -0.0007 -0.0004 7.6829 13.5295 32.1589 41.5403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5429 31.8583 41.4485 52.6651 68.1074 96.2494 104.1252 126.7988 151.0889 162.5927 191.9918 195.1097 213.8182 229.3956 247.6809 255.7953 263.7791 278.7909 300.8373 309.5791 358.4355 375.4513 389.3777 394.0651 423.5112 472.8532 491.1389 509.3982 536.6711 590.7496 686.3061 750.4973 779.8678 789.8086 818.5097 841.1294 876.0154 892.0010 928.5616 930.3709 934.7747 960.6579 988.0637 1005.8931 1012.2262 1020.2571 1036.9340 1063.2893 1072.6525 1094.5407 1097.3735 1110.0444 1141.5825 1147.6085 1153.8581 1195.0798 1207.9131 1214.5108 1245.1285 1257.2745 1274.7821 1281.2306 1289.3348 1294.4249 1307.3571 1319.3915 1326.1788 1334.7438 1349.5635 1352.3042 1373.5183 1383.3791 1387.6392 1393.7205 1447.4533 1450.8093 1453.4390 1459.2877 1464.5899 1469.1512 1470.3503 1474.3555 1480.0997 1482.1459 1487.7375 1492.1377 1500.2534 1643.9164 2198.8524 2869.8983 2891.9543 2948.6612 2957.0501 2963.2722 2963.8240 2965.2437 2970.0465 2974.4919 2995.1208 3004.7211 3008.4193 3029.1298 3031.1471 3034.0782 3055.9183 3059.9791 3062.0378 3062.6542 3065.6782 3066.6240 3067.2755 3409.8524 3462.7011 3590.9801 4.3044 3.8355 2.7744 3.4341 3.5119 2.1959 2.7837 2.5022 4.1235 2.3449 2.9800 1.9598 1.1301 1.0446 2.4285 1.3813 1.2686 1.9891 2.4016 3.0232 2.1223 3.4983 2.5027 2.3845 2.4706 2.5758 2.7999 1.8984 4.3146 1.8547 1.3122 2.9745 1.2017 1.2482 1.6737 1.7217 1.7768 2.0474 1.7133 3.7580 1.6995 1.7676 1.3795 1.3922 2.1773 1.5095 3.0225 1.7461 2.7080 4.0681 1.9338 1.9802 3.9920 1.4867 1.5663 1.9758 2.0468 1.7094 1.4275 1.4935 1.3577 1.1454 1.2893 1.2041 1.4070 1.4336 1.3005 1.2557 1.4072 1.3716 1.2067 1.2190 1.3325 1.2619 1.0888 1.1051 1.1572 1.0667 1.0769 1.0602 1.0613 1.0518 1.0551 1.0545 1.0829 1.0641 1.0787 1.0915 12.4315 1.0706 1.0712 1.0640 1.0769 1.0450 1.0450 1.0400 1.0390 1.0606 1.0612 1.0993 1.0876 1.1023 1.0882 1.0989 1.0988 1.0999 1.0996 1.1000 1.0988 1.0981 1.0986 1.0740 1.0447 1.0976 0.0004 0.0023 0.0028 0.0056 0.0096 0.0120 0.0178 0.0237 0.0555 0.0365 0.0647 0.0440 0.0304 0.0324 0.0878 0.0533 0.0520 0.0911 0.1281 0.1707 0.1607 0.2905 0.2236 0.2182 0.2611 0.3393 0.3979 0.2902 0.7322 0.3814 0.3641 0.9871 0.4306 0.4587 0.6606 0.7177 0.8033 0.9598 0.8704 1.9165 0.8750 0.9611 0.7935 0.8300 1.3144 0.9257 1.9148 1.1631 1.8357 2.8715 1.3720 1.4376 3.0652 1.1536 1.2287 1.6626 1.7596 1.4856 1.3040 1.3909 1.3000 1.1078 1.2629 1.1886 1.4169 1.4703 1.3476 1.3181 1.5101 1.4778 1.3413 1.3745 1.5117 1.4442 1.3441 1.3705 1.4402 1.3383 1.3610 1.3482 1.3518 1.3470 1.3619 1.3648 1.4122 1.3959 1.4305 1.7380 35.4134 5.1951 5.2782 5.4508 5.5481 5.4066 5.4083 5.3875 5.4001 5.5286 5.6086 5.8476 5.7995 5.9594 5.8907 5.9601 6.0460 6.0680 6.0746 6.0789 6.0845 6.0845 6.0894 7.3574 7.3805 8.3389 0.1918 2.1718 3.1329 0.8780 1.9394 2.4073 1.7717 5.8647 3.8482 0.5480 1.2838 3.4370 0.1574 15.3449 1.9052 7.0458 21.5395 5.5143 4.4010 2.1257 0.6146 0.8025 5.2076 5.8095 10.1821 1.4131 8.3659 80.0296 8.1154 243.6115 88.2175 1.8827 0.8979 6.2799 5.2475 17.4060 0.6330 2.7359 3.2543 0.7873 1.3086 10.5895 3.5654 3.9175 1.5322 7.2482 1.6424 1.4804 2.9810 24.5093 0.0927 0.8942 66.5236 25.1690 1.7429 1.1081 4.1185 9.0044 10.2799 6.3481 3.7756 0.3525 1.7976 4.3869 1.0072 1.0020 2.2103 5.1815 17.0701 15.8401 21.3095 16.4499 3.4583 11.8476 10.3888 7.9722 10.7317 7.1657 8.4351 1.1498 5.3877 10.9765 7.3009 17.0656 3.3296 31.0448 5.0595 35.9053 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