Gaussian 09 GINC-KIMIK2030 CBGUSER 000207948 EM64L-G09RevD.01 10-Nov-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 194.16719999999992 0 1 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1597.inp" -scrdir="/scratch/" chk=000207948.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207948 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 2 13 14 4 5 8 4 6 9 10 17 18 7 19 20 7 11 12 21 22 23 24 25 26 27 28 29 15 30 16 31 32 33 34 35 36 37 16 38 39 1.5171 1.4949 1.4942 1.5491 1.5515 1.5389 1.5488 1.5259 1.5437 1.5461 1.1067 1.1116 1.4998 1.1141 1.1077 1.4054 1.4059 1.4071 1.0935 1.0935 1.0998 1.0943 1.0935 1.098 1.0944 1.0957 1.0941 1.3948 1.0897 1.3939 1.0881 1.0998 1.1022 1.1023 1.101 1.0999 1.1021 1.3987 1.0872 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 13 1 1 1 4 4 5 4 4 4 6 6 9 2 2 2 3 3 17 2 2 2 7 7 19 3 3 7 5 5 6 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 6 6 15 7 7 16 1 1 1 32 32 33 1 1 1 35 35 36 11 11 16 12 12 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 4 5 8 5 8 8 6 9 10 9 10 10 3 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 39 39 113.0971 113.5132 108.8065 106.6168 107.5455 112.5311 107.5032 112.165 110.2172 112.8822 109.9916 107.4439 108.562 108.902 108.9896 115.8333 109.9833 107.1743 109.0451 109.1688 105.0815 113.2665 108.8624 110.0002 108.5053 110.2218 105.6826 122.2954 118.9233 118.7784 122.2229 117.9512 119.8132 111.8266 111.8792 110.6274 107.892 107.195 107.1841 111.7922 111.5216 110.8666 107.3864 107.2382 107.8225 111.8477 111.1293 111.4074 107.143 107.2323 107.8553 121.2248 119.5833 119.1918 120.7173 119.709 119.5737 114.7029 110.0439 108.3186 108.1758 108.3641 106.9522 109.466 114.7414 109.0829 108.5576 106.5082 108.1633 119.7573 120.1163 120.1263 119.7086 120.1484 120.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 13 14 14 14 2 2 2 14 14 14 2 2 2 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 19 19 20 20 3 3 11 11 3 3 7 7 5 5 6 6 6 6 30 30 7 7 31 31 11 11 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 2 2 2 2 2 2 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 4 5 8 4 5 8 32 33 34 32 33 34 35 36 37 35 36 37 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 12 6 12 6 12 5 12 5 12 15 30 15 30 16 31 16 31 16 38 16 38 15 39 15 39 12 39 12 39 -63.0636 -178.1216 60.3074 172.3426 57.2846 -64.2865 -71.1962 51.0341 167.6323 55.9196 178.1498 -65.2519 -63.9352 58.378 179.8856 169.1869 -68.4999 53.0077 -172.067 63.7513 -49.9627 -56.9804 178.8378 65.1239 64.3346 -59.8472 -173.5611 165.9652 45.1686 -70.193 51.4969 -69.2997 175.3387 -71.0303 168.173 52.8114 -60.905 60.2578 179.6869 59.314 -179.5232 -60.0941 179.0567 -59.7805 59.6485 33.9174 158.5844 -87.1215 -87.4966 37.1703 151.4645 153.9962 -81.3369 32.9573 -4.8922 175.7269 117.3278 -62.0531 -124.1303 56.4888 -173.7527 -53.5145 66.6461 62.2855 -177.4763 -57.3157 -56.201 64.0371 -175.8023 173.3773 -66.9266 53.3768 -64.0473 55.6488 175.9522 54.2258 173.9219 -65.7747 -26.5152 154.7843 94.4832 -84.2173 -150.2357 31.0639 1.7174 -179.6056 -178.9008 -0.2239 179.6391 -0.4603 0.2362 -179.8632 178.8118 -1.1041 0.0789 -179.837 -0.0989 179.8838 -179.9999 -0.0172 0.0609 -179.955 179.977 -0.0389 -0.0515 179.9645 179.9658 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9603 LenP2D= 32035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00231 0.00274 0.00365 0.00469 0.00493 0.00573 0.00894 0.01104 0.01263 0.01569 0.01688 0.02066 0.02073 0.02084 0.02129 0.02129 0.02146 0.02939 0.03229 0.04591 0.04750 0.05077 0.05307 0.05349 0.05365 0.05382 0.05478 0.05524 0.05526 0.05558 0.06172 0.06621 0.06653 0.06777 0.07235 0.07295 0.07319 0.08666 0.09319 0.09629 0.10638 0.12765 0.14751 0.14932 0.15698 0.15931 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16039 0.16094 0.16132 0.16342 0.17403 0.21996 0.22266 0.22472 0.22850 0.24502 0.24823 0.26477 0.27302 0.27766 0.28233 0.28409 0.29089 0.29367 0.30178 0.31891 0.32132 0.32443 0.32821 0.32926 0.33244 0.33342 0.33412 0.33460 0.33548 0.33693 0.33739 0.34069 0.34195 0.34220 0.34320 0.34363 0.34390 0.34446 0.34470 0.34827 0.35017 0.35094 0.35171 0.35429 0.36166 0.40099 0.41254 0.44166 0.45728 0.45864 0.47000 RFO step: Lambda=-1.27000211D-07. 1 2 0.00108337 0.00000065 0.00000042 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.86816 2.79828 2.79651 2.94380 2.93358 2.94209 2.95581 2.91377 2.94918 2.94963 2.09028 2.09306 2.87800 2.09745 2.08946 2.68898 2.68491 2.68207 2.08818 2.09108 2.08540 2.08795 2.09137 2.08345 2.08832 2.08818 2.09151 2.66332 2.07188 2.66324 2.07415 2.11299 2.08165 2.08921 2.08123 2.11589 2.08886 2.67267 2.07091 2.07073 2.00588 2.02098 1.91595 1.86735 1.89096 1.95578 1.84917 1.97691 1.91861 1.95676 1.92740 1.86589 1.92291 1.90751 1.88091 2.05699 1.92888 1.83534 1.86759 1.90547 1.86083 1.98107 1.87035 1.93316 1.92037 1.88899 1.86672 2.12764 2.08746 2.06807 2.12891 2.07144 2.08277 1.94949 1.92672 1.94033 1.88547 1.88565 1.87348 1.94302 1.91780 1.95280 1.87929 1.88029 1.88817 1.94819 1.93554 1.92179 1.88494 1.88249 1.88894 2.12640 2.08399 2.07279 2.12284 2.07243 2.08791 1.99003 1.93740 1.89631 1.88739 1.87508 1.87324 1.93796 1.99746 1.89096 1.88876 1.87137 1.87229 2.08605 2.09621 2.10091 2.08018 2.10020 2.10278 -1.15672 3.13974 1.01998 2.86244 0.87572 -1.24404 -1.20737 0.92939 2.98533 1.10714 -3.03929 -0.98335 -1.01663 1.12791 -3.06735 2.95989 -1.17876 0.90917 -3.01097 1.11790 -0.88385 -0.99613 3.13274 1.13099 1.10842 -1.04590 -3.04764 2.92273 0.79894 -1.23136 0.92403 -1.19976 3.05313 -1.21796 2.94143 0.91114 -1.22499 0.87323 2.95042 0.88969 2.98791 -1.21808 2.95441 -1.23056 0.84664 0.55658 2.74141 -1.53425 -1.59495 0.58988 2.59741 2.64664 -1.45172 0.55581 -0.03061 3.10476 2.12344 -1.02437 -2.09618 1.03920 -3.11095 -1.03059 1.06717 1.00118 3.08153 -1.10389 -1.07867 1.00168 3.09945 3.04011 -1.14040 0.94982 -1.12160 0.98108 3.07129 0.96804 3.07072 -1.12225 -0.49687 2.65747 1.59877 -1.53008 -2.65034 0.50400 0.01199 3.14075 -3.12345 0.00531 -3.13170 0.00560 0.00388 3.14119 3.11727 -0.02484 -0.01192 3.12916 -0.00674 3.13839 3.13912 0.00106 0.00909 -3.13875 -3.13198 0.00336 0.00025 -3.13509 3.13830 0.00297 -0.00005 -0.00002 -0.00005 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 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0.00147 0.00206 0.00196 0.00201 0.00148 0.00138 0.00143 -0.00012 -0.00016 -0.00009 -0.00019 -0.00023 -0.00017 -0.00024 -0.00028 -0.00021 0.00086 0.00017 0.00085 0.00017 0.00088 0.00020 0.00059 0.00052 0.00047 0.00066 0.00059 0.00054 0.00068 0.00062 0.00056 0.00035 0.00036 0.00042 0.00020 0.00022 0.00028 0.00032 0.00034 0.00039 0.00011 -0.00001 0.00031 0.00020 0.00026 0.00015 -0.00088 -0.00077 -0.00021 -0.00010 0.00071 0.00056 0.00005 -0.00009 0.00018 0.00012 0.00007 0.00001 0.00003 0.00002 0.00017 0.00017 0.00001 0.00002 0.00007 0.00008 -0.00005 -0.00007 -0.00005 -0.00007 -0.00030 -0.00015 -0.00030 0.00000 -0.00011 0.00009 -0.00004 0.00002 -0.00001 0.00006 -0.00002 0.00003 -0.00009 0.00006 0.00005 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00006 0.00005 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00006 0.00011 0.00006 0.00002 0.00001 0.00002 0.00001 0.00032 -0.00010 0.00011 0.00060 0.00016 -0.00008 -0.00022 -0.00002 -0.00042 -0.00013 -0.00006 0.00010 0.00019 -0.00010 0.00001 -0.00013 0.00011 -0.00013 -0.00007 0.00023 0.00001 -0.00017 0.00029 -0.00015 -0.00017 0.00025 -0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00021 -0.00026 -0.00004 0.00014 0.00018 0.00021 0.00002 -0.00019 0.00009 0.00006 0.00004 -0.00002 0.00000 0.00006 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00002 0.00013 -0.00016 0.00000 -0.00003 0.00013 0.00005 0.00011 -0.00011 -0.00008 -0.00011 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00072 0.00061 0.00108 0.00034 0.00022 0.00069 -0.00206 -0.00223 -0.00218 -0.00180 -0.00198 -0.00192 -0.00030 -0.00031 -0.00034 -0.00078 -0.00078 -0.00081 -0.00105 -0.00094 -0.00093 -0.00069 -0.00059 -0.00058 -0.00138 -0.00127 -0.00126 0.00131 0.00143 0.00140 0.00065 0.00077 0.00074 0.00105 0.00117 0.00114 0.00115 0.00102 0.00109 0.00187 0.00174 0.00181 0.00129 0.00116 0.00123 -0.00004 -0.00005 0.00003 -0.00015 -0.00016 -0.00007 -0.00018 -0.00019 -0.00010 0.00081 0.00010 0.00078 0.00007 0.00083 0.00012 0.00020 0.00017 0.00008 0.00028 0.00025 0.00016 0.00030 0.00027 0.00017 0.00013 0.00014 0.00018 -0.00003 -0.00002 0.00002 0.00014 0.00015 0.00019 0.00006 0.00000 0.00020 0.00014 0.00019 0.00014 -0.00086 -0.00080 -0.00016 -0.00010 0.00072 0.00058 0.00003 -0.00011 0.00015 0.00010 0.00009 0.00005 0.00005 0.00003 0.00019 0.00017 -0.00001 0.00002 0.00004 0.00006 -0.00007 -0.00009 -0.00004 -0.00007 2.86786 2.79814 2.79621 2.94380 2.93348 2.94218 2.95576 2.91378 2.94917 2.94969 2.09026 2.09310 2.87791 2.09751 2.08951 2.68899 2.68493 2.68206 2.08822 2.09110 2.08537 2.08796 2.09138 2.08351 2.08837 2.08821 2.09151 2.66333 2.07189 2.66326 2.07415 2.11300 2.08163 2.08928 2.08134 2.11595 2.08887 2.67269 2.07093 2.07074 2.00620 2.02088 1.91606 1.86795 1.89112 1.95570 1.84895 1.97689 1.91819 1.95662 1.92735 1.86599 1.92310 1.90741 1.88091 2.05686 1.92899 1.83521 1.86752 1.90570 1.86084 1.98089 1.87064 1.93300 1.92020 1.88924 1.86668 2.12766 2.08744 2.06806 2.12886 2.07146 2.08280 1.94928 1.92646 1.94029 1.88562 1.88583 1.87369 1.94304 1.91761 1.95289 1.87935 1.88033 1.88816 1.94819 1.93560 1.92178 1.88492 1.88245 1.88894 2.12638 2.08400 2.07280 2.12281 2.07246 2.08792 1.99007 1.93742 1.89645 1.88723 1.87508 1.87321 1.93809 1.99751 1.89107 1.88864 1.87128 1.87219 2.08606 2.09620 2.10092 2.08019 2.10020 2.10278 -1.15600 3.14035 1.02106 2.86279 0.87594 -1.24334 -1.20943 0.92716 2.98315 1.10533 -3.04127 -0.98528 -1.01693 1.12760 -3.06769 2.95911 -1.17954 0.90835 -3.01202 1.11696 -0.88478 -0.99682 3.13215 1.13041 1.10705 -1.04716 -3.04890 2.92404 0.80037 -1.22996 0.92468 -1.19899 3.05387 -1.21691 2.94260 0.91228 -1.22384 0.87425 2.95152 0.89157 2.98965 -1.21627 2.95570 -1.22940 0.84786 0.55653 2.74136 -1.53421 -1.59510 0.58973 2.59734 2.64645 -1.45190 0.55571 -0.02980 3.10486 2.12422 -1.02430 -2.09534 1.03932 -3.11074 -1.03042 1.06725 1.00147 3.08179 -1.10372 -1.07837 1.00195 3.09962 3.04025 -1.14025 0.95000 -1.12163 0.98106 3.07131 0.96818 3.07087 -1.12206 -0.49681 2.65748 1.59897 -1.52993 -2.65015 0.50414 0.01113 3.13995 -3.12361 0.00521 -3.13099 0.00618 0.00391 3.14108 3.11741 -0.02474 -0.01183 3.12921 -0.00668 3.13842 3.13931 0.00123 0.00908 -3.13873 -3.13195 0.00343 0.00019 -3.13518 3.13826 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.005045 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.453300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 2 13 14 4 5 8 4 6 9 10 17 18 7 19 20 7 11 12 21 22 23 24 25 26 27 28 29 15 30 16 31 32 33 34 35 36 37 16 38 39 1.5178 1.4808 1.4799 1.5578 1.5524 1.5569 1.5641 1.5419 1.5606 1.5609 1.1061 1.1076 1.523 1.1099 1.1057 1.4229 1.4208 1.4193 1.105 1.1066 1.1035 1.1049 1.1067 1.1025 1.1051 1.105 1.1068 1.4094 1.0964 1.4093 1.0976 1.1181 1.1016 1.1056 1.1013 1.1197 1.1054 1.4143 1.0959 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 13 1 1 1 4 4 5 4 4 4 6 6 9 2 2 2 3 3 17 2 2 2 7 7 19 3 3 7 5 5 6 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 6 6 15 7 7 16 1 1 1 32 32 33 1 1 1 35 35 36 11 11 16 12 12 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 4 5 8 5 8 8 6 9 10 9 10 10 3 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 39 39 114.9284 115.7938 109.7761 106.9915 108.3441 112.0578 105.9497 113.2684 109.9283 112.1138 110.4319 106.9074 110.1748 109.2921 107.768 117.857 110.5165 105.1572 107.005 109.1752 106.6179 113.5068 107.1631 110.7616 110.0292 108.2314 106.9554 121.9047 119.6028 118.4916 121.9778 118.6845 119.3337 111.6977 110.3929 111.173 108.0296 108.0397 107.3427 111.3268 109.8817 111.8873 107.6752 107.7327 108.1843 111.6232 110.898 110.1107 107.9991 107.8585 108.2281 121.8337 119.4038 118.7621 121.6298 118.7417 119.6285 114.0204 111.005 108.6508 108.1396 107.434 107.3287 111.037 114.4461 108.344 108.2179 107.2214 107.2745 119.5221 120.1042 120.3734 119.1856 120.3329 120.4806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 13 14 14 14 2 2 2 14 14 14 2 2 2 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 2 2 19 19 20 20 3 3 11 11 3 3 7 7 5 5 6 6 6 6 30 30 7 7 31 31 11 11 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 2 2 2 2 2 2 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 4 5 8 4 5 8 32 33 34 32 33 34 35 36 37 35 36 37 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 12 6 12 6 12 5 12 5 12 15 30 15 30 16 31 16 31 16 38 16 38 15 39 15 39 12 39 12 -66.2754 179.8938 58.4405 164.006 50.1752 -71.2781 -69.1773 53.2499 171.0466 63.4343 -174.1384 -56.3418 -58.2487 64.6244 -175.7464 169.5891 -67.5378 52.0914 -172.5159 64.0508 -50.6408 -57.0741 179.4926 64.801 63.5079 -59.9254 -174.617 167.4599 45.7759 -70.5515 52.9429 -68.7411 174.9316 -69.7843 168.5317 52.2044 -70.1867 50.0323 169.0469 50.9757 171.1947 -69.7907 169.275 -70.506 48.5086 31.8895 157.0712 -87.9058 -91.3841 33.7977 148.8206 151.6411 -83.1771 31.8458 -1.7537 177.8899 121.6644 -58.692 -120.102 59.5416 -178.244 -59.0486 61.1445 57.3635 176.5589 -63.248 -61.8032 57.3922 177.5853 174.1857 -65.3399 54.4206 -64.2629 56.2115 175.972 55.4646 175.939 -64.3004 -28.4686 152.262 91.6025 -87.6669 -151.8535 28.8771 0.6871 179.9519 -178.9603 0.3045 -179.4332 0.3209 0.2225 179.9767 178.6063 -1.4231 -0.6828 179.2878 -0.3861 179.8162 179.8582 0.0605 0.5209 -179.8369 -179.4495 0.1927 0.0144 -179.6273 179.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517101 0.000000 3.890433 2.624830 0.000000 2.458783 1.549144 1.548819 0.000000 2.475497 1.551545 3.020690 2.500585 0.000000 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AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517766 0.000000 3.932497 2.674016 0.000000 2.472287 1.557793 1.564145 0.000000 2.489294 1.552385 3.044494 2.483078 0.000000 4.390242 2.974511 1.541898 2.576780 2.576741 0.000000 3.861386 2.572030 2.592560 2.893105 1.522972 1.422948 0.000000 2.549964 1.556888 3.259585 2.601307 2.545852 3.448313 3.149408 0.000000 4.758164 3.490087 1.560636 2.566409 4.177533 2.544181 3.672079 3.416171 0.000000 4.892860 3.909935 1.560877 2.510568 4.140793 2.530625 3.648114 4.747605 2.521637 0.000000 5.808015 4.372303 2.561342 3.902196 3.860856 1.420795 2.443824 4.637469 3.087184 3.076664 0.000000 5.008917 3.832226 3.884186 4.311572 2.531570 2.453146 1.419290 4.191789 4.825005 4.799988 2.796042 0.000000 1.480788 2.528025 4.531471 3.026211 3.853707 5.341620 5.080982 3.048149 5.008724 5.412425 6.731409 6.314219 0.000000 1.479850 2.539340 5.158240 3.828767 2.907865 5.288682 4.410318 3.188376 5.993780 6.190605 6.659406 5.247506 2.421889 0.000000 6.626969 5.218860 3.873229 5.048235 4.365408 2.473326 2.843462 5.408115 4.408420 4.387216 1.409366 2.435252 7.704101 7.241321 0.000000 6.290863 5.002037 4.397210 5.216448 3.844362 2.855799 2.469524 5.223140 5.139049 5.112238 2.439474 1.409325 7.525664 6.630489 1.414318 0.000000 2.751630 2.204103 2.163804 1.106129 3.467028 3.469013 3.928914 2.861812 2.569710 2.908061 4.683074 5.343646 2.717239 4.204683 5.922652 6.201388 0.000000 2.555378 2.134426 2.193490 1.107600 2.680116 3.052501 3.229457 3.506663 3.459132 2.518688 4.338226 4.579888 3.223502 3.867978 5.419686 5.521798 1.775121 0.000000 2.574326 2.158409 3.449578 2.746460 1.109921 3.110106 2.170086 3.481413 4.804659 4.182041 4.354905 3.034948 3.999729 2.956740 4.847270 4.310921 3.746202 2.470510 0.000000 2.831718 2.202126 4.047312 3.467818 1.105692 3.416512 2.143749 2.735323 5.015730 5.223792 4.558820 2.620374 4.207667 2.683416 4.808951 4.013261 4.350606 3.710834 1.780525 0.000000 2.912406 2.217445 3.512073 2.812906 3.514451 4.076367 4.070687 1.105019 3.293062 4.917576 5.210304 5.193588 2.851922 3.732285 6.134704 6.129715 2.629686 3.791356 4.343606 3.803393 0.000000 2.737254 2.202041 4.302650 3.549664 2.881702 4.291881 3.688493 1.106553 4.501356 5.779259 5.445565 4.485974 3.264434 2.832196 6.022067 5.609710 3.826147 4.315539 3.795052 2.635586 1.789535 0.000000 3.501133 2.209708 3.048647 2.949375 2.715167 2.917280 2.754919 1.103544 3.026950 4.608726 3.885761 3.639985 4.106579 4.103062 4.569615 4.468280 3.346095 3.924646 3.777185 2.909811 1.787215 1.780527 0.000000 5.789793 4.450392 2.215990 3.537806 4.901339 2.787213 4.087549 4.323837 1.104894 2.787606 2.780284 5.028740 6.108558 6.980461 4.055051 5.034072 3.630392 4.323857 5.526014 5.716592 4.266130 5.366018 3.729147 0.000000 4.942577 3.921343 2.198891 2.797837 4.868096 3.504250 4.590758 3.907674 1.106704 2.729367 4.094286 5.830809 4.892131 6.293609 5.456392 6.206006 2.367796 3.596759 5.385209 5.744878 3.506995 4.996104 3.763321 1.785529 0.000000 4.584108 3.284142 2.221250 2.843645 4.062464 2.841721 3.669047 2.735673 1.102512 3.505309 3.457550 4.743332 4.798048 5.672832 4.595303 5.144984 2.823314 3.898944 4.882988 4.708456 2.551196 3.749173 2.231719 1.782798 1.789381 0.000000 5.916685 4.813079 2.220097 3.496424 4.919944 2.830725 4.131014 5.468934 2.740054 1.105093 2.834746 5.084099 6.440871 7.179897 4.110195 5.091323 3.853089 3.607515 5.037301 5.957951 5.630880 6.514576 5.139555 2.547304 3.020641 3.783086 0.000000 4.872121 4.045467 2.210857 2.797130 3.982530 2.754305 3.571988 5.147932 3.499488 1.105018 3.345728 4.623817 5.576473 6.064450 4.454713 5.001772 3.410244 2.391586 3.751587 5.069029 5.477187 6.084279 5.086052 3.788297 3.771673 4.383054 1.788008 0.000000 4.993113 4.239163 2.202107 2.692994 4.781308 3.496035 4.544821 5.070498 2.791850 1.106778 4.119308 5.790056 5.227362 6.399780 5.464920 6.185872 2.681813 2.631744 4.771906 5.870540 5.026150 6.123024 5.098581 3.188673 2.539046 3.795641 1.787835 1.791966 0.000000 6.443460 5.021546 2.747933 4.274986 4.750908 2.179522 3.438568 5.234335 2.910222 2.912745 1.096390 3.892376 7.202199 7.438647 2.162272 3.426536 4.870436 4.727898 5.209126 5.528599 5.619762 6.143353 4.488468 2.269965 3.789358 3.485180 2.317606 3.397305 3.852669 0.000000 5.088803 4.142102 4.761530 4.912391 2.704181 3.441524 2.171927 4.495672 5.735172 5.712234 3.893590 1.097592 6.473411 5.013280 3.430613 2.172640 5.946190 5.104870 3.104330 2.374093 5.574107 4.534054 4.088694 6.033732 6.705676 5.552902 6.091987 5.445925 6.653775 4.989929 0.000000 2.188826 2.927813 4.980719 3.624880 4.308143 5.732450 5.464733 2.847764 5.173759 6.047230 7.070839 6.632132 1.118147 2.765399 8.008067 7.818168 3.228485 4.078358 4.683724 4.488643 2.429428 2.868597 3.924214 6.261646 5.066497 4.742546 7.002324 6.348571 5.887286 7.535062 6.765763 0.000000 2.139056 2.754122 4.083639 2.647255 4.181714 5.162529 5.193518 3.334860 4.456488 4.780344 6.496648 6.537101 1.101562 3.390125 7.612685 7.632532 2.009862 2.848863 4.304058 4.764285 2.938116 3.852179 4.267363 5.551061 4.145295 4.415354 5.794812 5.049906 4.419807 6.813889 6.864121 1.797397 0.000000 2.112367 3.458466 5.475504 3.925788 4.598275 6.277295 5.933489 4.087561 6.044010 6.201919 7.684448 7.119205 1.105564 2.621450 8.630244 8.383769 3.627203 3.877874 4.540362 4.874711 3.925686 4.155352 5.160780 7.141657 5.866255 5.889345 7.269499 6.245247 5.943942 8.172016 7.181021 1.792558 1.777974 0.000000 2.138461 2.806259 5.253281 4.095804 2.545641 5.103891 4.020689 3.614626 6.269835 6.229479 6.406083 4.644502 3.385610 1.101339 6.815636 6.052547 4.711261 4.010662 2.417015 2.133232 4.382942 3.264626 4.325412 7.167735 6.710879 6.009225 7.172813 5.955211 6.593070 7.283267 4.260001 3.813667 4.238984 3.588513 0.000000 2.194324 2.914021 5.580809 4.361615 3.354088 5.635464 4.733950 2.984165 6.191673 6.792535 6.948744 5.461958 2.805281 1.119678 7.465697 6.814151 4.655281 4.639433 3.703744 2.884338 3.491025 2.280546 3.882050 7.161516 6.531254 5.677418 7.721856 6.796142 7.028358 7.739950 5.173677 2.687181 3.832879 3.116261 1.799352 0.000000 2.107474 3.466831 5.994196 4.555752 3.897024 6.251672 5.416893 4.166452 6.845928 6.884680 7.642791 6.259718 2.582459 1.105375 8.259695 7.650534 4.793942 4.428850 3.735754 3.718458 4.545716 3.807935 5.142392 7.869567 7.023425 6.579923 7.925432 6.698022 6.972662 8.388793 5.985478 3.003334 3.585045 2.291924 1.776417 1.791810 0.000000 7.706095 6.282705 4.737585 6.027953 5.461262 3.461252 3.939290 6.402319 5.095137 5.075929 2.176378 3.433223 8.748683 8.334881 1.095880 2.183720 6.846951 6.397552 5.920595 5.883044 7.072654 7.022297 5.504706 4.535505 6.109998 5.321132 4.588005 5.178447 6.133472 2.486620 4.342580 9.033266 8.609822 9.689083 7.903522 8.538815 9.355440 0.000000 7.184805 5.958572 5.492989 6.277668 4.710047 3.951548 3.459590 6.120394 6.196539 6.169136 3.436894 2.178706 8.465809 7.371058 2.184782 1.095781 7.273188 6.551284 5.126959 4.698190 7.063163 6.381892 5.352331 6.036639 7.274613 6.152365 6.096322 6.004635 7.253277 4.335155 2.505356 8.729847 8.640082 9.293819 6.703000 7.502354 8.379240 2.524264 0.000000 0.8626487 0.3976971 0.3126059 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9587 LenP2D= 31868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -638.869943846147 -638.995087234003 -0.125143387856 -639.224616560490 -0.229529326487 -639.221622651581 0.002993908909 -639.229842715008 -0.008220063427 -639.230191589938 -0.000348874930 -639.230207084503 -0.000015494565 -639.230208625655 -0.000001541152 -639.230251360495 -0.000042734839 -639.230251942111 -0.000000581616 -639.230251818045 0.000000124066 -639.230252009784 -0.000000191738 -639.230252014566 -0.000000004783 -639.230252014872 -0.000000000306 -639.230252014880 -0.000000000008 -639.230252014876 0.000000000004 -639.230252015 16 6.363073592207e+02 -3.833902130973e+03 1.383102945670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92877936e-01 5.55822734e-02 3.10778574e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009454769 -0.001571541 0.008930478 -0.003499416 -0.002553293 -0.010516384 -0.002096050 0.004566534 -0.000516077 -0.001436943 -0.001799465 -0.006099309 -0.010593829 -0.000806777 -0.005163150 -0.003411360 0.004355927 -0.000607231 -0.002249431 -0.007475652 0.001096894 0.005990672 0.000363607 0.002857105 0.001492222 0.000162778 0.005732444 0.001328578 0.000803058 -0.001327650 0.002847008 0.005062678 0.000759169 -0.000005761 -0.001585513 0.000171438 0.004490897 -0.000063618 -0.013387784 0.004134253 0.003786613 -0.014329430 0.008893923 0.003434096 0.001215136 0.006960490 -0.009001128 -0.000214529 0.004493266 0.001047536 0.001829817 0.000213265 -0.003336421 0.002095105 -0.003442415 0.002368728 0.002368309 0.002734105 0.001353617 0.000757823 -0.004421062 0.005881824 0.002424072 -0.002398318 -0.007314907 0.001889334 0.000121115 -0.003791011 0.001078984 0.006823515 0.002316841 0.000558880 -0.005713097 0.006360206 -0.001253263 0.000640526 0.002155401 0.002500152 0.006081608 0.002874046 0.001872129 -0.000489203 -0.003617042 -0.005259575 -0.006245478 0.005587894 0.000339162 0.001774094 0.003552168 0.000538676 -0.003038975 -0.005293228 -0.000251368 -0.002523942 -0.001601829 0.009490842 -0.002175198 -0.000963988 -0.000107920 -0.002121841 -0.001105839 -0.000103446 0.000144498 -0.001519532 0.000380863 -0.001537546 -0.001130935 0.009412974 -0.001938642 0.001541810 -0.000375664 0.005799366 0.001216375 0.000878251 0.003829875 -0.004260016 0.000334742 0.014329430 0.004359375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -639.237849566358 -639.237879709606 -0.000030143248 -639.237879372864 0.000000336742 -639.237902633500 -0.000023260636 -639.237902973884 -0.000000340384 -639.237902894024 0.000000079860 -639.237903124427 -0.000000230403 -639.237903129905 -0.000000005479 -639.237903130166 -0.000000000261 -639.237903130168 -0.000000000003 -639.237903130185 -0.000000000017 -639.237903130 11 6.357202254372e+02 -3.811074742987e+03 1.372043271907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.981387 -9.932919 -9.914507 -9.904852 -9.903881 -9.902951 -9.902257 -9.896992 -9.896599 -9.894346 -9.894087 -9.889902 -9.881359 -9.878576 -9.878004 -9.874881 -0.828289 -0.779009 -0.735220 -0.709348 -0.669117 -0.656822 -0.632025 -0.616865 -0.606790 -0.598639 -0.570191 -0.544137 -0.522729 -0.496349 -0.457108 -0.444747 -0.430410 -0.411685 -0.404820 -0.393096 -0.389016 -0.387147 -0.375940 -0.374033 -0.360460 -0.351890 -0.350052 -0.340791 -0.336062 -0.328038 -0.326881 -0.323272 -0.317566 -0.306964 -0.304765 -0.297699 -0.291603 -0.286147 -0.273326 -0.263535 -0.255293 -0.211914 -0.205208 -0.153047 -0.031107 -0.025419 0.072620 0.085818 0.094114 0.095605 0.101917 0.107938 0.110837 0.115271 0.119046 0.125827 0.130254 0.132307 0.133045 0.141345 0.144525 0.147216 0.154446 0.161120 0.163112 0.171031 0.174901 0.180961 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80.069754 6.357202254372D+02 PT2479.800S 2017-11-10T16:36:49.000+01:00 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.124636 0.441517 0.162397 -0.565325 -0.685262 0.337384 0.291373 -0.807556 -0.752922 -0.769182 -0.406571 -0.430828 -0.659493 -0.666819 -0.293120 -0.255793 0.198138 0.237763 0.253094 0.222381 0.225243 0.219576 0.237144 0.218145 0.215856 0.234665 0.214332 0.230877 0.220948 0.236292 0.242830 0.198030 0.232052 0.224567 0.247818 0.198050 0.219695 0.228434 0.228908 0.00000 -9.90295 -9.90226 -9.89699 -9.89660 -9.89435 -9.89409 -9.88990 -9.88136 -9.87858 -9.87800 -9.87488 -0.82829 -0.77901 -0.73522 -0.70935 -0.66912 -0.65682 -0.63203 -0.61686 -0.60679 -0.59864 -0.57019 -0.54414 -0.52273 -0.49635 -0.45711 -0.44475 -0.43041 -0.41168 -0.40482 -0.39310 -0.38902 -0.38715 -0.37594 -0.37403 -0.36046 -0.35189 -0.35005 -0.34079 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194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98139 -9.93292 -9.91451 -9.90485 -9.90388 -9.90295 -9.90226 -9.89699 -9.89660 -9.89435 -9.89409 -9.88990 -9.88136 -9.87858 -9.87800 -9.87488 -0.82829 -0.77901 -0.73522 -0.70935 -0.66912 -0.65682 -0.63203 -0.61686 -0.60679 -0.59864 -0.57019 -0.54414 -0.52273 -0.49635 -0.45711 -0.44475 -0.43041 -0.41168 -0.40482 -0.39310 -0.38902 -0.38715 -0.37594 -0.37403 -0.36046 -0.35189 -0.35005 -0.34079 -0.33606 -0.32804 -0.32688 -0.32327 -0.31757 -0.30696 -0.30476 -0.29770 -0.29160 -0.28615 -0.27333 -0.26353 -0.25529 -0.21191 -0.20521 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0.51854 0.25083 0.51742 0.24723 0.51079 0.29355 0.51678 0.25170 0.51328 0.27092 0.51739 0.23317 0.51008 0.30508 0.51301 0.27012 0.51676 0.25933 0.51656 0.25823 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.128200 0.433332 0.148825 -0.537965 -0.676194 0.342500 0.278832 -0.807006 -0.753842 -0.745264 -0.410137 -0.427500 -0.644430 -0.651859 -0.279871 -0.254288 0.199127 0.231410 0.249267 0.223376 0.218155 0.215850 0.242798 0.214925 0.209615 0.246044 0.211969 0.226512 0.214789 0.230628 0.235354 0.195658 0.231519 0.215795 0.249443 0.184848 0.216864 0.223913 0.225206 0.00000 -2.83669942e-01 3.36239502e-02 2.35214839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7210 0.0855 0.5979 0.9405 -93.9562 -93.0663 -104.1139 0.9985 -0.8506 0.5814 3.0893 3.9792 -7.0685 0.9985 -0.8506 0.5814 37.7204 -24.2707 -14.7431 13.0212 -7.3770 4.4140 5.0058 -3.1814 -5.7642 -0.4010 -3080.4486 -1434.4516 -499.6556 -44.1652 40.6360 -66.5914 5.9219 -5.5552 1.4699 -750.3218 -678.9551 -342.7202 5.4572 7.5848 -6.7732 0 -639.2379031 6.124E-9 2.449E-5 2.2968194,2.9584023,-5.2552216,0.7423674,-0.6323922,0.4322417 C01 [X(C15H23N1)] -0.2836699 0.033624 0.2352148 @ -0.000004821 -0.000039275 0.000080616 -0.000087711 0.000012706 -0.000105256 -0.000012380 0.000028768 0.000020955 0.000070348 -0.000005790 0.000005978 0.000005698 0.000044785 0.000045836 -0.000025922 -0.000026218 0.000021455 -0.000014776 0.000024281 -0.000022551 0.000042867 -0.000045654 0.000046915 0.000012143 0.000004735 -0.000004747 0.000009356 -0.000000955 0.000004962 0.000013403 0.000001129 0.000000830 -0.000006607 -0.000009270 -0.000015701 0.000007096 -0.000028851 -0.000028283 0.000024954 0.000092307 0.000026555 0.000002277 -0.000008469 -0.000005604 -0.000002858 -0.000000888 -0.000001828 -0.000001857 0.000003223 -0.000005878 -0.000016669 -0.000009912 0.000006597 0.000032567 -0.000004734 -0.000022744 -0.000049926 -0.000012512 -0.000005764 -0.000006442 0.000004508 -0.000021367 -0.000007332 -0.000018353 -0.000023325 -0.000003546 -0.000001171 -0.000017279 0.000004722 -0.000003332 0.000009047 -0.000004222 -0.000007633 0.000004380 -0.000000172 -0.000002764 0.000025352 0.000017352 0.000008459 0.000005423 0.000005786 0.000006714 -0.000001529 0.000003638 0.000006576 0.000008700 0.000002651 -0.000006115 0.000003836 -0.000002946 -0.000002369 -0.000008925 -0.000004861 0.000010255 -0.000005405 0.000007718 0.000005982 0.000024125 -0.000009279 0.000018191 -0.000013451 0.000007104 -0.000019529 -0.000020897 -0.000004811 -0.000003992 0.000002384 -0.000006796 0.000000484 -0.000006377 0.000003846 -0.000007958 0.000002889 0.000000409 -0.000007358 -0.000009925 194.16719999999992 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000207948 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2231.inp" -scrdir="/scratch/" chk=000207948-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207948 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000303 0.000064 0.013363 0.003338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.0733644885 206 476 206 60 60 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 39 39 39 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 0 194.16719999999992 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517766 0.000000 3.932497 2.674015 0.000000 2.472288 1.557793 1.564144 0.000000 2.489295 1.552385 3.044494 2.483079 0.000000 4.390243 2.974511 1.541898 2.576780 2.576741 0.000000 3.861387 2.572030 2.592559 2.893104 1.522972 1.422948 0.000000 2.549965 1.556888 3.259584 2.601307 2.545852 3.448312 3.149408 0.000000 4.758164 3.490087 1.560636 2.566408 4.177533 2.544181 3.672079 3.416171 0.000000 4.892860 3.909936 1.560877 2.510568 4.140793 2.530625 3.648114 4.747604 2.521636 0.000000 5.808016 4.372303 2.561342 3.902196 3.860856 1.420795 2.443824 4.637468 3.087184 3.076664 0.000000 5.008918 3.832226 3.884186 4.311572 2.531570 2.453146 1.419290 4.191789 4.825005 4.799988 2.796042 0.000000 1.480787 2.528024 4.531470 3.026211 3.853706 5.341619 5.080981 3.048149 5.008723 5.412425 6.731408 6.314218 0.000000 1.479851 2.539340 5.158239 3.828768 2.907864 5.288681 4.410317 3.188377 5.993781 6.190605 6.659406 5.247506 2.421889 0.000000 6.626969 5.218860 3.873228 5.048234 4.365408 2.473326 2.843462 5.408115 4.408420 4.387215 1.409365 2.435252 7.704101 7.241321 0.000000 6.290863 5.002037 4.397210 5.216448 3.844362 2.855800 2.469524 5.223140 5.139049 5.112239 2.439474 1.409325 7.525664 6.630488 1.414319 0.000000 2.751630 2.204103 2.163804 1.106129 3.467028 3.469013 3.928914 2.861812 2.569709 2.908060 4.683075 5.343646 2.717239 4.204684 5.922652 6.201389 0.000000 2.555378 2.134426 2.193490 1.107600 2.680116 3.052501 3.229456 3.506663 3.459132 2.518689 4.338226 4.579888 3.223501 3.867978 5.419686 5.521798 1.775121 0.000000 2.574327 2.158409 3.449578 2.746461 1.109921 3.110107 2.170086 3.481413 4.804659 4.182041 4.354905 3.034947 3.999729 2.956739 4.847270 4.310921 3.746202 2.470510 0.000000 2.831719 2.202126 4.047312 3.467818 1.105692 3.416513 2.143749 2.735324 5.015730 5.223792 4.558820 2.620374 4.207667 2.683415 4.808951 4.013261 4.350606 3.710834 1.780525 0.000000 2.912406 2.217444 3.512072 2.812906 3.514451 4.076366 4.070686 1.105019 3.293062 4.917575 5.210303 5.193587 2.851922 3.732285 6.134703 6.129715 2.629686 3.791356 4.343605 3.803393 0.000000 2.737254 2.202041 4.302650 3.549664 2.881702 4.291882 3.688493 1.106554 4.501356 5.779259 5.445566 4.485975 3.264433 2.832196 6.022067 5.609710 3.826148 4.315539 3.795052 2.635587 1.789536 0.000000 3.501134 2.209709 3.048647 2.949375 2.715167 2.917280 2.754919 1.103545 3.026951 4.608726 3.885761 3.639985 4.106579 4.103062 4.569615 4.468280 3.346096 3.924647 3.777185 2.909811 1.787215 1.780527 0.000000 5.789794 4.450392 2.215991 3.537806 4.901339 2.787213 4.087549 4.323837 1.104894 2.787606 2.780284 5.028740 6.108558 6.980461 4.055051 5.034073 3.630392 4.323857 5.526014 5.716592 4.266130 5.366018 3.729148 0.000000 4.942577 3.921343 2.198891 2.797837 4.868096 3.504250 4.590758 3.907673 1.106704 2.729366 4.094286 5.830808 4.892131 6.293610 5.456392 6.206006 2.367796 3.596759 5.385209 5.744878 3.506995 4.996105 3.763321 1.785529 0.000000 4.584109 3.284142 2.221250 2.843645 4.062464 2.841721 3.669048 2.735673 1.102512 3.505309 3.457551 4.743333 4.798048 5.672832 4.595303 5.144985 2.823314 3.898944 4.882989 4.708457 2.551195 3.749174 2.231719 1.782798 1.789381 0.000000 5.916685 4.813080 2.220098 3.496424 4.919944 2.830725 4.131014 5.468934 2.740054 1.105093 2.834746 5.084098 6.440871 7.179897 4.110195 5.091323 3.853090 3.607516 5.037301 5.957952 5.630880 6.514577 5.139556 2.547304 3.020641 3.783087 0.000000 4.872122 4.045468 2.210858 2.797130 3.982531 2.754305 3.571988 5.147931 3.499488 1.105019 3.345729 4.623817 5.576473 6.064450 4.454712 5.001772 3.410245 2.391587 3.751588 5.069029 5.477187 6.084280 5.086052 3.788297 3.771672 4.383054 1.788007 0.000000 4.993112 4.239163 2.202107 2.692993 4.781307 3.496035 4.544820 5.070497 2.791849 1.106778 4.119308 5.790055 5.227361 6.399780 5.464919 6.185872 2.681812 2.631744 4.771906 5.870540 5.026150 6.123024 5.098581 3.188674 2.539046 3.795642 1.787835 1.791965 0.000000 6.443461 5.021547 2.747933 4.274986 4.750908 2.179522 3.438568 5.234334 2.910222 2.912745 1.096391 3.892376 7.202199 7.438647 2.162272 3.426537 4.870436 4.727899 5.209126 5.528600 5.619762 6.143354 4.488469 2.269965 3.789357 3.485180 2.317606 3.397305 3.852669 0.000000 5.088804 4.142102 4.761530 4.912391 2.704181 3.441524 2.171927 4.495672 5.735172 5.712234 3.893590 1.097592 6.473410 5.013280 3.430613 2.172639 5.946190 5.104870 3.104329 2.374093 5.574107 4.534055 4.088694 6.033732 6.705676 5.552903 6.091986 5.445925 6.653775 4.989929 0.000000 2.188826 2.927813 4.980719 3.624880 4.308143 5.732450 5.464733 2.847765 5.173760 6.047230 7.070839 6.632132 1.118147 2.765400 8.008067 7.818168 3.228485 4.078357 4.683724 4.488643 2.429428 2.868597 3.924215 6.261647 5.066497 4.742546 7.002324 6.348571 5.887286 7.535062 6.765763 0.000000 2.139056 2.754122 4.083639 2.647255 4.181714 5.162529 5.193518 3.334860 4.456488 4.780344 6.496648 6.537102 1.101563 3.390126 7.612685 7.632532 2.009862 2.848862 4.304058 4.764285 2.938116 3.852179 4.267364 5.551062 4.145295 4.415355 5.794812 5.049906 4.419807 6.813889 6.864121 1.797398 0.000000 2.112366 3.458466 5.475503 3.925788 4.598274 6.277295 5.933488 4.087561 6.044010 6.201919 7.684447 7.119204 1.105564 2.621451 8.630244 8.383768 3.627203 3.877873 4.540361 4.874711 3.925686 4.155352 5.160781 7.141657 5.866255 5.889345 7.269499 6.245247 5.943941 8.172017 7.181021 1.792558 1.777973 0.000000 2.138462 2.806259 5.253281 4.095804 2.545641 5.103891 4.020688 3.614627 6.269836 6.229479 6.406083 4.644502 3.385610 1.101339 6.815635 6.052547 4.711261 4.010662 2.417014 2.133232 4.382942 3.264627 4.325413 7.167735 6.710879 6.009226 7.172813 5.955211 6.593070 7.283267 4.260001 3.813668 4.238985 3.588514 0.000000 2.194325 2.914021 5.580808 4.361616 3.354088 5.635464 4.733950 2.984165 6.191673 6.792535 6.948744 5.461958 2.805281 1.119679 7.465697 6.814151 4.655282 4.639433 3.703744 2.884338 3.491025 2.280545 3.882050 7.161516 6.531255 5.677418 7.721856 6.796142 7.028358 7.739951 5.173677 2.687181 3.832880 3.116261 1.799352 0.000000 2.107474 3.466831 5.994196 4.555753 3.897024 6.251672 5.416893 4.166453 6.845928 6.884681 7.642790 6.259718 2.582459 1.105376 8.259694 7.650534 4.793943 4.428850 3.735754 3.718458 4.545716 3.807935 5.142393 7.869567 7.023425 6.579924 7.925432 6.698023 6.972662 8.388793 5.985478 3.003334 3.585046 2.291924 1.776418 1.791811 0.000000 7.706095 6.282705 4.737584 6.027952 5.461262 3.461251 3.939290 6.402318 5.095137 5.075929 2.176377 3.433222 8.748682 8.334880 1.095880 2.183721 6.846951 6.397552 5.920594 5.883044 7.072653 7.022297 5.504706 4.535504 6.109997 5.321132 4.588004 5.178446 6.133471 2.486619 4.342580 9.033266 8.609822 9.689083 7.903521 8.538815 9.355440 0.000000 7.184806 5.958572 5.492988 6.277668 4.710047 3.951548 3.459590 6.120394 6.196539 6.169135 3.436894 2.178705 8.465808 7.371058 2.184782 1.095780 7.273188 6.551284 5.126959 4.698190 7.063163 6.381893 5.352331 6.036638 7.274613 6.152365 6.096322 6.004634 7.253276 4.335155 2.505356 8.729847 8.640082 9.293818 6.703000 7.502354 8.379239 2.524264 0.000000 C15H23N 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 0 194.16719999999992 AuxInfo=1/0/N:9,10,8,13,14,16,15,12,11,5,4,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:39NCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s5s6;s2;s3;s3;s6;s7;s1;s1;s11;s12s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8626487 0.3976971 0.3126059 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= 10153 NPrTT= 50491 LenC2= 9587 LenP2D= 31868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -638.892351270519 -639.010841988930 -0.118490718411 -639.233005706916 -0.222163717986 -639.230274115564 0.002731591351 -639.237423388339 -0.007149272774 -639.237780932203 -0.000357543865 -639.237798630643 -0.000017698440 -639.237800621313 -0.000001990670 -639.237977492852 -0.000176871539 -639.237977934264 -0.000000441412 -639.237977809294 0.000000124970 -639.237978077436 -0.000000268142 -639.237978083044 -0.000000005608 -639.237978083201 -0.000000000157 -639.237978083213 -0.000000000013 -639.237978083214 0.000000000000 -639.237978083 16 6.357198005602e+02 -3.811074107184e+03 1.372042964052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749243. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.60D+02 7.25D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.42D+01 1.47D+00. 117 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.71D-01 3.79D-02. 117 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.45D-05 4.25D-04. 51 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 4.46D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.56D-13 4.12D-08. 1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 4.12D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.355 -3.831 172.693 5.268 1.300 116.027 324.179 -2.983 315.698 17.952 5.564 194.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3135S 2017-11-10T16:50:01.000+01:00 -13.98139 -9.93293 -9.91453 -9.90486 -9.90388 -9.90295 -9.90227 -9.89700 -9.89661 -9.89435 -9.89410 -9.88990 -9.88137 -9.87858 -9.87801 -9.87488 -0.82829 -0.77902 -0.73523 -0.70935 -0.66912 -0.65683 -0.63203 -0.61687 -0.60679 -0.59864 -0.57019 -0.54414 -0.52273 -0.49635 -0.45711 -0.44475 -0.43041 -0.41169 -0.40483 -0.39310 -0.38902 -0.38715 -0.37594 -0.37404 -0.36046 -0.35189 -0.35005 -0.34079 -0.33606 -0.32804 -0.32688 -0.32328 -0.31757 -0.30697 -0.30477 -0.29770 -0.29161 -0.28615 -0.27333 -0.26354 -0.25530 -0.21191 -0.20521 -0.15305 -0.03111 -0.02542 0.07262 0.08581 0.09411 0.09560 0.10192 0.10794 0.11083 0.11526 0.11903 0.12582 0.13025 0.13231 0.13304 0.14134 0.14452 0.14722 0.15444 0.16112 0.16311 0.17103 0.17489 0.18096 0.18426 0.19148 0.19872 0.20025 0.20541 0.21300 0.21542 0.22654 0.22751 0.23271 0.24275 0.24811 0.24870 0.26173 0.26713 0.27315 0.28635 0.29408 0.29472 0.30779 0.32040 0.32179 0.32432 0.33743 0.34047 0.34453 0.35147 0.36599 0.37039 0.37465 0.37893 0.38304 0.38543 0.39357 0.40423 0.41177 0.41443 0.42095 0.43695 0.43728 0.44580 0.45637 0.46212 0.46865 0.47478 0.48678 0.50239 0.52001 0.52544 0.54047 0.56131 0.57253 0.58277 0.58631 0.60493 0.62614 0.63908 0.64342 0.66355 0.67471 0.69563 0.70668 0.74958 0.79124 0.82743 0.85497 0.88887 0.89625 0.91988 0.93206 0.94643 0.95127 0.96957 0.97598 0.98271 0.99982 1.00426 1.01911 1.04502 1.05796 1.07834 1.08720 1.10235 1.12195 1.13164 1.13941 1.14031 1.14692 1.15404 1.17654 1.18626 1.19465 1.22093 1.22694 1.24136 1.26019 1.29155 1.30719 1.32835 1.33181 1.34414 1.39018 1.46140 1.50157 1.56226 1.57669 22.35649 22.52794 22.56508 22.59295 22.60491 22.61197 22.61719 22.64492 22.65987 22.69250 22.70719 22.71437 22.73955 22.77109 22.80995 31.57299 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.128066 0.433107 0.148774 -0.538064 -0.676154 0.342200 0.279306 -0.806896 -0.753958 -0.745235 -0.410151 -0.427644 -0.644442 -0.651859 -0.279888 -0.254253 0.199146 0.231443 0.249257 0.223389 0.218133 0.215845 0.242811 0.214939 0.209646 0.246073 0.211979 0.226521 0.214783 0.230614 0.235381 0.195658 0.231509 0.215794 0.249450 0.184858 0.216864 0.223929 0.225202 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 N C C C C C C C C C C C C C C C -0.128066 0.433107 0.148774 -0.107475 -0.203508 0.342200 0.279306 -0.130108 -0.083300 -0.091953 -0.179538 -0.192263 -0.001480 -0.000686 -0.055959 -0.029052 0.00000 -2.80983448e-01 4.93609316e-02 2.35579246e-01 2.00354680e+02 -3.83070456e+00 1.72693369e+02 5.26765433e+00 1.30010317e+00 1.16026713e+02 -0.0001 0.0007 0.0007 7.8256 12.8394 18.5332 54.8959 79.1887 108.2485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7177 79.1703 108.2247 117.8285 156.0810 194.9533 209.2351 235.4097 239.4574 241.3004 264.2343 272.2950 277.0570 292.7034 311.2067 318.6182 337.4708 358.6217 373.6648 387.7100 447.8814 454.1836 488.2553 508.4327 539.5811 547.4259 559.2385 609.3084 693.3377 729.4613 761.8909 768.0555 803.2389 826.9201 868.4480 872.9197 906.5981 927.2248 928.8508 945.3776 950.9570 965.9363 981.7459 985.4588 1012.2782 1031.6355 1040.7320 1055.5891 1080.1480 1085.2366 1105.5718 1130.8712 1135.0478 1150.4780 1168.7175 1174.5834 1194.4627 1208.2485 1213.7883 1244.4120 1252.2764 1265.9160 1278.6203 1305.4407 1319.7889 1348.6332 1375.7497 1377.5109 1379.8236 1397.5069 1418.6431 1435.5918 1444.3696 1454.4857 1460.7645 1464.3868 1467.7868 1469.7435 1474.0490 1479.2120 1480.0731 1484.8322 1485.6870 1491.6067 1493.9561 1496.3015 1588.3474 1611.7166 2852.2467 2872.9251 2962.3246 2970.9970 2975.8727 2978.8287 2984.9427 3022.3552 3024.3902 3030.7447 3041.6896 3063.8271 3064.1110 3070.0881 3078.3924 3080.1853 3089.4370 3093.4592 3096.5925 3109.8800 3120.1711 3136.4261 3157.2933 2.7155 2.9487 2.8875 2.7560 2.9524 1.6044 1.1664 2.3257 1.4115 1.1952 1.3336 1.6205 1.3785 2.3762 2.4805 3.1026 2.8732 2.6794 2.6426 2.1889 2.3174 2.7977 3.0719 2.8351 2.9952 2.9274 3.3100 5.3174 4.7257 2.5003 2.3812 1.7995 3.3857 3.2050 1.7550 1.6449 1.7487 1.5463 2.2705 1.8300 1.4265 2.0272 1.6388 1.4084 1.3501 1.5225 2.4653 2.0597 2.3056 1.2582 1.7022 1.9542 1.5042 1.6133 3.1878 1.0743 2.2375 2.0999 2.1904 2.1987 2.2184 2.1397 2.4517 1.6658 1.4049 1.6177 1.2339 2.7860 1.4807 1.2184 1.1362 2.1806 1.1589 1.1212 1.0735 1.0616 1.0594 1.0549 1.1197 1.2303 1.0669 1.1126 1.1669 1.0807 1.0711 1.2753 6.7964 6.2576 1.0580 1.0572 1.0620 1.0353 1.0366 1.0395 1.0559 1.0760 1.0742 1.0966 1.1015 1.0984 1.0991 1.0981 1.1000 1.0993 1.0966 1.0965 1.0979 1.0867 1.0868 1.0930 1.1005 0.0048 0.0109 0.0199 0.0225 0.0424 0.0359 0.0301 0.0759 0.0477 0.0410 0.0549 0.0708 0.0623 0.1199 0.1415 0.1856 0.1928 0.2030 0.2174 0.1939 0.2739 0.3400 0.4315 0.4318 0.5138 0.5169 0.6099 1.1631 1.3385 0.7839 0.8144 0.6254 1.2870 1.2912 0.7798 0.7385 0.8468 0.7833 1.1542 0.9637 0.7601 1.1144 0.9306 0.8059 0.8151 0.9547 1.5732 1.3522 1.5849 0.8731 1.2259 1.4725 1.1418 1.2581 2.5654 0.8732 1.8809 1.8062 1.9013 2.0061 2.0497 2.0203 2.3615 1.6726 1.4418 1.7335 1.3760 3.1148 1.6610 1.4020 1.3473 2.6479 1.4244 1.3974 1.3497 1.3413 1.3447 1.3426 1.4334 1.5860 1.3770 1.4453 1.5175 1.4166 1.4085 1.6822 10.1023 9.5772 5.0710 5.1410 5.4907 5.3843 5.4088 5.4344 5.5431 5.7910 5.7891 5.9348 6.0041 6.0750 6.0799 6.0980 6.1420 6.1450 6.1669 6.1821 6.2025 6.1922 6.2339 6.3351 6.4637 0.3523 0.1958 0.2045 0.7595 0.0912 0.5631 0.6156 0.8291 0.5560 0.7578 0.0817 0.8337 0.3687 0.2464 0.2100 2.0584 0.9755 2.6259 0.5210 1.0071 5.9177 6.8475 2.5923 4.0699 0.6073 2.3574 2.3043 4.3836 1.0841 10.2794 27.3122 36.7861 3.9921 3.8093 3.9840 3.1042 0.2502 2.0181 17.0095 3.3371 0.8469 13.7390 6.6800 1.7390 2.6079 8.3836 15.3681 18.7629 6.6363 7.3421 22.2578 20.4908 1.5645 9.9524 6.8368 0.0460 0.7461 2.4360 3.0053 2.5377 17.7512 5.4980 11.9299 4.7034 2.1248 28.5468 0.9092 14.4235 27.7554 12.2910 3.4685 13.9500 8.7356 10.9773 0.8494 4.9290 9.3148 3.4748 2.5078 2.1956 11.6631 2.0386 35.8403 13.5979 6.1564 20.1481 2.2110 1.2753 81.1413 146.7721 19.9210 25.4066 31.2628 29.7327 36.5499 33.9429 70.5151 23.9829 28.6843 31.1491 5.3162 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