Gaussian 09 GINC-KIMIK2019 CBGUSER 000110503 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28363.inp" -scrdir="/scratch/" chk=000110503.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110503 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 8 15 9 16 13 6 6 11 8 10 13 12 10 11 24 12 25 14 17 18 21 26 27 22 28 29 19 30 20 31 23 32 23 33 34 35 36 37 38 39 40 1.3628 1.426 1.3635 1.4256 1.2401 1.2537 1.2538 1.4221 1.3758 1.3768 1.4942 1.3949 1.3949 1.3949 1.0863 1.3948 1.0874 1.4542 1.3949 1.3948 1.5138 1.0972 1.0953 1.5139 1.0972 1.0954 1.395 1.0857 1.3949 1.0867 1.3948 1.086 1.3949 1.0859 1.0935 1.0949 1.0951 1.0936 1.095 1.0947 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 4 5 8 8 10 1 1 7 2 2 10 7 7 9 6 6 9 8 8 11 3 3 7 13 13 17 1 1 1 21 21 26 2 2 2 22 22 28 14 14 19 14 14 20 17 17 23 18 18 23 15 15 15 34 34 35 16 16 16 37 37 38 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 16 5 11 11 10 13 13 7 12 12 10 11 11 9 24 24 9 12 12 11 25 25 7 14 14 17 18 18 21 26 27 26 27 27 22 28 29 28 29 29 19 30 30 20 31 31 23 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 20 40 40 117.0019 116.9874 122.2035 118.9006 118.8959 122.7445 119.5164 117.7391 122.2273 119.1384 118.6343 118.9156 121.0836 120.0008 118.6134 120.7899 120.5944 120.7641 119.2339 120.0019 120.0051 118.6925 121.2993 117.3111 120.2741 122.4148 120.0093 119.9931 119.9976 109.0132 111.0404 108.9808 109.1856 109.7864 108.8216 109.0113 111.084 108.9239 109.2022 109.7921 108.8144 120.0036 122.4396 117.5567 120.0019 121.4588 118.5393 119.9939 120.0301 119.976 119.9967 120.0185 119.9848 110.9667 110.6362 110.5899 108.8404 108.8137 106.879 110.8974 110.6672 110.7152 108.8327 108.6828 106.9306 120.0064 119.9986 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 9 9 9 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 2 2 11 11 2 2 10 10 6 6 9 9 3 3 7 7 13 13 18 18 13 13 17 17 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 14 14 30 30 14 14 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 15 15 15 9 9 16 16 16 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 7 12 21 26 27 10 11 22 28 29 9 12 9 12 1 12 1 12 9 24 9 24 3 14 3 14 11 25 11 25 7 24 7 24 6 12 6 12 8 25 8 25 17 18 17 18 19 30 19 30 20 31 20 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 23 32 23 32 23 33 23 33 20 40 20 40 19 40 19 40 120.041 -59.9964 -150.6065 -30.2767 89.5814 -60.0017 119.9825 -150.598 -30.2217 89.6179 -179.9941 0.002 -0.0211 179.9749 179.9593 -0.0034 -0.0283 -179.9911 0.0012 -179.4427 179.989 0.5451 90.0148 -90.013 -89.9735 89.9987 -179.9584 -0.5978 0.0056 179.3661 179.9833 -0.5717 -0.0011 179.4439 0.0154 -179.9807 179.9993 0.0033 179.9983 0.6548 -0.0056 -179.3491 179.9873 -0.0118 0.0159 -179.9832 -179.9901 0.0501 0.009 -179.9509 179.9893 -0.0133 -0.0098 179.9876 -179.2965 -58.3758 59.8474 59.2386 -179.8406 -61.6174 -59.9841 60.9367 179.1599 -178.1951 -57.3095 61.0763 60.2776 -178.8368 -60.451 -58.9498 61.9358 -179.6784 -0.0069 -179.9825 179.9549 -0.0207 0.0085 179.9927 -179.9889 -0.0047 0.0056 -179.9929 179.9813 -0.0173 -0.0064 179.9921 -179.9906 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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= 14878 NPrTT= 76779 LenC2= 12869 LenP2D= 40470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.31D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00288 0.00337 0.00480 0.00585 0.01195 0.01573 0.01826 0.01856 0.01958 0.01985 0.02047 0.02140 0.02154 0.02154 0.02156 0.02156 0.02157 0.02158 0.02158 0.02164 0.02178 0.02211 0.02247 0.02290 0.02385 0.02777 0.04285 0.05516 0.05615 0.05724 0.05730 0.05736 0.05769 0.05813 0.05896 0.09626 0.11098 0.11233 0.13641 0.13689 0.15122 0.15548 0.15816 0.15958 0.15977 0.15999 0.15999 0.16002 0.16005 0.16008 0.16026 0.16049 0.16239 0.21663 0.21967 0.21995 0.22034 0.22458 0.22704 0.23305 0.23575 0.24233 0.24502 0.24850 0.24971 0.24995 0.25091 0.26607 0.27817 0.30795 0.30972 0.31707 0.33319 0.33957 0.34064 0.34134 0.34181 0.34224 0.34235 0.34249 0.34269 0.34401 0.34479 0.34782 0.35030 0.35203 0.35275 0.35284 0.35292 0.35474 0.36770 0.37756 0.38681 0.40214 0.41046 0.42008 0.42226 0.42572 0.43750 0.45769 0.46263 0.46360 0.46489 0.46784 0.47790 0.48206 0.50283 0.51932 0.56711 0.74032 0.78533 0.81681 0.85971 RFO step: Lambda=-1.45630539D-09. 1 2 0.00023756 0.00000009 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.63748 2.80037 2.61709 2.81091 2.40163 2.45744 2.43290 2.79712 2.70071 2.66305 2.86161 2.66086 2.68152 2.70261 2.06519 2.67064 2.06317 2.82622 2.68316 2.68551 2.88233 2.09573 2.09537 2.88099 2.09462 2.09453 2.66509 2.06941 2.66148 2.06920 2.67457 2.07012 2.67683 2.06992 2.08821 2.08430 2.08461 2.08833 2.08385 2.08380 2.07096 2.06117 2.06376 2.15368 2.04385 2.08544 2.07882 2.16360 2.03803 2.03965 2.16129 2.08151 2.15422 2.08788 2.04080 2.14186 2.03888 2.10241 2.14681 2.02271 2.11360 2.10788 2.13805 2.03720 2.06335 2.10684 2.11141 2.13191 2.06519 2.08445 1.86190 1.90645 1.90301 1.94664 1.94731 1.89765 1.85342 1.90243 1.90608 1.94711 1.95014 1.90336 2.09804 2.09142 2.09360 2.09996 2.06665 2.11657 2.09540 2.09370 2.09408 2.09403 2.09485 2.09429 1.91684 1.93193 1.93326 1.89401 1.89569 1.89118 1.91649 1.93261 1.93141 1.89601 1.89703 1.88944 2.09430 2.09408 2.09479 -3.09867 0.00115 3.12892 -1.04788 1.02364 0.04306 -3.07201 3.10573 -1.07759 1.00029 2.87071 -0.25907 -0.29274 2.86067 3.05062 -0.05120 -0.00892 -3.11074 0.05798 -3.07378 3.12336 -0.00839 2.33829 -0.86343 -0.72301 2.35845 -3.09532 0.03442 0.00356 3.13330 -3.13103 0.00038 -0.01531 3.11610 -0.04645 3.08273 3.11997 -0.03403 -3.11307 0.03971 0.04009 -3.09031 2.73595 -0.34380 -0.34402 2.85942 -3.07807 0.04634 0.00101 3.12542 3.09606 -0.04210 0.01459 -3.12357 -3.14124 -1.05020 1.04797 1.06149 -3.13066 -1.03248 -1.06458 1.02646 3.12464 3.13219 -1.05727 1.03796 1.06154 -3.12792 -1.03269 -1.07427 1.01946 3.11469 -0.01404 3.12577 -3.13843 0.00138 -0.01709 3.12979 3.12097 -0.01534 0.01158 -3.13466 -3.12823 0.00872 0.00399 -3.13296 3.14029 0.00334 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00023 -0.00026 -0.00024 -0.00024 -0.00026 -0.00024 -0.00024 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63747 2.80039 2.61707 2.81091 2.40163 2.45742 2.43289 2.79714 2.70071 2.66305 2.86160 2.66088 2.68151 2.70258 2.06519 2.67063 2.06317 2.82623 2.68316 2.68550 2.88232 2.09573 2.09536 2.88098 2.09462 2.09453 2.66509 2.06941 2.66148 2.06920 2.67457 2.07012 2.67682 2.06992 2.08821 2.08430 2.08461 2.08832 2.08384 2.08381 2.07096 2.06118 2.06373 2.15370 2.04385 2.08542 2.07885 2.16360 2.03801 2.03965 2.16130 2.08149 2.15425 2.08786 2.04079 2.14184 2.03886 2.10243 2.14678 2.02272 2.11363 2.10787 2.13806 2.03720 2.06336 2.10683 2.11141 2.13192 2.06518 2.08445 1.86190 1.90644 1.90301 1.94664 1.94732 1.89765 1.85343 1.90243 1.90607 1.94712 1.95015 1.90336 2.09805 2.09142 2.09359 2.09996 2.06665 2.11656 2.09541 2.09370 2.09408 2.09403 2.09485 2.09430 1.91685 1.93195 1.93324 1.89401 1.89568 1.89118 1.91649 1.93264 1.93138 1.89601 1.89702 1.88944 2.09430 2.09409 2.09479 -3.09842 0.00142 3.12876 -1.04805 1.02346 0.04279 -3.07216 3.10597 -1.07734 1.00053 2.86977 -0.25998 -0.29373 2.85970 3.05061 -0.05123 -0.00892 -3.11076 0.05805 -3.07366 3.12343 -0.00828 2.33835 -0.86340 -0.72294 2.35849 -3.09539 0.03436 0.00352 3.13326 -3.13096 0.00039 -0.01534 3.11602 -0.04656 3.08259 3.11997 -0.03407 -3.11302 0.03976 0.04017 -3.09024 2.73591 -0.34384 -0.34403 2.85941 -3.07807 0.04632 0.00101 3.12541 3.09606 -0.04209 0.01459 -3.12357 -3.14149 -1.05044 1.04774 1.06124 -3.13089 -1.03271 -1.06483 1.02623 3.12441 3.13194 -1.05750 1.03773 1.06128 -3.12816 -1.03293 -1.07453 1.01922 3.11445 -0.01404 3.12577 -3.13841 0.00140 -0.01709 3.12979 3.12097 -0.01533 0.01158 -3.13466 -3.12823 0.00872 0.00398 -3.13296 3.14029 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002102 0.000238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.947519e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 8 15 9 16 13 6 6 11 8 10 13 12 10 11 24 12 25 14 17 18 21 26 27 22 28 29 19 30 20 31 23 32 23 33 34 35 36 37 38 39 40 1.3957 1.4819 1.3849 1.4875 1.2709 1.3004 1.2874 1.4802 1.4292 1.4092 1.5143 1.4081 1.419 1.4302 1.0929 1.4132 1.0918 1.4956 1.4199 1.4211 1.5253 1.109 1.1088 1.5246 1.1084 1.1084 1.4103 1.0951 1.4084 1.095 1.4153 1.0955 1.4165 1.0954 1.105 1.103 1.1031 1.1051 1.1027 1.1027 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 4 4 5 8 8 10 1 1 7 2 2 10 7 7 9 6 6 9 8 8 11 3 3 7 13 13 17 1 1 1 21 21 26 2 2 2 22 22 28 14 14 19 14 14 20 17 17 23 18 18 23 15 15 15 34 34 35 16 16 16 37 37 38 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 16 5 11 11 10 13 13 7 12 12 10 11 11 9 24 24 9 12 12 11 25 25 7 14 14 17 18 18 21 26 27 26 27 27 22 28 29 28 29 29 19 30 30 20 31 31 23 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 20 40 40 118.0963 118.2446 123.3966 117.104 119.4867 119.1079 123.9651 116.7704 116.8633 123.8325 119.2617 123.4278 119.6267 116.929 122.7193 116.819 120.4593 123.0033 115.8929 121.1003 120.7729 122.5011 116.7228 118.2212 120.7129 120.9748 122.1492 118.3267 119.4303 106.6788 109.2314 109.0346 111.5343 111.5727 108.7272 106.1934 109.001 109.2102 111.5614 111.7348 109.0547 120.2091 119.8293 119.9543 120.3188 118.4103 121.2706 120.0578 119.9601 119.982 119.9789 120.0262 119.9942 109.827 110.6915 110.7677 108.5187 108.6151 108.3568 109.8069 110.7305 110.6617 108.6331 108.6917 108.2571 119.9946 119.9822 120.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 16 16 9 9 9 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 2 2 11 11 2 2 10 10 6 6 9 9 3 3 7 7 13 13 18 18 13 13 17 17 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 14 14 30 30 14 14 31 31 17 17 32 32 18 18 33 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 15 15 15 9 9 16 16 16 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 7 12 21 26 27 10 11 22 28 29 9 12 9 12 1 12 1 12 9 24 9 24 3 14 3 14 11 25 11 25 7 24 7 24 6 12 6 12 8 25 8 25 17 18 17 18 19 30 19 30 20 31 20 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 23 32 23 32 23 33 23 33 20 40 20 40 19 40 19 -177.5408 0.0659 179.274 -60.0392 58.6502 2.467 -176.013 177.9452 -61.7412 57.3124 164.4797 -14.8436 -16.7727 163.9041 174.7876 -2.9335 -0.511 -178.2322 3.322 -176.1144 178.9554 -0.481 133.9741 -49.4709 -41.4255 135.1295 -177.3487 1.9723 0.2039 179.5249 -179.395 0.0215 -0.8769 178.5396 -2.6615 176.6275 178.7613 -1.9497 -178.3657 2.2754 2.2971 -177.0618 156.7582 -19.6982 -19.7109 163.8327 -176.3604 2.6551 0.0581 179.0736 177.3911 -2.412 0.8357 -178.9674 -179.9799 -60.1723 60.0444 60.8188 -179.3736 -59.1569 -60.9958 58.8118 179.0285 179.4615 -60.577 59.4708 60.822 -179.2164 -59.1687 -61.5509 58.4106 178.4584 -0.8043 179.0933 -179.8186 0.079 -0.9792 179.3239 178.8182 -0.8787 0.6634 -179.6027 -179.2342 0.4997 0.2283 -179.5055 179.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 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-5.9344 -15.4856 -7097.6980 -2686.6854 -947.6779 -125.4942 95.0918 59.3767 22.4278 67.6932 -17.9755 -1614.1501 -1259.1147 -605.0905 -91.1698 28.0099 -57.3612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648924 0.000000 3.967597 5.172939 0.000000 5.005083 4.187466 7.228179 0.000000 6.070182 2.660198 7.142040 2.278519 0.000000 4.925752 2.921805 6.484414 1.300420 1.287435 0.000000 2.406884 3.761273 2.393397 4.991569 5.105249 4.307083 0.000000 1.395696 4.256763 3.604432 4.114721 4.822247 3.766431 1.429156 0.000000 4.265474 1.384902 4.260594 3.685925 2.913630 2.557801 2.482181 2.872843 0.000000 3.695463 2.469146 2.878658 4.792519 4.313885 3.817130 1.409224 2.447007 1.418998 0.000000 3.753500 2.433422 5.023551 2.374018 2.392569 1.480175 2.829894 2.452786 1.430158 2.428389 0.000000 2.473657 3.730264 4.757785 2.710391 3.615062 2.452580 2.447940 1.408067 2.476008 2.803651 1.413242 0.000000 2.905881 4.956942 1.270886 6.482552 6.581254 5.820040 1.514297 2.598801 3.827606 2.490255 4.341356 3.866824 0.000000 3.034682 6.174267 2.406948 7.295416 7.565364 6.748552 2.619345 3.251986 4.996159 3.746086 5.314742 4.604267 1.495570 0.000000 1.481890 6.518735 5.417657 4.819424 6.366000 5.121245 3.764155 2.468216 5.173438 4.912128 4.293317 2.880856 4.386881 4.390474 0.000000 6.493386 1.487470 5.027350 5.665911 4.058394 4.408367 4.282183 5.151818 2.465817 2.873802 3.785413 4.939012 5.121002 6.387679 7.557360 0.000000 3.041605 6.378063 3.669337 7.066946 7.402389 6.590663 3.062009 3.316194 5.176302 4.157413 5.278919 4.493722 2.552000 1.419868 4.159132 6.773572 0.000000 4.072992 7.406035 2.851603 8.618802 8.930587 8.102574 3.881802 4.518446 6.277168 4.953338 6.654310 5.910974 2.504645 1.421108 5.313942 7.465355 2.453266 0.000000 4.073963 7.726402 4.831664 8.215140 8.637310 7.823027 4.468192 4.597574 6.545854 5.554715 6.581419 5.724485 3.837516 2.453584 4.921099 8.099709 1.410304 2.827819 0.000000 4.882424 8.595724 4.245690 9.576619 9.976045 9.129219 5.063137 5.521657 7.446429 6.173556 7.724949 6.887133 3.805838 2.454356 5.916968 8.690236 2.829888 1.408394 2.452375 0.000000 2.412437 7.927505 5.989892 6.302178 7.890369 6.646286 4.808905 3.726796 6.558799 6.102983 5.783499 4.375672 5.019474 4.669605 1.525264 8.867012 4.459679 5.241244 4.860458 5.571041 0.000000 7.907515 2.408667 6.505032 6.298994 4.353153 5.059236 5.773041 6.538101 3.714393 4.366050 4.832739 6.131603 6.644910 7.903342 8.877654 1.524553 8.241290 8.974651 9.545499 10.189560 10.244245 0.000000 4.885249 8.737648 5.064920 9.400002 9.848205 9.008779 5.301560 5.556590 7.563367 6.426420 7.695958 6.810294 4.327561 2.833670 5.746961 8.971669 2.447775 2.446189 1.415319 1.416517 5.397844 10.447594 0.000000 4.539873 2.744256 2.581031 5.787576 5.037740 4.731097 2.137735 3.418692 2.186347 1.092851 3.432611 3.895284 2.611680 3.903563 5.856655 2.538996 4.500514 4.933583 5.846573 6.189372 6.939698 4.055163 6.576751 0.000000 2.782254 4.570381 5.720585 2.284120 3.839301 2.575747 3.457171 2.196971 3.438147 3.893818 2.139369 1.091784 4.786505 5.361220 2.587793 5.881609 5.112513 6.624255 6.206362 7.492901 4.103608 6.967107 7.314228 4.985535 0.000000 2.123334 6.503119 6.028601 4.462797 6.034729 4.832079 4.104616 2.756291 5.205430 5.124748 4.186018 2.831683 4.892440 4.814822 1.109013 7.641763 4.273132 5.865755 4.950578 6.365250 2.190462 8.898509 5.965724 6.122958 2.339414 0.000000 2.120676 6.403516 5.736673 4.347614 6.087321 4.804462 4.070669 2.743340 5.129772 5.051165 4.140450 2.810919 4.852351 5.133050 1.108820 7.508363 5.083987 6.047646 5.955244 6.783858 2.190796 8.749263 6.745645 6.029937 2.340566 1.802501 0.000000 6.473728 2.124803 4.786398 6.177863 4.597391 4.902025 4.168416 5.182409 2.764921 2.829277 4.128906 5.150965 4.831363 5.947341 7.632450 1.108426 6.255770 7.004960 7.506752 8.147361 8.876779 2.189727 8.369238 2.299212 6.146584 7.667529 7.743267 0.000000 6.360515 2.127444 4.464339 6.029617 4.713382 4.860498 4.125137 5.099487 2.737243 2.803367 4.073035 5.064022 4.788487 6.169037 7.488596 1.108379 6.776445 7.119076 8.131138 8.421939 8.718384 2.191860 8.870430 2.297877 6.041408 7.732772 7.384757 1.805350 0.000000 2.818498 5.666034 3.998123 6.173738 6.464370 5.684224 2.717486 2.788582 4.471528 3.675505 4.457369 3.738823 2.778936 2.182221 3.847565 6.218166 1.095086 3.446254 2.174958 3.924950 4.466285 7.633134 3.439893 4.187891 4.343748 3.742129 4.733765 5.730162 6.364078 0.000000 4.561134 7.538821 2.526953 8.992901 9.251565 8.443788 4.155971 4.926055 6.482089 5.108793 6.973735 6.312548 2.675588 2.167769 5.834817 7.465969 3.436094 1.094974 3.922452 2.187132 5.771326 8.954668 3.447409 4.951874 7.074179 6.516473 6.421131 7.078059 6.969268 4.338207 0.000000 4.580633 8.116364 5.790826 8.322517 8.772536 7.990422 5.117324 5.077292 6.964333 6.132575 6.877205 6.025363 4.723269 3.445822 5.203855 8.584574 2.175331 3.923209 1.095462 3.444857 5.154583 9.973137 2.180081 6.501857 6.391033 5.008959 6.283004 7.963273 8.738830 2.504161 5.017770 0.000000 5.811256 9.543083 4.910469 10.591140 11.006699 10.153497 6.019864 6.506183 8.417883 7.106041 8.734629 7.891256 4.677863 3.446827 6.792614 9.557003 3.925236 2.174234 3.444680 1.095356 6.294066 11.048961 2.181203 7.044627 8.487893 7.307722 7.622465 9.015034 9.217011 5.020303 2.524957 4.349476 0.000000 3.384439 8.678515 7.070441 6.553047 8.350488 7.087505 5.788525 4.596032 7.337891 7.023962 6.413220 5.006958 6.101423 5.758370 2.165844 9.712900 5.455879 6.312326 5.749582 6.552101 1.105032 11.037664 6.289855 7.914283 4.513549 2.534166 2.535778 9.772212 9.599664 5.390958 6.844686 5.907017 7.230413 0.000000 2.664516 8.150362 5.690436 6.821282 8.353157 7.107107 4.893483 3.990426 6.790932 6.209628 6.150584 4.790832 4.900531 4.630020 2.175271 8.982288 4.739829 4.986246 5.185994 5.395864 1.102964 10.385720 5.491749 6.956145 4.649399 3.106366 2.533927 9.032762 8.697918 4.926281 5.333730 5.667567 5.996240 1.792162 0.000000 2.664664 8.227300 5.978311 6.896558 8.315976 7.126603 4.918954 3.997876 6.846765 6.267034 6.181086 4.803077 4.935923 4.272382 2.176355 9.091569 3.860311 4.760110 3.997908 4.857575 1.103127 10.509462 4.502421 7.033626 4.650157 2.536852 3.107326 8.966331 8.991067 3.987651 5.441804 4.220463 5.588019 1.793379 1.788794 0.000000 8.650510 3.383136 6.776733 7.383314 5.455477 6.138828 6.399646 7.315354 4.588787 5.001357 5.811165 7.051192 7.076453 8.324222 9.713932 2.165010 8.750953 9.285516 10.021982 10.497662 11.025373 1.105095 10.832730 4.471407 7.940334 9.785311 9.622307 2.533361 2.540621 8.233724 9.188272 10.496348 11.295056 11.868655 11.109687 11.248365 0.000000 8.133629 2.661627 6.941898 6.087836 4.220450 4.948454 6.144762 6.771506 3.970420 4.778996 4.911338 6.236107 7.106531 8.444344 8.999828 2.174956 8.833912 9.518977 10.183109 10.785390 10.394589 1.102724 11.086748 4.600220 6.982196 9.060761 8.735564 3.105671 2.533457 8.214280 9.447969 10.632001 11.640254 11.131657 10.499864 10.768900 1.793306 0.000000 8.214147 2.651310 7.149997 6.220793 4.078763 4.976622 6.168257 6.825924 3.981491 4.789258 4.947118 6.296600 7.132061 8.282064 9.109821 2.174070 8.440574 9.432638 9.692520 10.572238 10.518211 1.102702 10.690735 4.599013 7.061875 8.996043 9.028367 2.534556 3.106412 7.732814 9.526473 10.005728 11.480964 11.270306 10.768645 10.740700 1.793946 1.787131 0.000000 5.817106 9.768932 6.135308 10.307721 10.800956 9.961551 6.374012 6.559785 8.600997 7.493200 8.689742 7.773112 5.423293 3.929575 6.530683 10.007166 3.440043 3.438768 2.180449 2.181963 6.023059 11.467844 1.095905 7.641575 8.208156 6.685124 7.564140 9.367868 9.934875 4.344065 4.355795 2.510424 2.512430 6.807596 6.151355 5.035614 11.842138 12.131693 11.673329 0.000000 0.3804341 0.1539850 0.1202159 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12634 LenP2D= 39444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1086.83991357864 -1086.29796577804 0.541947800600 -1084.56482509446 1.733140683573 -1087.12490019295 -2.560075098487 -1087.06132624648 0.063573946471 -1087.22864886816 -0.167322621684 -1087.34808561625 -0.119436748089 -1087.35578714308 -0.007701526827 -1087.35830163001 -0.002514486933 -1087.35848039501 -0.000178765002 -1087.35851904690 -0.000038651888 -1087.35854675767 -0.000027710768 -1087.35856621631 -0.000019458643 -1087.35848114110 0.000085075215 -1087.35847873165 0.000002409443 -1087.35848177993 -0.000003048281 -1087.35848164010 0.000000139839 -1087.35848190450 -0.000000264409 -1087.35848193924 -0.000000034739 -1087.35848194246 -0.000000003217 -1087.35848194261 -0.000000000145 -1087.35848194256 0.000000000041 -1087.35848194 22 1.084173110113e+03 -6.365578582951e+03 2.281123961500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39474723e+00 1.11493134e+00 -1.80116790e+00 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024921694 0.003760247 0.028404302 0.017783546 -0.006809063 0.014823933 -0.006939579 -0.003781681 0.042679403 0.004482698 -0.054884968 -0.015892814 0.037691773 0.031146055 -0.002695076 0.000591029 0.006016251 0.001917662 -0.036339567 0.018883514 0.003543111 0.031866270 -0.013945566 -0.011830007 -0.001079270 0.018839042 0.006404730 0.005924125 0.002999353 -0.000161790 -0.015806450 -0.007381122 0.004997829 0.001567789 -0.011593571 -0.001239266 0.004725758 -0.007173669 0.000466965 0.009368000 -0.000634683 -0.007268714 -0.006227173 -0.016711796 -0.022010474 -0.002913944 0.025543140 -0.011330280 0.003435782 0.001550788 -0.017082130 -0.017175851 0.003309324 0.009529410 0.003244516 0.000860955 -0.010801354 -0.007430809 0.000734716 0.006936303 -0.004954120 -0.000181233 0.006166795 0.007777013 -0.001847961 0.001265349 -0.008577693 0.004337959 -0.010023491 -0.000050906 0.004433687 0.000897382 0.005939256 -0.002153568 -0.001665989 0.004007343 0.005840833 -0.005064966 0.006281055 -0.006461830 -0.004036202 -0.006193460 -0.003382881 -0.004595180 -0.006884269 0.007654326 0.002780083 0.007755728 -0.002092007 0.002103787 0.004391507 -0.002428736 0.006053798 0.001269670 0.000828598 -0.006275422 -0.005733038 0.001173087 0.002349328 -0.000773943 -0.003510316 -0.006128191 -0.000421814 -0.005053661 0.003532541 -0.003648783 0.005040312 -0.000690321 -0.002169992 0.006419402 -0.003178246 0.002588479 0.002551242 0.004696834 0.002205725 -0.004061287 -0.003233306 -0.004654707 0.002166768 -0.004346328 0.054884968 0.012101011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.40676157424 -1087.40678275544 -0.000021181194 -1087.40678204919 0.000000706248 -1087.40678273633 -0.000000687136 -1087.40678300141 -0.000000265084 -1087.40678306016 -0.000000058754 -1087.40678306094 -0.000000000771 -1087.40678306093 0.000000000005 -1087.40678306093 0.000000000002 -1087.40678306 9 1.082314031946e+03 -6.260992907589e+03 2.230298978217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811374 -18.808952 -18.790740 -18.787579 -18.765747 -14.203125 -10.003413 -10.000086 -9.992684 -9.980295 -9.970886 -9.969725 -9.947251 -9.936288 -9.936039 -9.929937 -9.926173 -9.925544 -9.922413 -9.921270 -9.920357 -9.903075 -9.899113 -1.098873 -0.991409 -0.987770 -0.959706 -0.941526 -0.817035 -0.792935 -0.754352 -0.725636 -0.710880 -0.705145 -0.690860 -0.680443 -0.657190 -0.608026 -0.594384 -0.577511 -0.561712 -0.553380 -0.545906 -0.523076 -0.499183 -0.490392 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41.538632 41.566914 41.571693 29.115395 29.115626 29.116601 29.116978 29.117050 22.047148 15.954669 15.955403 15.954736 15.953543 15.959447 15.959344 15.952151 15.952172 15.952685 15.953466 15.956083 15.954233 15.955661 15.955522 15.954590 15.956225 15.956164 2.488317 2.528606 2.518460 2.608695 2.819256 1.664972 1.515002 1.786185 1.658752 1.542582 1.666252 1.620003 1.807747 1.852708 1.563016 1.730174 1.544573 1.530304 1.571476 1.799394 1.534446 1.547974 1.771246 1.672556 1.679614 1.627533 1.667276 1.113488 1.134086 1.903853 1.880108 1.500744 1.467313 1.271846 1.199824 1.621860 1.368491 1.709212 1.361957 1.437364 1.443694 1.214303 1.343324 1.455646 1.164879 1.329405 1.432762 1.398234 1.347020 2.078038 2.122618 1.883151 1.480754 2.411838 2.355246 1.206579 1.398152 2.592067 2.375736 1.971408 2.306058 2.007031 1.705725 1.420801 1.827566 1.853129 2.301381 2.234465 2.275333 1.215491 1.667670 1.468500 1.288718 1.174113 1.905209 1.826832 1.161688 1.247176 1.700122 1.856787 1.633820 1.382308 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2.651141 2.684445 2.692886 2.828434 2.674420 3.057790 2.845529 2.844806 2.659752 3.155267 3.011562 3.022349 2.788781 2.717492 2.702191 2.788631 3.155841 3.572414 3.127116 2.919238 4.922559 5.170223 5.335208 5.402401 5.469627 57.411670 57.406466 57.404159 57.403882 57.414397 57.405645 57.409029 57.405998 57.404129 57.383691 57.384687 57.386436 57.397207 57.399004 57.400038 57.380933 57.388309 80.066282 105.851068 105.843565 105.842799 105.840116 105.839104 1.082314031946D+03 PT10446.100S Wed Aug 9 22:34:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254343 -0.228416 -0.175226 -0.210158 -0.172720 0.023688 0.199013 0.261176 0.271316 -0.485009 0.225871 -0.530347 -0.010753 0.331102 -0.240577 -0.249409 -0.351447 -0.361274 -0.254555 -0.230810 -0.684216 -0.677813 -0.231801 0.277556 0.300178 0.198811 0.219006 0.200045 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1.27036 1.28498 1.31857 1.36508 1.37885 1.41516 1.48553 1.58047 1.66741 1.73141 1.79177 1.83406 22.23922 22.39514 22.48698 22.49049 22.51160 22.54265 22.54658 22.59472 22.60565 22.61851 22.62199 22.65462 22.66752 22.68152 22.70877 22.76041 22.77750 31.35022 41.46281 41.53229 41.53863 41.56691 41.57169 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 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1.13276 0.85885 0.98906 0.93045 1.32323 0.86756 1.09719 0.44560 0.18971 0.39293 1.13278 0.85878 0.99489 0.92778 1.04269 1.19781 1.03936 0.28328 0.34430 0.35459 1.15966 0.83049 0.89287 0.64844 0.98530 0.95107 0.97205 0.17384 0.07431 0.29767 1.17433 0.81374 0.74888 0.49586 0.91096 0.89606 0.80195 -0.06420 -0.17287 0.19814 1.17438 0.81379 0.76646 0.34746 0.83447 0.87941 0.83588 0.03234 -0.11444 0.17004 1.17438 0.81388 0.77024 0.30541 0.84378 0.86618 0.83952 0.08092 -0.08444 0.15624 1.17429 0.81393 0.74465 0.59002 0.88968 0.94244 0.80796 0.07412 0.21346 0.24106 1.17433 0.81383 0.75514 0.43734 0.81997 0.90445 0.85745 -0.07131 -0.12653 0.17731 1.17427 0.81397 0.74381 0.58654 0.89281 0.94797 0.81030 0.14730 0.16389 0.24847 1.17459 0.81364 0.78656 0.42551 0.92599 0.73772 0.80929 0.06526 0.15983 0.09990 1.17436 0.81388 0.75469 0.44997 0.90152 0.79756 0.90636 -0.11959 0.19293 -0.21921 1.17443 0.81419 0.74871 0.61550 0.94345 0.68794 0.94683 0.10580 0.04045 0.16838 1.17444 0.81418 0.74974 0.61679 0.94477 0.70900 0.92286 0.10511 0.05343 0.15849 1.17441 0.81394 0.75637 0.56837 0.94295 0.74628 0.91289 0.13193 0.21366 0.07169 1.17441 0.81400 0.75564 0.55987 0.91303 0.74169 0.94800 0.03452 0.21372 0.20257 1.17440 0.81413 0.75456 0.52722 0.90964 0.76680 0.93226 -0.03760 0.24561 0.16102 1.17441 0.81414 0.75435 0.53635 0.93644 0.76311 0.90755 0.11748 0.23460 -0.00411 1.17421 0.81433 0.72484 0.69576 0.86801 0.91633 0.93773 0.13283 0.18725 0.23088 1.17421 0.81433 0.72502 0.69478 0.86396 0.91791 0.94102 0.12652 0.18927 0.23133 1.17445 0.81413 0.75893 0.53732 0.93506 0.74511 0.91094 0.10704 0.22337 0.02269 0.51101 0.19688 0.50488 0.18888 0.51455 0.27312 0.51393 0.26422 0.51454 0.26923 0.51399 0.26390 0.51566 0.24030 0.51095 0.21675 0.51548 0.25218 0.51531 0.25092 0.50700 0.28083 0.50799 0.25657 0.50789 0.25687 0.50694 0.28454 0.50779 0.25434 0.50751 0.25234 0.51537 0.25089 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.257519 -0.214624 -0.216238 -0.227334 -0.176255 0.014304 0.197148 0.260205 0.233896 -0.491622 0.258021 -0.529325 0.001717 0.347525 -0.245668 -0.248816 -0.332494 -0.357437 -0.248050 -0.234321 -0.682170 -0.678351 -0.229042 0.292117 0.306237 0.212335 0.221852 0.216229 0.222107 0.244037 0.272303 0.232342 0.233774 0.212171 0.235438 0.235239 0.208520 0.237864 0.240151 0.233735 0.00000 -1.96275407e+00 3.03202275e-01 -2.71745183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9888 0.7707 -0.6907 5.0950 -140.1911 -121.6531 -135.1327 20.6550 17.4457 -1.0231 -7.8655 10.6725 -2.8070 20.6550 17.4457 -1.0231 -185.8508 -43.2331 104.5041 23.9871 67.1028 85.0631 -17.6532 -20.3371 45.8967 -7.0848 -7748.6993 -2743.0845 -854.0717 -91.3703 303.2662 43.8761 -255.1527 31.0639 -288.5748 -1806.2945 -1430.6624 -666.7951 -100.9440 40.8056 -52.8572 0 -1087.4067831 5.019E-9 3.421E-6 -5.8477918,7.9347477,-2.086956,15.3564854,12.9704728,-0.7606288 C01 [X(C17H17N1O5)] -1.9627541 0.3032023 -0.2717452 @ 0.000005677 0.000007312 -0.000009778 -0.000002227 -0.000005680 0.000005181 0.000001130 -0.000002864 0.000001011 0.000002655 0.000002483 -0.000006118 -0.000000077 0.000000575 -0.000006433 0.000000044 0.000001854 -0.000006109 0.000002163 0.000000797 0.000001005 -0.000008294 -0.000006881 0.000004303 0.000007324 0.000003023 -0.000007522 -0.000001308 0.000000344 0.000001175 -0.000006123 0.000004781 -0.000003846 0.000001320 0.000002051 -0.000004796 0.000003899 -0.000001771 0.000006908 0.000001147 -0.000000985 -0.000000141 -0.000002458 -0.000003087 0.000001204 -0.000001381 0.000004591 -0.000003816 -0.000003719 -0.000000326 0.000002437 0.000001648 -0.000002764 0.000004774 -0.000000822 0.000001443 0.000005100 -0.000000904 -0.000002690 0.000003511 0.000002965 -0.000001014 -0.000001240 -0.000001504 -0.000000211 0.000001235 -0.000002086 0.000000077 0.000006506 -0.000000118 -0.000001211 0.000004303 0.000001590 0.000003092 -0.000004357 0.000000617 0.000000889 -0.000003943 0.000002224 -0.000000389 -0.000005405 -0.000003005 0.000000764 0.000002928 0.000001516 -0.000001712 0.000000819 -0.000001973 0.000002317 0.000001268 0.000001146 -0.000003661 0.000004775 -0.000002454 0.000002008 0.000003546 0.000000816 -0.000002787 0.000007431 0.000001007 -0.000000291 -0.000005215 0.000002477 -0.000002735 -0.000002882 0.000000728 0.000000123 -0.000001168 -0.000000778 0.000000234 0.000000168 0.000000205 0.000001068 -0.000001681 -0.000001681 0.000001480 -0.000001065 -0.000001387 -0.000000245 0.000005928 298.1855999999998 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000110503 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1398.inp" -scrdir="/scratch/" chk=000110503-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110503 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000033 0.032685 0.008827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.307148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.9731128270 264 620 264 83 83 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 0 298.1855999999998 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648923 0.000000 3.967596 5.172939 0.000000 5.005082 4.187466 7.228179 0.000000 6.070182 2.660198 7.142041 2.278520 0.000000 4.925752 2.921805 6.484414 1.300421 1.287435 0.000000 2.406884 3.761272 2.393397 4.991569 5.105249 4.307083 0.000000 1.395696 4.256763 3.604432 4.114721 4.822247 3.766432 1.429156 0.000000 4.265474 1.384902 4.260594 3.685926 2.913630 2.557801 2.482181 2.872842 0.000000 3.695462 2.469146 2.878658 4.792519 4.313885 3.817130 1.409223 2.447006 1.418998 0.000000 3.753499 2.433422 5.023551 2.374018 2.392570 1.480175 2.829894 2.452786 1.430158 2.428389 0.000000 2.473657 3.730264 4.757785 2.710391 3.615062 2.452580 2.447940 1.408068 2.476008 2.803651 1.413242 0.000000 2.905881 4.956942 1.270886 6.482552 6.581254 5.820040 1.514297 2.598801 3.827606 2.490255 4.341356 3.866824 0.000000 3.034683 6.174267 2.406948 7.295416 7.565364 6.748553 2.619346 3.251987 4.996159 3.746085 5.314742 4.604268 1.495570 0.000000 1.481890 6.518734 5.417656 4.819423 6.366000 5.121245 3.764155 2.468216 5.173438 4.912128 4.293316 2.880856 4.386881 4.390474 0.000000 6.493386 1.487470 5.027351 5.665911 4.058394 4.408367 4.282182 5.151818 2.465817 2.873802 3.785413 4.939012 5.121003 6.387679 7.557360 0.000000 3.041605 6.378063 3.669337 7.066946 7.402390 6.590663 3.062009 3.316194 5.176302 4.157412 5.278919 4.493723 2.552000 1.419868 4.159132 6.773573 0.000000 4.072992 7.406035 2.851603 8.618802 8.930587 8.102574 3.881802 4.518446 6.277167 4.953337 6.654309 5.910974 2.504645 1.421108 5.313942 7.465355 2.453265 0.000000 4.073964 7.726401 4.831664 8.215139 8.637309 7.823027 4.468192 4.597574 6.545854 5.554714 6.581419 5.724486 3.837516 2.453585 4.921099 8.099709 1.410304 2.827819 0.000000 4.882424 8.595724 4.245690 9.576618 9.976045 9.129219 5.063137 5.521657 7.446428 6.173555 7.724948 6.887133 3.805838 2.454356 5.916967 8.690236 2.829887 1.408394 2.452376 0.000000 2.412437 7.927505 5.989892 6.302178 7.890370 6.646287 4.808906 3.726797 6.558799 6.102982 5.783500 4.375672 5.019474 4.669605 1.525264 8.867012 4.459679 5.241244 4.860458 5.571041 0.000000 7.907515 2.408668 6.505032 6.298994 4.353153 5.059235 5.773040 6.538101 3.714393 4.366050 4.832739 6.131603 6.644910 7.903342 8.877654 1.524552 8.241290 8.974650 9.545498 10.189560 10.244246 0.000000 4.885248 8.737648 5.064920 9.400002 9.848204 9.008779 5.301560 5.556590 7.563367 6.426419 7.695958 6.810294 4.327561 2.833670 5.746961 8.971669 2.447775 2.446188 1.415319 1.416518 5.397844 10.447594 0.000000 4.539873 2.744255 2.581031 5.787576 5.037740 4.731097 2.137735 3.418692 2.186346 1.092851 3.432611 3.895285 2.611681 3.903563 5.856655 2.538996 4.500514 4.933583 5.846573 6.189373 6.939699 4.055162 6.576751 0.000000 2.782253 4.570381 5.720584 2.284120 3.839301 2.575747 3.457171 2.196971 3.438147 3.893817 2.139368 1.091783 4.786504 5.361221 2.587793 5.881609 5.112513 6.624254 6.206362 7.492901 4.103608 6.967107 7.314227 4.985534 0.000000 2.123334 6.503119 6.028601 4.462796 6.034729 4.832080 4.104616 2.756291 5.205430 5.124747 4.186018 2.831683 4.892439 4.814822 1.109013 7.641763 4.273132 5.865755 4.950578 6.365250 2.190463 8.898509 5.965724 6.122958 2.339414 0.000000 2.120676 6.403517 5.736673 4.347614 6.087321 4.804462 4.070669 2.743340 5.129773 5.051164 4.140450 2.810919 4.852351 5.133050 1.108819 7.508364 5.083987 6.047646 5.955244 6.783858 2.190796 8.749264 6.745645 6.029937 2.340566 1.802501 0.000000 6.473727 2.124803 4.786398 6.177863 4.597390 4.902025 4.168415 5.182408 2.764920 2.829277 4.128905 5.150964 4.831363 5.947341 7.632449 1.108426 6.255770 7.004959 7.506751 8.147360 8.876779 2.189727 8.369237 2.299212 6.146583 7.667529 7.743266 0.000000 6.360515 2.127444 4.464339 6.029617 4.713383 4.860498 4.125137 5.099487 2.737243 2.803368 4.073034 5.064022 4.788488 6.169037 7.488596 1.108379 6.776445 7.119076 8.131138 8.421939 8.718384 2.191860 8.870430 2.297877 6.041407 7.732772 7.384758 1.805350 0.000000 2.818498 5.666034 3.998123 6.173738 6.464370 5.684225 2.717486 2.788583 4.471528 3.675504 4.457369 3.738823 2.778936 2.182221 3.847565 6.218167 1.095086 3.446253 2.174957 3.924950 4.466285 7.633134 3.439892 4.187891 4.343748 3.742129 4.733765 5.730162 6.364078 0.000000 4.561134 7.538821 2.526953 8.992901 9.251566 8.443788 4.155972 4.926055 6.482090 5.108793 6.973735 6.312548 2.675588 2.167769 5.834817 7.465970 3.436094 1.094974 3.922453 2.187132 5.771326 8.954669 3.447409 4.951875 7.074179 6.516473 6.421131 7.078059 6.969269 4.338207 0.000000 4.580634 8.116364 5.790827 8.322517 8.772537 7.990422 5.117324 5.077293 6.964334 6.132575 6.877205 6.025363 4.723270 3.445822 5.203855 8.584574 2.175332 3.923210 1.095462 3.444858 5.154584 9.973137 2.180081 6.501858 6.391033 5.008959 6.283004 7.963272 8.738830 2.504161 5.017771 0.000000 5.811256 9.543083 4.910469 10.591140 11.006700 10.153497 6.019864 6.506183 8.417883 7.106041 8.734629 7.891256 4.677863 3.446827 6.792614 9.557004 3.925235 2.174234 3.444681 1.095356 6.294067 11.048961 2.181203 7.044628 8.487893 7.307722 7.622465 9.015034 9.217011 5.020303 2.524957 4.349476 0.000000 3.384440 8.678515 7.070441 6.553047 8.350489 7.087506 5.788526 4.596032 7.337891 7.023961 6.413220 5.006958 6.101422 5.758371 2.165845 9.712900 5.455878 6.312325 5.749582 6.552101 1.105031 11.037664 6.289855 7.914283 4.513549 2.534167 2.535778 9.772211 9.599664 5.390958 6.844686 5.907017 7.230413 0.000000 2.664517 8.150362 5.690436 6.821282 8.353158 7.107108 4.893483 3.990427 6.790932 6.209627 6.150584 4.790832 4.900530 4.630020 2.175271 8.982288 4.739829 4.986246 5.185994 5.395863 1.102964 10.385720 5.491748 6.956145 4.649399 3.106366 2.533927 9.032762 8.697918 4.926281 5.333730 5.667566 5.996239 1.792162 0.000000 2.664665 8.227300 5.978311 6.896558 8.315976 7.126604 4.918954 3.997877 6.846765 6.267034 6.181087 4.803078 4.935923 4.272382 2.176356 9.091569 3.860311 4.760110 3.997908 4.857574 1.103128 10.509462 4.502420 7.033626 4.650157 2.536852 3.107325 8.966331 8.991067 3.987651 5.441804 4.220463 5.588018 1.793380 1.788793 0.000000 8.650510 3.383137 6.776733 7.383315 5.455477 6.138828 6.399646 7.315354 4.588787 5.001358 5.811165 7.051192 7.076454 8.324223 9.713932 2.165011 8.750954 9.285516 10.021982 10.497662 11.025373 1.105095 10.832731 4.471407 7.940334 9.785312 9.622307 2.533362 2.540621 8.233725 9.188272 10.496348 11.295057 11.868655 11.109688 11.248366 0.000000 8.133629 2.661627 6.941898 6.087837 4.220450 4.948454 6.144762 6.771505 3.970420 4.778997 4.911338 6.236107 7.106531 8.444344 8.999827 2.174955 8.833912 9.518977 10.183109 10.785389 10.394589 1.102724 11.086747 4.600219 6.982195 9.060761 8.735565 3.105671 2.533457 8.214280 9.447969 10.632001 11.640254 11.131657 10.499865 10.768900 1.793306 0.000000 8.214146 2.651310 7.149997 6.220794 4.078762 4.976622 6.168256 6.825924 3.981491 4.789258 4.947118 6.296600 7.132062 8.282065 9.109821 2.174070 8.440574 9.432638 9.692519 10.572238 10.518212 1.102702 10.690734 4.599013 7.061874 8.996042 9.028367 2.534556 3.106412 7.732814 9.526474 10.005728 11.480964 11.270306 10.768645 10.740700 1.793947 1.787131 0.000000 5.817106 9.768932 6.135308 10.307721 10.800956 9.961551 6.374012 6.559785 8.600996 7.493198 8.689741 7.773112 5.423292 3.929575 6.530683 10.007166 3.440042 3.438768 2.180449 2.181963 6.023059 11.467844 1.095905 7.641575 8.208155 6.685123 7.564139 9.367867 9.934875 4.344064 4.355794 2.510424 2.512429 6.807595 6.151354 5.035613 11.842138 12.131692 11.673328 0.000000 C17H17NO5 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 0 298.1855999999998 AuxInfo=1/0/N:21,22,15,16,23,19,20,17,18,10,12,14,7,11,8,9,13,6,3,4,5,1,2/E:(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40OOO1O1O1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s2;s7s9;s6s9;s8s11;s3s7;s13;s1;s2;s14;s14;s17;s18;s15;s16;s19s20;s10;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3804341 0.1539850 0.1202159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12634 LenP2D= 39444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1086.89273766217 -1086.94140314966 -0.048665487498 -1084.43923218990 2.502170959763 -1087.10036955530 -2.661137365400 -1086.55178375587 0.548585799429 -1087.36652151831 -0.814737762434 -1087.39259291353 -0.026071395225 -1087.40279594495 -0.010203031418 -1087.40653477305 -0.003738828099 -1087.40667485756 -0.000140084507 -1087.40671313628 -0.000038278727 -1087.40671570939 -0.000002573105 -1087.40680839925 -0.000092689863 -1087.40680296013 0.000005439124 -1087.40680934578 -0.000006385655 -1087.40680911516 0.000000230621 -1087.40680952621 -0.000000411044 -1087.40680958934 -0.000000063134 -1087.40680959564 -0.000000006304 -1087.40680959604 -0.000000000401 -1087.40680959608 -0.000000000033 -1087.40680959609 -0.000000000015 -1087.40680960 22 1.082313954703e+03 -6.260992865069e+03 2.230298987943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621355276. IVT= 232906 IEndB= 232906 NGot= 2818572288 MDV= 2206521693 LenX= 2206521693 LenY= 2206451556 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= 34980 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134295. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.57D+02 1.84D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.51D+02 5.22D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.68D+00 1.35D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.33D-03 2.39D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.75D-07 3.64D-05. 18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.24D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.178 3.605 224.033 3.206 19.996 145.123 571.229 6.400 495.423 26.352 74.154 299.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.200S Wed Aug 9 22:39:25 2017 -18.81137 -18.80894 -18.79074 -18.78758 -18.76574 -14.20312 -10.00341 -10.00008 -9.99267 -9.98029 -9.97088 -9.96973 -9.94725 -9.93628 -9.93603 -9.92995 -9.92618 -9.92556 -9.92243 -9.92128 -9.92037 -9.90307 -9.89911 -1.09887 -0.99141 -0.98776 -0.95970 -0.94152 -0.81703 -0.79294 -0.75435 -0.72563 -0.71088 -0.70515 -0.69087 -0.68044 -0.65719 -0.60803 -0.59438 -0.57751 -0.56172 -0.55338 -0.54590 -0.52307 -0.49918 -0.49039 -0.47528 -0.47284 -0.45880 -0.45095 -0.44395 -0.44176 -0.43061 -0.42214 -0.41864 -0.41427 -0.40160 -0.38960 -0.38592 -0.37855 -0.37306 -0.36359 -0.36002 -0.35815 -0.35487 -0.35391 -0.34449 -0.33260 -0.32740 -0.32487 -0.31502 -0.31043 -0.30362 -0.30198 -0.26978 -0.26235 -0.25576 -0.24507 -0.24189 -0.24084 -0.22433 -0.21464 -0.20392 -0.13412 -0.10478 -0.05740 -0.05150 -0.04314 -0.00763 0.02663 0.03679 0.06517 0.07220 0.07896 0.08162 0.08789 0.09150 0.09236 0.09745 0.11876 0.12514 0.12974 0.13435 0.13621 0.13912 0.14611 0.14807 0.15159 0.15401 0.15974 0.16532 0.16596 0.17307 0.17705 0.18235 0.18423 0.19241 0.19731 0.20257 0.20956 0.22219 0.22401 0.23532 0.23736 0.24350 0.24847 0.25455 0.25846 0.26307 0.26606 0.26893 0.27757 0.28135 0.28308 0.29612 0.29736 0.30133 0.30751 0.31372 0.31565 0.32268 0.33165 0.34149 0.34934 0.35236 0.35484 0.35880 0.36726 0.37356 0.37912 0.38370 0.38721 0.39270 0.39467 0.39785 0.40141 0.41141 0.41808 0.43113 0.43360 0.43762 0.44131 0.46283 0.47243 0.47913 0.48808 0.49718 0.50714 0.51480 0.52772 0.53332 0.54416 0.55655 0.56318 0.56732 0.58235 0.59434 0.60016 0.61327 0.61940 0.62855 0.65174 0.66000 0.66388 0.68322 0.69808 0.70018 0.72111 0.74509 0.76562 0.78579 0.78856 0.81517 0.81643 0.83343 0.85182 0.86244 0.86452 0.88063 0.89306 0.89986 0.90857 0.91034 0.92442 0.94239 0.95404 0.96291 0.98382 0.99518 1.02320 1.03403 1.04993 1.05136 1.06107 1.06778 1.07531 1.07592 1.08411 1.08750 1.09688 1.10397 1.11507 1.13528 1.15326 1.17962 1.20054 1.23839 1.25337 1.26567 1.27037 1.28498 1.31859 1.36511 1.37885 1.41517 1.48552 1.58047 1.66739 1.73139 1.79175 1.83408 22.23922 22.39514 22.48698 22.49049 22.51160 22.54264 22.54658 22.59472 22.60565 22.61851 22.62199 22.65462 22.66751 22.68153 22.70878 22.76040 22.77750 31.35022 41.46282 41.53230 41.53863 41.56692 41.57170 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.257520 -0.214631 -0.216231 -0.227319 -0.176287 0.014287 0.197118 0.260197 0.233949 -0.491452 0.258085 -0.529471 0.001748 0.347449 -0.245761 -0.248911 -0.332624 -0.357315 -0.248011 -0.234361 -0.682106 -0.678393 -0.228958 0.292074 0.306264 0.212346 0.221848 0.216253 0.222129 0.244094 0.272285 0.232327 0.233788 0.212157 0.235427 0.235231 0.208530 0.237878 0.240169 0.233716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.257520 -0.214631 -0.216231 -0.227319 -0.176287 0.014287 0.197118 0.260197 0.233949 -0.199378 0.258085 -0.223206 0.001748 0.347449 0.188434 0.189472 -0.088530 -0.085031 -0.015684 -0.000573 0.000708 0.008185 0.004757 0.00000 -1.92000756e+00 -4.36207676e-01 3.77439155e-01 3.19177795e+02 3.60522164e+00 2.24032764e+02 3.20609881e+00 1.99964627e+01 1.45122676e+02 -4.0300 -0.5922 -0.0006 0.0002 0.0006 6.4702 24.3143 25.7037 31.9224 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 24.2732 25.6939 31.8547 42.1147 51.9837 80.0952 91.7141 97.9050 104.9402 110.3280 117.9222 147.7787 167.0104 183.6987 220.0277 233.0991 240.6358 242.7590 247.9667 274.7616 313.8939 326.5350 363.0749 396.5024 404.5924 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