Gaussian 09 GINC-KIMIK2107 CBGUSER 000118307 EM64L-G09RevD.01 25-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 226.1692999999999 0 1 AuxInfo=1/0/N:16,11,10,18,17,15,14,8,7,6,13,12,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCCCC3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s2;s3;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25316.inp" -scrdir="/scratch/" chk=000118307.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118307 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 9 5 7 10 6 8 11 9 12 32 6 9 19 20 21 8 22 23 24 25 26 27 28 29 30 31 13 14 15 16 17 33 18 34 35 36 37 18 38 39 1.2267 1.4725 1.472 1.467 1.4669 1.4662 1.4617 1.3891 1.4151 1.0162 1.5377 1.4992 1.0993 1.0998 1.098 1.5306 1.097 1.0988 1.0969 1.0985 1.0942 1.0963 1.0963 1.0956 1.096 1.0957 1.3859 1.3863 1.3948 1.4944 1.3948 1.0795 1.3949 1.0868 1.095 1.0957 1.0951 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 9 9 12 2 2 2 6 6 9 3 3 3 5 5 20 2 2 2 8 8 22 3 3 3 7 7 24 1 1 4 2 2 2 26 26 27 3 3 3 29 29 30 4 4 13 12 12 15 12 12 17 13 13 18 13 13 13 35 35 36 14 14 18 15 15 17 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 10 10 8 11 11 12 32 32 6 9 19 9 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 5 5 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 16 16 17 33 33 18 34 34 35 36 37 36 37 37 18 38 38 17 39 39 110.2775 112.1812 109.2966 110.0016 110.8149 110.787 127.4854 116.8336 115.6799 111.6715 108.3483 109.5119 107.5373 109.2988 110.454 111.1142 110.6518 109.3175 110.3 108.8026 106.5252 111.7034 109.574 110.731 108.1062 109.3839 107.2034 110.4141 109.8087 111.108 108.2884 109.8206 107.3093 128.08 120.8041 111.1157 112.2749 111.9707 110.2657 108.1252 105.8678 108.0641 110.535 112.2795 110.5153 108.3338 106.6515 108.3268 120.2286 118.4918 121.2796 119.3594 121.7947 118.846 119.3573 125.3941 115.2486 120.0032 120.9891 119.0077 110.5939 111.7385 110.5972 107.1051 109.5843 107.0931 119.9982 120.0928 119.909 120.0024 120.0098 119.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 12 12 32 32 9 9 32 32 2 2 2 9 9 9 19 19 19 2 2 6 6 19 19 2 2 2 22 22 22 23 23 23 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 33 33 13 13 34 34 14 14 38 38 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 9 19 6 9 19 8 22 23 8 22 23 26 27 28 26 27 28 5 20 21 5 20 21 7 24 25 7 24 25 29 30 31 29 30 31 1 5 1 5 13 14 13 14 3 20 21 3 20 21 3 20 21 1 4 1 4 1 4 3 24 25 3 24 25 3 24 25 15 16 15 16 17 33 17 33 18 34 18 34 35 36 37 35 36 37 18 38 18 38 17 39 17 39 15 39 15 39 53.9638 172.2192 -67.2417 176.0423 -65.7023 54.8368 -55.2378 -175.0086 66.9431 -179.0034 61.2258 -56.8225 62.6067 -59.2477 -179.6048 -174.7578 63.3878 -56.9693 57.3323 -65.5549 177.4302 -179.8188 57.294 -59.721 -58.187 -177.5238 63.9193 178.9477 59.6109 -58.946 59.8253 -61.2701 177.6572 -177.7821 61.1225 -59.9502 0.1869 179.9967 -179.4266 0.3832 -179.9593 0.0529 -0.342 179.6702 -55.7325 67.357 -176.1354 -174.4716 -51.3821 65.1255 65.5966 -171.3139 -54.8063 -29.61 150.5643 91.2429 -88.5828 -149.5616 30.6127 57.8503 178.1039 -65.0105 178.4816 -61.2648 55.6207 -65.1006 55.153 172.0385 -179.9909 0.0099 -0.0034 179.9974 -179.9993 0.0328 0.013 -179.9549 -0.0065 -179.9996 179.9928 -0.0003 60.8397 -179.9457 -60.744 -119.1596 0.055 119.2567 -0.0127 -179.992 179.9583 -0.0209 0.0067 -179.9964 179.9999 -0.0031 0.003 -179.9939 179.9823 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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= 11325 NPrTT= 57057 LenC2= 10101 LenP2D= 32478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.35D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00414 0.00658 0.00807 0.00849 0.00874 0.00979 0.01157 0.01279 0.01552 0.01656 0.01977 0.02133 0.02155 0.02157 0.02163 0.02175 0.02192 0.02250 0.02368 0.02527 0.02899 0.03568 0.04371 0.04801 0.05018 0.05501 0.05588 0.05959 0.06177 0.06415 0.07016 0.07059 0.07100 0.07260 0.07506 0.07544 0.08188 0.08846 0.08918 0.09061 0.09551 0.10624 0.13919 0.14841 0.15063 0.15778 0.15896 0.15982 0.15998 0.15999 0.16000 0.16001 0.16002 0.16007 0.16035 0.16056 0.16073 0.16422 0.16814 0.17699 0.19523 0.19891 0.22004 0.22507 0.23216 0.24467 0.24686 0.25071 0.25467 0.27755 0.28462 0.32350 0.32751 0.33305 0.33317 0.33617 0.33780 0.33854 0.33875 0.34008 0.34035 0.34053 0.34094 0.34116 0.34150 0.34167 0.34188 0.34208 0.34226 0.34622 0.34825 0.35110 0.35230 0.35280 0.35366 0.35958 0.36135 0.36944 0.39150 0.40300 0.42660 0.42828 0.44995 0.45986 0.46503 0.46761 0.48337 0.48586 0.59943 0.88729 RFO step: Lambda=-1.06745681D-08. 1 2 0.00094147 0.00000045 0.00000014 0.00000003 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 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 2.39018 2.80557 2.80264 2.78781 2.79487 2.79926 2.78813 2.63942 2.69418 1.93205 2.92361 2.91986 2.12891 2.10916 2.09057 2.90180 2.08976 2.11730 2.09058 2.11502 2.08483 2.11897 2.08670 2.08793 2.11478 2.08807 2.70638 2.68367 2.67059 2.87351 2.66589 2.06239 2.67133 2.07237 2.09569 2.08313 2.09611 2.66850 2.07034 2.06966 1.93139 1.98144 1.96114 1.92629 1.96218 1.96822 2.25822 2.00431 2.02051 1.91533 1.93964 1.92490 1.90002 1.87517 1.90746 1.92428 1.96799 1.89818 1.87593 1.90707 1.88941 1.93381 1.88893 1.94635 1.91150 1.89596 1.88654 1.91794 1.89850 1.94902 1.90915 1.90068 1.88803 2.17084 2.13696 1.97514 1.92165 1.98038 1.90394 1.89170 1.88031 1.88299 1.91433 1.97875 1.91270 1.88439 1.88511 1.88607 2.04868 2.13129 2.10321 2.06432 2.11639 2.10247 2.08885 2.07749 2.11685 2.12252 2.07160 2.08907 1.95934 1.93012 1.95853 1.86526 1.88004 1.86552 2.10516 2.08004 2.09798 2.08231 2.09650 2.10438 0.99721 3.09967 -1.06530 -3.06200 -0.95954 1.15868 -1.00293 -3.09897 1.11132 3.04518 0.94914 -1.12375 1.05424 -1.06934 3.11419 -3.02055 1.13906 -0.96060 1.02935 -1.06740 3.12000 -3.03973 1.14670 -0.94909 -1.02051 -3.11010 1.09064 3.05193 0.96234 -1.12010 1.01097 -1.09678 3.07766 -3.08076 1.09468 -1.01406 0.01226 3.13029 3.13441 -0.03075 3.11662 -0.02400 -0.00537 3.13720 -1.01224 1.13914 -3.09751 -3.13857 -0.98718 1.05935 1.08086 -3.05094 -1.00440 -1.18635 1.97829 0.92513 -2.19342 2.96844 -0.15011 1.00565 3.08873 -1.13435 3.08816 -1.11194 0.94817 -1.13810 0.94498 3.00509 -3.14156 -0.00141 -0.00093 3.13922 3.14123 0.00109 0.00064 -3.13949 0.00047 3.14147 -3.13969 0.00131 1.06426 -3.13745 -1.05619 -2.07880 0.00267 2.08392 0.00012 3.14141 3.14022 -0.00167 0.00027 3.14158 -3.14072 0.00059 -0.00058 3.14130 3.14132 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00001 0.00006 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00004 0.00003 -0.00003 0.00001 -0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00006 -0.00007 0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 -0.00006 0.00008 0.00006 0.00007 0.00012 0.00010 0.00011 -0.00007 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00005 -0.00006 -0.00007 -0.00001 -0.00002 -0.00003 0.00010 0.00009 0.00010 0.00007 0.00006 0.00007 -0.00007 -0.00006 -0.00004 0.00000 0.00001 0.00002 -0.00033 -0.00027 -0.00002 0.00003 -0.00020 -0.00023 -0.00051 -0.00054 0.00003 0.00004 0.00006 -0.00001 0.00000 0.00003 0.00007 0.00008 0.00011 0.00119 0.00114 0.00121 0.00116 0.00117 0.00112 -0.00015 -0.00014 -0.00016 -0.00011 -0.00011 -0.00012 -0.00015 -0.00015 -0.00017 -0.00012 -0.00005 -0.00009 -0.00002 0.00013 0.00016 0.00010 0.00013 0.00004 -0.00001 -0.00003 -0.00007 0.00047 0.00044 0.00048 0.00054 0.00051 0.00055 -0.00005 -0.00006 -0.00009 -0.00010 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00005 -0.00004 0.00006 0.00002 -0.00003 0.00003 -0.00008 0.00005 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00000 -0.00010 0.00010 -0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00012 -0.00005 -0.00008 -0.00012 -0.00005 -0.00001 0.00004 0.00006 -0.00002 0.00003 0.00005 0.00002 0.00006 0.00002 0.00006 0.00010 0.00005 -0.00010 0.00001 -0.00001 -0.00009 0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00010 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00024 -0.00037 0.00002 -0.00012 0.00004 0.00005 -0.00022 -0.00020 0.00017 0.00009 0.00009 0.00019 0.00011 0.00011 0.00017 0.00010 0.00009 -0.00012 0.00001 -0.00011 0.00002 -0.00016 -0.00003 0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00010 0.00000 0.00012 0.00001 0.00000 -0.00005 -0.00006 0.00049 0.00048 0.00049 0.00055 0.00054 0.00055 0.00005 0.00007 -0.00006 -0.00005 0.00005 -0.00001 0.00006 0.00000 -0.00008 -0.00002 -0.00010 -0.00003 -0.00001 -0.00011 -0.00007 0.00001 -0.00002 -0.00008 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 0.00005 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00009 -0.00007 -0.00001 0.00009 -0.00001 -0.00001 -0.00004 0.00000 0.00005 0.00005 0.00003 0.00003 -0.00009 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00008 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00010 -0.00015 -0.00012 -0.00009 -0.00014 -0.00011 0.00007 0.00010 0.00013 0.00010 0.00013 0.00016 -0.00004 0.00001 -0.00004 0.00002 0.00007 0.00002 -0.00015 -0.00005 -0.00007 -0.00010 -0.00001 -0.00003 0.00007 0.00012 0.00014 0.00002 0.00007 0.00010 -0.00016 -0.00013 -0.00012 -0.00006 -0.00003 -0.00002 -0.00057 -0.00065 -0.00001 -0.00009 -0.00016 -0.00018 -0.00073 -0.00074 0.00019 0.00013 0.00015 0.00017 0.00011 0.00013 0.00025 0.00018 0.00020 0.00107 0.00115 0.00110 0.00118 0.00101 0.00109 -0.00009 -0.00010 -0.00016 -0.00011 -0.00012 -0.00018 -0.00012 -0.00014 -0.00019 -0.00014 -0.00001 -0.00012 0.00000 0.00012 0.00027 0.00010 0.00025 0.00004 -0.00001 -0.00008 -0.00013 0.00097 0.00092 0.00097 0.00109 0.00105 0.00110 0.00001 0.00000 -0.00015 -0.00015 0.00006 -0.00002 0.00012 0.00003 -0.00009 0.00000 -0.00008 0.00000 2.39017 2.80546 2.80257 2.78782 2.79484 2.79918 2.78815 2.63945 2.69417 1.93205 2.92365 2.91990 2.12897 2.10919 2.09058 2.90181 2.08976 2.11735 2.09059 2.11506 2.08485 2.11900 2.08671 2.08793 2.11481 2.08808 2.70640 2.68367 2.67059 2.87354 2.66590 2.06239 2.67133 2.07238 2.09572 2.08313 2.09609 2.66850 2.07035 2.06966 1.93148 1.98137 1.96113 1.92638 1.96217 1.96821 2.25818 2.00431 2.02056 1.91538 1.93968 1.92494 1.89994 1.87514 1.90745 1.92429 1.96797 1.89818 1.87587 1.90712 1.88943 1.93381 1.88893 1.94636 1.91148 1.89601 1.88652 1.91796 1.89850 1.94906 1.90910 1.90071 1.88799 2.17085 2.13692 1.97516 1.92162 1.98033 1.90403 1.89169 1.88028 1.88301 1.91434 1.97872 1.91272 1.88438 1.88513 1.88607 2.04868 2.13131 2.10320 2.06433 2.11640 2.10246 2.08885 2.07748 2.11686 2.12253 2.07156 2.08910 1.95929 1.93008 1.95856 1.86527 1.88004 1.86555 2.10518 2.08001 2.09800 2.08229 2.09651 2.10438 0.99711 3.09952 -1.06541 -3.06209 -0.95968 1.15857 -1.00286 -3.09887 1.11145 3.04527 0.94927 -1.12360 1.05419 -1.06933 3.11414 -3.02053 1.13913 -0.96058 1.02920 -1.06746 3.11992 -3.03983 1.14669 -0.94911 -1.02044 -3.10998 1.09078 3.05196 0.96241 -1.12000 1.01080 -1.09692 3.07755 -3.08082 1.09465 -1.01408 0.01169 3.12964 3.13440 -0.03083 3.11646 -0.02417 -0.00610 3.13645 -1.01205 1.13927 -3.09736 -3.13839 -0.98707 1.05949 1.08110 -3.05076 -1.00420 -1.18528 1.97943 0.92623 -2.19224 2.96945 -0.14902 1.00556 3.08863 -1.13450 3.08806 -1.11206 0.94799 -1.13822 0.94485 3.00490 3.14148 -0.00143 -0.00105 3.13922 3.14135 0.00136 0.00075 -3.13924 0.00051 3.14146 -3.13977 0.00117 1.06523 -3.13652 -1.05522 -2.07771 0.00372 2.08502 0.00013 3.14142 3.14007 -0.00182 0.00033 3.14156 -3.14060 0.00063 -0.00066 3.14130 3.14123 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003672 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.609014e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 9 5 7 10 6 8 11 9 12 32 6 9 19 20 21 8 22 23 24 25 26 27 28 29 30 31 13 14 15 16 17 33 18 34 35 36 37 18 38 39 1.2648 1.4846 1.4831 1.4752 1.479 1.4813 1.4754 1.3967 1.4257 1.0224 1.5471 1.5451 1.1266 1.1161 1.1063 1.5356 1.1059 1.1204 1.1063 1.1192 1.1032 1.1213 1.1042 1.1049 1.1191 1.105 1.4322 1.4201 1.4132 1.5206 1.4107 1.0914 1.4136 1.0967 1.109 1.1023 1.1092 1.4121 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 9 9 12 2 2 2 6 6 9 3 3 3 5 5 20 2 2 2 8 8 22 3 3 3 7 7 24 1 1 4 2 2 2 26 26 27 3 3 3 29 29 30 4 4 13 12 12 15 12 12 17 13 13 18 13 13 13 35 35 36 14 14 18 15 15 17 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 10 10 8 11 11 12 32 32 6 9 19 9 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 5 5 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 16 16 17 33 33 18 34 34 35 36 37 36 37 37 18 38 38 17 39 39 110.6604 113.528 112.3652 110.3682 112.4249 112.7706 129.3864 114.8384 115.7667 109.7402 111.1334 110.2889 108.8632 107.4395 109.2894 110.2533 112.7577 108.7575 107.4828 109.2668 108.2549 110.7991 108.228 111.5177 109.5208 108.6307 108.0909 109.89 108.776 111.6709 109.3863 108.9009 108.176 124.3798 122.439 113.1669 110.1024 113.4671 109.0879 108.3862 107.7339 107.8872 109.6833 113.3743 109.5897 107.9673 108.0086 108.0641 117.3806 122.1142 120.5052 118.2768 121.2602 120.4629 119.682 119.0313 121.2866 121.6113 118.694 119.6947 112.2621 110.5876 112.2155 106.8718 107.7181 106.8862 120.6169 119.1775 120.2056 119.3076 120.1203 120.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 12 12 32 32 9 9 32 32 2 2 2 9 9 9 19 19 19 2 2 6 6 19 19 2 2 2 22 22 22 23 23 23 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 33 33 13 13 34 34 14 14 38 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 9 19 6 9 19 8 22 23 8 22 23 26 27 28 26 27 28 5 20 21 5 20 21 7 24 25 7 24 25 29 30 31 29 30 31 1 5 1 5 13 14 13 14 3 20 21 3 20 21 3 20 21 1 4 1 4 1 4 3 24 25 3 24 25 3 24 25 15 16 15 16 17 33 17 33 18 34 18 34 35 36 37 35 36 37 18 38 18 38 17 39 17 39 15 39 15 57.1359 177.5981 -61.0371 -175.4397 -54.9775 66.3874 -57.4639 -177.5579 63.674 174.4757 54.3817 -64.3864 60.4033 -61.2688 178.4297 -173.0648 65.263 -55.0384 58.9775 -61.1576 178.7627 -174.1638 65.7012 -54.3786 -58.4711 -178.1956 62.4891 174.8628 55.1383 -64.1769 57.9241 -62.8409 176.3372 -176.5145 62.7205 -58.1014 0.7026 179.3525 179.5883 -1.7617 178.5692 -1.3748 -0.3079 179.748 -57.9973 65.2681 -177.474 -179.8268 -56.5614 60.6966 61.9286 -174.806 -57.548 -67.9728 113.3474 53.0062 -125.6735 170.079 -8.6007 57.6194 176.9713 -64.9933 176.9387 -63.7094 54.326 -65.2083 54.1437 172.179 180.0017 -0.081 -0.0533 179.864 179.9793 0.0626 0.0369 -179.8797 0.027 179.9928 -179.8909 0.0749 60.9779 -179.7626 -60.5154 -119.1067 0.1529 119.4 0.0069 179.9898 179.9216 -0.0955 0.0156 179.9994 -179.9498 0.034 -0.033 179.9833 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.406144 4.086669 2.701702 5.888528 6.280548 1.104961 8.121079 9.001962 8.761284 10.327227 8.746140 10.122746 10.844293 4.699853 3.817994 3.653826 4.783435 4.220185 2.431767 3.141229 6.981332 6.536987 6.697888 1.787899 1.800050 0.000000 3.215781 3.471895 4.645028 1.022399 2.483681 3.678506 4.493362 5.241940 2.048374 3.413615 5.859104 2.084515 2.553036 3.376497 3.959453 2.395735 4.531731 4.772330 2.049283 4.325072 3.619423 5.340029 4.344239 6.098910 5.797325 3.212946 3.115343 4.506985 5.784960 6.436179 6.614260 0.000000 2.191264 5.011146 6.389578 2.719498 4.298000 4.940104 6.444164 6.884543 2.760234 5.029268 7.287879 2.170749 3.457316 1.091368 3.913840 4.742650 2.186404 3.447548 4.857030 4.713157 4.874407 7.066424 6.899403 7.973507 6.832389 4.150044 5.480681 5.855057 7.227178 7.310647 8.317755 3.726444 0.000000 6.434086 7.873104 9.191596 4.603901 7.011960 8.048634 9.051630 9.865443 5.927810 7.354049 10.240808 3.434793 2.165190 3.919258 1.096653 2.733004 3.432525 2.176426 6.691711 8.462948 7.699023 9.761879 8.881227 10.749382 10.311430 6.682344 6.977451 8.273516 9.928441 10.735070 11.070833 4.651418 5.010481 0.000000 5.188110 5.633789 6.322056 2.889923 4.574023 5.500693 6.452232 7.129380 4.154893 5.480492 7.351662 2.921704 2.195402 4.260697 3.288498 1.108991 4.899067 4.519390 3.855465 6.262044 5.104587 7.332085 6.044757 7.848359 7.818377 5.288436 4.905437 6.527655 7.017241 8.067959 8.024496 2.246490 5.013827 3.501521 0.000000 6.255378 6.810730 7.935230 3.963842 5.962763 7.069824 7.721758 8.594305 5.346005 6.316900 9.047015 3.481419 2.169385 4.645714 2.631294 1.102345 4.858384 4.043710 5.320994 7.745010 6.765250 8.471624 7.308283 9.328173 9.246340 5.965366 5.663610 7.265005 8.765183 9.732476 9.717467 3.489903 5.605973 2.350649 1.776129 0.000000 5.166717 5.205560 6.654222 2.884385 4.567713 5.864223 6.098481 7.111556 4.137100 4.598474 7.910929 2.918065 2.194996 4.256763 3.289861 1.109216 4.896658 4.519269 3.939376 6.543814 5.796952 6.775421 5.703286 7.844427 7.758790 4.338210 3.896219 5.519759 7.815364 8.583438 8.545311 2.244911 5.008293 3.504868 1.791355 1.776476 0.000000 4.702311 7.405178 8.823697 4.653121 6.688365 7.371522 8.854513 9.374403 5.148117 7.179761 9.679817 3.436565 3.941273 2.167356 3.435197 5.461829 1.095578 2.179683 7.069734 7.183892 7.156857 9.446767 9.218892 10.454578 9.343067 6.195347 7.473936 7.958315 9.497705 9.714260 10.720679 5.497399 2.511727 4.342715 5.974722 5.933864 5.971996 0.000000 6.370389 8.571059 9.995167 5.353367 7.762055 8.644401 9.940463 10.634025 6.357117 8.130594 10.946315 3.928405 3.455073 3.446183 2.179818 4.726543 2.183294 1.095216 7.792154 8.748381 8.316251 10.589906 10.040382 11.641937 10.834174 7.228477 8.081998 8.977814 10.658406 11.204234 11.911155 5.847164 4.357556 2.506467 5.411882 4.716623 5.412582 2.520350 0.000000 0.9117513 0.1865278 0.1822457 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= 217 217 217 217 217 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 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 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= 11325 NPrTT= 57057 LenC2= 10038 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.72D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.124308529781 -784.104406601055 0.019901928726 -784.357305763267 -0.252899162212 -784.359417553965 -0.002111790698 -784.466419237276 -0.107001683311 -784.490977925969 -0.024558688694 -784.491712611837 -0.000734685867 -784.491818756835 -0.000106144998 -784.491824107549 -0.000005350714 -784.491845011231 -0.000020903682 -784.491844900645 0.000000110587 -784.491845386054 -0.000000485409 -784.491845474153 -0.000000088099 -784.491845490785 -0.000000016632 -784.491845492100 -0.000000001315 -784.491845492153 -0.000000000053 -784.491845492166 -0.000000000013 -784.491845492 17 7.817398236163e+02 -4.512688485048e+03 1.603302811066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80330938e-01 1.11488690e+00 8.79056382e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015420004 -0.034578752 -0.034049355 0.008303414 0.000663882 -0.001373963 0.000928659 0.005574256 0.006361894 -0.009786994 0.003082296 0.000316639 0.018441899 -0.006426604 -0.005415140 0.001931274 0.003786192 0.006406503 0.004885359 0.000710033 -0.010353389 -0.000006407 -0.004434241 0.011104023 -0.000581565 0.026585272 0.027195274 -0.003299468 -0.007946870 -0.005826688 0.000749618 0.008401498 0.006800542 0.030674989 -0.010764849 -0.006754289 -0.015310421 0.019949553 0.014775789 -0.017679890 -0.021464380 -0.020164555 -0.007353542 -0.001723321 -0.002274354 0.002091048 0.003520790 0.003321241 -0.005365298 -0.002483706 -0.002498536 -0.016152078 -0.002036286 -0.003831443 -0.001181671 0.009715136 0.012148098 -0.002193439 -0.008486588 -0.010076267 -0.002422297 0.005670853 0.001622131 0.001623548 -0.006493275 -0.000636369 0.002150485 0.006753783 0.012108881 0.005058031 0.003810485 0.001962347 0.000133570 -0.006880188 -0.011534174 -0.005254940 0.000823280 -0.004263185 -0.000426354 0.004301753 0.014799276 0.005357683 -0.002451441 -0.000740234 -0.004948812 0.004340078 -0.000035841 0.001233152 -0.002961085 -0.014390747 0.005952811 0.000043058 0.002034161 0.004487735 0.001842419 0.004024785 0.012770504 0.000636843 0.001939036 -0.001635916 0.005003462 0.004005528 0.007170082 0.006967123 -0.000156417 -0.003171199 0.001595539 0.000864789 0.006084143 0.000253569 0.007744536 -0.001030731 -0.004598346 -0.003998125 -0.006806978 -0.000301221 -0.001162403 0.034578752 0.009651162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.511468881800 -784.511480399624 -0.000011517824 -784.511480373310 0.000000026314 -784.511480441196 -0.000000067886 -784.511480448334 -0.000000007139 -784.511480451211 -0.000000002877 -784.511480451246 -0.000000000035 -784.511480451263 -0.000000000016 -784.511480451 8 7.805489148793e+02 -4.469194343091e+03 1.582276605545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85916 0.97414 0.85844 1.32593 1.02348 1.02933 0.43732 0.32874 0.25609 1.15941 0.83087 0.83345 0.75065 0.90567 1.00181 1.10009 0.06056 0.15074 0.28312 1.15939 0.83090 0.83256 0.73366 0.90548 1.00695 1.09994 0.06003 0.15595 0.28243 1.15916 0.83106 0.82392 0.76038 0.97410 1.10412 1.03802 0.11114 0.39701 0.26117 1.17435 0.81395 0.72765 0.61652 0.86150 0.84233 0.89450 0.07568 0.03429 0.13084 1.17432 0.81411 0.73072 0.64704 0.81313 0.93303 0.88834 0.05896 0.22949 0.13785 1.17433 0.81416 0.73346 0.62037 0.81121 0.92857 0.89184 0.06764 0.17804 0.15029 1.17433 0.81417 0.73235 0.62524 0.88767 0.84397 0.90103 0.14076 0.10647 0.13576 1.17453 0.81394 0.78292 0.31071 0.88866 0.76867 0.82070 0.11452 0.13324 0.06568 1.17428 0.81430 0.73396 0.69858 0.91748 0.89281 0.87056 0.20075 0.17257 0.16127 1.17429 0.81432 0.73487 0.68363 0.90586 0.89347 0.87658 0.19054 0.17559 0.16924 1.17438 0.81399 0.76120 0.35373 0.80450 0.85448 0.91474 -0.08896 0.11505 -0.03072 1.17436 0.81398 0.75058 0.39649 0.91773 0.81599 0.85567 -0.09225 0.13177 -0.03107 1.17435 0.81406 0.75232 0.54926 0.94163 0.80541 0.87898 0.05480 0.20917 0.16519 1.17440 0.81406 0.75357 0.53904 0.91482 0.81086 0.88497 0.08372 0.22629 0.18276 1.17419 0.81430 0.72039 0.74441 0.93169 0.90831 0.89198 0.28493 0.19739 0.17924 1.17441 0.81412 0.75425 0.54110 0.91556 0.80387 0.88565 -0.01459 0.21261 0.14913 1.17440 0.81417 0.75396 0.52250 0.93661 0.80396 0.86841 0.14194 0.17654 0.05663 0.51106 0.29986 0.50637 0.25668 0.51509 0.27178 0.51482 0.27532 0.50976 0.30609 0.51500 0.28173 0.50910 0.29426 0.51334 0.22917 0.50870 0.31373 0.51273 0.26035 0.51312 0.26315 0.50897 0.29763 0.51314 0.26515 0.49681 0.17661 0.50559 0.18705 0.51695 0.25526 0.50754 0.26238 0.51023 0.24418 0.50753 0.26377 0.51576 0.25618 0.51591 0.25715 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.225155 -0.076354 -0.067290 -0.460068 -0.171610 -0.427005 -0.369917 -0.361758 0.126434 -0.636559 -0.618382 0.327626 0.266764 -0.345178 -0.384482 -0.846836 -0.236116 -0.249104 0.189082 0.236949 0.213128 0.209865 0.184145 0.203263 0.196636 0.257487 0.177575 0.226917 0.223732 0.193403 0.221707 0.326583 0.307356 0.227789 0.230079 0.245591 0.228705 0.228058 0.226943 0.00000 1.51933090e-01 7.76465460e-01 1.27722755e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3862 1.9736 3.2464 3.8188 -95.4506 -110.8514 -107.0152 -0.3971 -1.6775 -2.1145 8.9885 -6.4124 -2.5761 -0.3971 -1.6775 -2.1145 -26.4351 -20.7003 15.0288 -5.3804 -6.5877 -0.0296 -16.4793 -3.0653 5.0315 -31.8176 -6152.8287 -826.9038 -996.1538 -146.4386 96.8721 -186.5681 8.2437 106.5851 45.0243 -1290.7506 -1234.8092 -291.7479 42.3102 32.6425 -54.5336 0 -784.5114805 7.305E-9 9.336E-6 6.6827049,-4.7674415,-1.9152634,-0.2952642,-1.2471897,-1.57207 C01 [X(C14H21N3O1)] 0.1519331 0.7764655 1.2772275 @ 0.000006448 -0.000008967 0.000005457 0.000013038 0.000016353 -0.000003151 0.000001870 -0.000030820 0.000010985 -0.000017690 -0.000004121 0.000015642 0.000026457 -0.000019450 -0.000002456 -0.000008252 0.000013349 0.000005851 -0.000006747 -0.000003413 0.000000177 -0.000016967 0.000020829 -0.000001117 -0.000011331 -0.000002911 -0.000010522 0.000004514 -0.000001812 0.000012130 0.000006246 0.000005127 0.000000414 0.000019872 -0.000004838 -0.000020933 -0.000012988 0.000001252 0.000003873 -0.000007004 -0.000000297 -0.000009668 0.000000742 0.000005431 -0.000017276 0.000000211 0.000002274 0.000005175 -0.000001153 -0.000000431 0.000006695 -0.000000533 -0.000000227 -0.000008932 -0.000004823 0.000009458 0.000008081 0.000002408 -0.000013930 0.000000446 0.000002334 -0.000000382 -0.000005856 -0.000002506 0.000003104 0.000008977 -0.000004241 0.000010391 0.000017731 0.000000879 0.000000116 0.000007799 0.000007786 -0.000010916 0.000000137 -0.000003307 0.000001597 0.000005344 -0.000005079 0.000015088 0.000012060 -0.000004558 0.000002983 0.000014548 0.000000618 -0.000009303 -0.000005933 0.000004690 -0.000014437 -0.000003988 0.000004570 -0.000004277 -0.000001270 -0.000000070 0.000006593 -0.000007336 0.000007784 -0.000009359 0.000005883 0.000000336 0.000006121 -0.000004038 -0.000002767 0.000012790 -0.000014206 -0.000007056 0.000004888 -0.000010348 -0.000000274 0.000013673 -0.000010238 0.000005532 -0.000009501 -0.000003519 0.000001010 -0.000002026 -0.000006617 226.1692999999999 AuxInfo=1/0/N:16,11,10,18,17,15,14,8,7,6,13,12,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCCCC3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s2;s3;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000118307 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:16,11,10,18,17,15,14,8,7,6,13,12,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCCCC3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s2;s3;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27469.inp" -scrdir="/scratch/" chk=000118307-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118307 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000053 0.080385 0.027749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.8573344147 222 516 222 67 67 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 0 226.1692999999999 AuxInfo=1/0/N:16,11,10,18,17,15,14,8,7,6,13,12,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCCCC3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s2;s3;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091860 0.000000 4.372031 2.894686 0.000000 2.354943 3.448516 4.769266 0.000000 2.466537 1.484642 2.482963 2.456889 0.000000 2.970025 2.479777 1.478979 3.566219 1.547110 0.000000 4.449445 1.483095 2.469811 4.688151 2.440798 2.873387 0.000000 4.746722 2.484935 1.481305 5.347317 2.891203 2.430366 1.535567 0.000000 1.264828 2.499140 3.829792 1.396723 1.545126 2.515292 3.818180 4.300831 0.000000 3.568920 1.475244 4.296194 3.450460 2.475714 3.823164 2.457839 3.811442 2.930761 0.000000 5.322760 4.298438 1.475416 5.925592 3.814217 2.455414 3.805038 2.462299 4.968776 5.736502 0.000000 3.016201 4.755678 6.133705 1.425698 3.850491 4.850539 6.066141 6.737693 2.551588 4.550881 7.208152 0.000000 4.422852 5.750268 7.069144 2.441668 4.850339 5.914968 6.943298 7.715122 3.788405 5.371912 8.161753 1.432154 0.000000 2.924705 5.386692 6.800213 2.490396 4.584176 5.390814 6.800438 7.361785 3.069539 5.237379 7.765427 1.420136 2.476427 0.000000 5.395607 7.047512 8.407728 3.729033 6.180273 7.189616 8.297820 9.064474 4.984816 6.597897 9.450217 2.442512 1.413217 2.822605 0.000000 5.195219 5.754132 6.906847 2.877109 4.875909 5.998640 6.710583 7.555522 4.250623 5.340188 8.042643 2.573606 1.520598 3.876029 2.547220 0.000000 4.280593 6.761598 8.188511 3.767665 5.980460 6.774645 8.182508 8.772101 4.476925 6.493676 9.117198 2.447670 2.845709 1.410730 2.438558 4.366253 0.000000 5.355478 7.495111 8.912382 4.258289 6.669211 7.572231 8.855320 9.544603 5.277243 7.095366 9.888783 2.833202 2.467730 2.452213 1.413604 3.857333 1.412108 0.000000 3.353233 2.152500 2.724183 2.482815 1.126570 2.169659 2.715744 3.286265 2.192400 2.805955 4.058738 3.889967 4.593018 4.907099 5.991057 4.286012 6.234890 6.701594 0.000000 2.636595 2.742999 2.170304 3.967670 2.162587 1.116120 3.295927 2.737836 2.688771 4.084080 2.807608 5.112939 6.340614 5.368187 7.519920 6.654142 6.736341 7.704660 3.081563 0.000000 3.231890 3.432867 2.112702 3.521982 2.178741 1.106283 3.867084 3.385014 2.747743 4.641108 2.653573 4.673059 5.649635 5.229328 6.873486 5.738031 6.541071 7.270231 2.470367 1.800872 0.000000 5.096132 2.109151 3.424870 5.490946 3.388868 3.860205 1.105854 2.171573 4.603892 2.647486 4.622237 6.805965 7.690135 7.466146 9.007524 7.483648 8.821726 9.522857 3.727621 4.086356 4.903634 0.000000 5.057176 2.161923 2.752291 4.777147 2.752832 3.316079 1.120427 2.170852 4.191502 2.783379 4.086827 6.167225 6.842199 7.095893 8.234194 6.367748 8.444917 8.956084 2.546244 4.012910 4.118395 1.802157 0.000000 5.847535 3.435547 2.114963 6.313387 3.880102 3.384544 2.170166 1.106290 5.348783 4.619210 2.668224 7.724503 8.622236 8.417507 9.997481 8.329412 9.825524 10.548665 4.075643 3.753468 4.210432 2.524923 2.455431 0.000000 4.642230 2.771588 2.161335 5.716715 3.326571 2.734410 2.173494 1.119223 4.495650 4.099845 2.789143 7.032273 8.146948 7.455207 9.435716 8.174257 8.856392 9.763153 4.003199 2.566550 3.743538 2.462222 3.092860 1.802500 0.000000 3.008356 2.124209 4.914949 2.989355 2.742536 4.131651 3.409688 4.599546 2.566747 1.103243 6.306016 3.848363 4.754399 4.362315 5.864414 4.991378 5.560285 6.221125 3.208530 4.237065 4.834216 3.631545 3.808455 5.513784 4.745422 0.000000 4.242588 2.179720 4.601067 3.460800 2.808420 4.249426 2.817651 4.252383 3.341586 1.121313 6.076417 4.543233 5.086605 5.475473 6.352879 4.764749 6.666706 7.054557 2.675140 4.750270 4.927741 3.104721 2.679935 4.925125 4.778676 1.804131 0.000000 4.378939 2.112137 4.866880 4.523200 3.417868 4.589671 2.663278 4.061293 3.929615 1.104236 6.259122 5.551794 6.363556 6.132132 7.531798 6.333196 7.342918 7.975836 3.796512 4.725605 5.515867 2.372002 3.091816 4.739235 4.213501 1.782870 1.799246 0.000000 5.462861 4.890816 2.120322 5.868113 4.089427 2.693942 4.585421 3.412501 5.069360 6.282767 1.104884 7.058998 7.933998 7.630797 9.175427 7.806424 8.920581 9.628703 4.194834 3.158551 2.414378 5.509374 4.735185 3.667119 3.800493 6.759340 6.532751 6.941194 0.000000 5.313463 4.603933 2.177006 6.338375 4.244800 2.794715 4.234086 2.801494 5.223463 6.078873 1.119095 7.556809 8.639828 7.924909 9.872854 8.693327 9.265212 10.165302 4.734060 2.687398 3.077733 4.912298 4.755295 3.095001 2.665009 6.556997 6.593723 6.520052 1.798884 0.000000 6.321050 4.895101 2.119197 6.792677 4.596290 3.406144 4.086669 2.701703 5.888529 6.280547 1.104961 8.121079 9.001962 8.761284 10.327227 8.746139 10.122746 10.844293 4.699853 3.817994 3.653827 4.783435 4.220185 2.431767 3.141229 6.981332 6.536988 6.697888 1.787899 1.800050 0.000000 3.215782 3.471895 4.645029 1.022399 2.483681 3.678506 4.493363 5.241940 2.048375 3.413616 5.859105 2.084515 2.553035 3.376497 3.959453 2.395734 4.531730 4.772330 2.049283 4.325073 3.619423 5.340029 4.344240 6.098910 5.797326 3.212947 3.115344 4.506986 5.784960 6.436180 6.614261 0.000000 2.191264 5.011146 6.389578 2.719498 4.298001 4.940104 6.444165 6.884542 2.760234 5.029268 7.287879 2.170750 3.457316 1.091368 3.913841 4.742650 2.186403 3.447549 4.857030 4.713158 4.874407 7.066424 6.899404 7.973507 6.832389 4.150044 5.480681 5.855057 7.227179 7.310648 8.317756 3.726444 0.000000 6.434086 7.873104 9.191595 4.603900 7.011960 8.048634 9.051630 9.865442 5.927810 7.354049 10.240807 3.434792 2.165190 3.919257 1.096653 2.733003 3.432525 2.176426 6.691711 8.462948 7.699022 9.761879 8.881227 10.749382 10.311429 6.682344 6.977451 8.273516 9.928441 10.735069 11.070833 4.651417 5.010481 0.000000 5.188110 5.633789 6.322057 2.889923 4.574024 5.500694 6.452233 7.129380 4.154893 5.480491 7.351663 2.921703 2.195402 4.260697 3.288498 1.108991 4.899067 4.519389 3.855465 6.262044 5.104587 7.332085 6.044757 7.848359 7.818377 5.288436 4.905437 6.527655 7.017242 8.067960 8.024496 2.246489 5.013827 3.501520 0.000000 6.255378 6.810730 7.935230 3.963842 5.962763 7.069825 7.721758 8.594304 5.346005 6.316900 9.047015 3.481419 2.169385 4.645713 2.631294 1.102345 4.858384 4.043709 5.320994 7.745010 6.765250 8.471624 7.308283 9.328174 9.246341 5.965367 5.663611 7.265005 8.765183 9.732477 9.717468 3.489903 5.605973 2.350649 1.776129 0.000000 5.166717 5.205559 6.654222 2.884384 4.567713 5.864224 6.098481 7.111555 4.137100 4.598474 7.910929 2.918064 2.194996 4.256763 3.289862 1.109216 4.896658 4.519270 3.939375 6.543814 5.796951 6.775421 5.703285 7.844427 7.758790 4.338210 3.896218 5.519759 7.815364 8.583438 8.545311 2.244911 5.008293 3.504869 1.791354 1.776476 0.000000 4.702311 7.405177 8.823697 4.653122 6.688366 7.371522 8.854514 9.374402 5.148116 7.179761 9.679817 3.436565 3.941274 2.167357 3.435198 5.461829 1.095579 2.179684 7.069734 7.183892 7.156857 9.446767 9.218892 10.454579 9.343067 6.195347 7.473937 7.958316 9.497705 9.714260 10.720679 5.497399 2.511727 4.342715 5.974723 5.933864 5.971997 0.000000 6.370390 8.571059 9.995168 5.353367 7.762055 8.644402 9.940464 10.634025 6.357117 8.130594 10.946316 3.928405 3.455073 3.446184 2.179818 4.726543 2.183295 1.095216 7.792154 8.748381 8.316251 10.589907 10.040382 11.641937 10.834175 7.228478 8.081998 8.977814 10.658407 11.204235 11.911156 5.847164 4.357556 2.506467 5.411882 4.716622 5.412582 2.520351 0.000000 C14H21N3O 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 0 226.1692999999999 AuxInfo=1/0/N:16,11,10,18,17,15,14,8,7,6,13,12,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCCCC3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s2;s3;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9117513 0.1865278 0.1822457 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= 11325 NPrTT= 57057 LenC2= 10038 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.72D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.159927065115 -784.093846690018 0.066080375097 -784.373623202476 -0.279776512458 -784.386707332342 -0.013084129866 -784.502325145567 -0.115617813225 -784.510374753222 -0.008049607654 -784.510912228593 -0.000537475371 -784.511050551420 -0.000138322827 -784.511058437311 -0.000007885891 -784.511340285907 -0.000281848595 -784.511340473758 -0.000000187852 -784.511340663230 -0.000000189472 -784.511340796692 -0.000000133461 -784.511340844138 -0.000000047447 -784.511340846364 -0.000000002226 -784.511340846558 -0.000000000194 -784.511340846591 -0.000000000033 -784.511340847 17 7.805496598188e+02 -4.469195467597e+03 1.582277132517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 2818572288 MDV= 2512034448 LenX= 2512034448 LenY= 2511984723 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= 24753 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923991. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 3.97D+02 1.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.60D+01 2.43D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.69D-01 5.27D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.00D-05 6.20D-04. 65 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.83D-09 8.98D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.91D-13 1.06D-07. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 5.68D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.65D-15 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.160 -2.040 148.205 1.619 18.627 141.635 389.462 -0.168 261.488 16.768 73.119 267.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198.100S 2017-08-25T19:41:24.000+02:00 -18.73858 -14.04449 -13.99452 -13.98908 -10.00457 -9.95178 -9.93984 -9.92082 -9.91951 -9.91690 -9.91645 -9.91234 -9.90987 -9.90854 -9.90499 -9.90192 -9.90111 -9.89634 -0.95249 -0.86610 -0.86063 -0.82259 -0.77305 -0.70787 -0.70280 -0.67447 -0.66884 -0.63032 -0.61007 -0.59965 -0.57220 -0.55815 -0.53880 -0.51418 -0.49546 -0.47812 -0.45342 -0.43374 -0.43101 -0.42889 -0.41147 -0.40601 -0.39372 -0.39230 -0.38699 -0.38236 -0.37417 -0.36638 -0.36160 -0.35410 -0.35234 -0.35068 -0.34898 -0.32706 -0.32048 -0.31263 -0.31141 -0.31040 -0.30213 -0.29796 -0.29178 -0.26786 -0.22018 -0.20446 -0.19551 -0.16758 -0.16278 -0.05488 -0.03352 -0.00336 0.03799 0.07210 0.08164 0.09051 0.10191 0.10614 0.10758 0.11412 0.11712 0.12125 0.13013 0.13234 0.13592 0.13982 0.14200 0.14596 0.14971 0.15247 0.16059 0.16496 0.17244 0.17630 0.17945 0.18273 0.18626 0.19302 0.19366 0.19982 0.20941 0.21212 0.22244 0.22829 0.23463 0.23880 0.24452 0.24973 0.25406 0.26737 0.27633 0.28395 0.28784 0.29390 0.30052 0.30411 0.32101 0.32843 0.33582 0.34140 0.34628 0.34786 0.35138 0.35832 0.36021 0.36677 0.36835 0.37401 0.38597 0.38649 0.39539 0.39943 0.41041 0.41129 0.41356 0.42485 0.43498 0.45222 0.45793 0.46982 0.48265 0.49445 0.49907 0.50573 0.52175 0.53488 0.54938 0.55103 0.57095 0.57993 0.61158 0.62578 0.62983 0.64109 0.65353 0.67871 0.68767 0.70555 0.73985 0.77362 0.79083 0.80685 0.81316 0.82390 0.84138 0.87351 0.88427 0.90251 0.90546 0.92482 0.93131 0.94333 0.94962 0.96714 0.97148 0.98372 1.01186 1.03287 1.03794 1.05118 1.05814 1.06745 1.06947 1.07964 1.09138 1.11504 1.13644 1.15015 1.16043 1.16658 1.18491 1.19557 1.20588 1.23337 1.24180 1.25512 1.26245 1.32556 1.35330 1.38609 1.43799 1.49388 1.52363 1.52594 1.60396 1.78285 22.30839 22.45062 22.53684 22.55373 22.57332 22.58341 22.59457 22.61256 22.62168 22.63875 22.66108 22.68681 22.69691 22.78477 31.50932 31.54083 31.54229 41.58348 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.225260 -0.076499 -0.067232 -0.460149 -0.171034 -0.427335 -0.370153 -0.361628 0.126648 -0.636425 -0.618267 0.327539 0.267035 -0.345273 -0.384609 -0.846898 -0.236083 -0.249125 0.189011 0.236963 0.213157 0.209921 0.184153 0.203244 0.196586 0.257429 0.177525 0.226907 0.223712 0.193367 0.221669 0.326586 0.307359 0.227811 0.230084 0.245582 0.228692 0.228037 0.226955 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 O N N N C C C C C C C C C C C C C C -0.225260 -0.076499 -0.067232 -0.133563 0.017977 0.022785 0.023920 0.038202 0.126648 0.025436 0.020481 0.327539 0.267035 -0.037914 -0.156798 -0.142539 -0.008046 -0.022171 0.00000 -1.46273791e-01 1.06032874e+00 1.05432325e+00 2.52159926e+02 -2.03973925e+00 1.48205455e+02 1.61899584e+00 1.86269524e+01 1.41635206e+02 -24.6272 -13.2042 -3.5264 -0.0003 0.0005 0.0006 10.8172 29.3175 60.2511 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 -14.4908 28.9007 60.0582 85.3635 96.4388 139.8772 148.2852 184.2160 191.7456 196.1693 210.0637 226.4860 232.7040 264.3163 283.8827 305.2552 319.1805 340.1969 369.6008 399.0932 400.9748 419.8403 446.2781 482.1176 527.8900 543.3975 582.8017 600.6770 661.8893 679.9352 723.6791 731.0331 769.0685 778.7691 792.4455 806.3837 836.6940 882.9929 883.7697 949.9871 955.3913 977.2469 979.9930 998.2074 1020.4946 1034.5328 1042.5364 1045.8814 1050.2615 1069.2726 1095.6542 1108.1162 1110.2028 1128.9790 1139.8287 1152.8571 1166.8095 1173.7555 1179.2200 1197.3959 1230.6911 1247.4688 1262.8103 1272.0733 1288.8388 1293.6907 1307.7161 1335.9928 1349.1216 1367.7797 1371.8419 1376.5819 1394.5394 1430.7461 1432.9467 1439.1896 1451.7481 1452.0445 1458.6237 1460.7931 1468.8797 1473.9872 1475.9374 1481.0119 1482.4112 1487.7568 1515.3244 1595.0157 1618.0398 1624.7503 2778.6831 2839.3956 2854.9788 2863.3285 2874.5261 2906.8919 2953.1930 3018.9349 3021.8250 3028.1698 3029.6094 3031.8957 3034.9571 3076.3076 3087.0943 3087.3605 3121.7412 3137.6225 3160.5783 3191.8194 3526.0387 3.8326 4.3480 3.3154 5.1713 2.9478 3.9694 2.9854 4.1597 2.2545 1.1979 1.8713 1.5235 1.1306 2.3648 4.2579 3.5149 2.2920 3.7113 2.4424 3.1806 3.5607 3.0837 2.9834 3.2428 4.3995 3.1144 3.1915 3.6847 1.1973 6.2405 5.4261 2.7161 1.3917 3.6932 4.7622 2.7755 4.3648 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