Gaussian 09 GINC-KIMIK2027 CBGUSER 000020001 EM64L-G09RevD.01 27-Apr-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 192.1298999999999 1 1 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000020001.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 000020001 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 8 15 14 5 11 12 13 6 9 14 8 16 17 7 18 19 10 20 21 22 23 15 24 25 14 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4215 1.4212 1.2219 1.5218 1.5218 1.5219 1.522 1.4436 1.4468 1.3929 1.516 1.0967 1.0967 1.5155 1.0935 1.0947 1.5239 1.0973 1.0936 1.093 1.0935 1.5177 1.0945 1.096 1.5107 1.0926 1.0945 1.094 1.0951 1.0927 1.0941 1.094 1.094 1.0939 1.0925 1.095 1.0965 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 5 11 11 12 6 6 9 3 3 3 8 8 16 4 4 4 7 7 18 6 6 6 10 10 20 1 1 1 5 5 22 4 4 4 15 15 24 7 7 7 14 14 26 3 3 3 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 2 2 4 1 1 1 9 9 37 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 11 12 13 12 13 13 9 14 14 8 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 15 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 10 10 9 37 38 37 38 38 111.5265 109.479 109.4652 109.4737 109.472 109.4665 109.4709 121.5982 112.6821 125.4259 109.2774 108.513 108.3742 111.46 111.2492 107.8754 103.1219 110.8979 108.5397 112.1207 111.8508 110.0785 103.8977 109.7495 112.9068 109.3541 113.003 107.8614 109.5576 106.9005 107.293 112.0123 111.7024 109.153 111.5563 109.1716 107.2423 111.4008 108.874 108.4596 103.3504 111.8817 111.4551 111.0704 108.7231 110.1515 108.8356 107.8959 110.3687 109.7791 111.5948 108.2945 108.3682 108.7146 108.3824 110.3807 110.5423 110.3849 108.7619 110.3045 107.9178 111.398 109.8723 108.5223 128.2802 124.6957 106.9769 109.3986 109.5174 109.754 110.0613 109.3867 108.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 15 8 8 8 11 11 11 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 9 9 9 14 14 14 6 6 6 14 14 14 6 6 9 9 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 7 7 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 5 22 23 9 37 38 8 16 17 8 16 17 8 16 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 18 19 7 18 19 15 24 25 15 24 25 2 10 2 10 1 22 23 1 22 23 1 22 23 10 20 21 10 20 21 10 20 21 14 26 27 14 26 27 14 26 27 1 37 38 1 37 38 1 37 38 2 4 2 4 2 4 -179.9983 58.4247 -58.5583 179.9989 -59.2935 59.9738 58.7431 -179.5316 -62.6396 178.7451 -59.5296 57.3624 -61.2574 60.4679 177.3599 48.8232 167.8929 -73.9592 -71.1747 47.8949 166.0429 168.8281 -72.1023 46.0457 59.7411 179.7358 -60.2562 179.7474 -60.2579 59.7501 -60.2581 59.7365 179.7446 -50.3726 72.0754 -169.5249 -170.3807 -47.9328 70.467 69.6215 -167.9306 -49.5309 165.9949 45.8037 -75.237 -19.9103 -140.1015 98.8578 85.2352 -38.3183 -155.6351 -88.0751 148.3714 31.0547 -176.6515 0.9126 -2.825 174.7391 -178.4354 -59.9858 62.8196 61.6356 -179.9148 -57.1094 -58.811 59.6386 -177.5561 30.2104 -86.6342 153.0017 149.5591 32.7146 -87.6495 -86.228 156.9275 36.5634 -29.7972 -149.3682 86.8017 87.3231 -32.2478 -156.078 -152.5252 87.9038 -35.9264 58.4928 -61.883 178.7429 -179.2266 60.3976 -58.9765 -59.6628 179.9613 60.5873 -163.9354 18.3902 -43.8082 138.5175 77.5507 -100.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8381 LenP2D= 27039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00214 0.00254 0.00281 0.00341 0.00426 0.00535 0.00994 0.01186 0.01316 0.01826 0.02296 0.03074 0.03501 0.03998 0.04302 0.04557 0.04899 0.05102 0.05195 0.05238 0.05343 0.05516 0.05614 0.05709 0.05769 0.05795 0.05807 0.05846 0.05896 0.05930 0.06029 0.06095 0.06175 0.06343 0.07067 0.07612 0.08427 0.08482 0.08673 0.09115 0.09797 0.10234 0.11112 0.11699 0.11833 0.12806 0.13199 0.13654 0.14363 0.14709 0.15854 0.15937 0.15977 0.16000 0.16084 0.16119 0.16171 0.16348 0.16807 0.17964 0.21737 0.22025 0.22893 0.23538 0.24247 0.25532 0.27710 0.28630 0.29095 0.29546 0.29910 0.30109 0.30773 0.31005 0.31388 0.33403 0.33842 0.33951 0.34031 0.34091 0.34190 0.34212 0.34244 0.34276 0.34295 0.34321 0.34343 0.34349 0.34361 0.34368 0.34380 0.34398 0.34458 0.34490 0.34519 0.34533 0.34961 0.35381 0.36921 0.37566 0.38745 0.39354 0.40911 0.43590 0.45816 0.89769 1.04117 RFO step: Lambda=-4.73033581D-07. 1 2 3 0.00130761 0.00000109 0.00000000 0.00000067 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.77106 2.78464 2.41316 2.91893 2.88128 2.89015 2.90029 2.80540 2.76863 2.60695 2.90509 2.07988 2.08548 2.94105 2.08691 2.09374 2.93115 2.08437 2.08056 2.09690 2.08746 2.92641 2.09184 2.08823 2.89234 2.08204 2.09164 2.08060 2.08064 2.07803 2.07914 2.08038 2.08018 2.08233 2.07820 2.08038 2.08308 2.09872 2.00709 1.93595 1.87076 1.93486 1.90701 1.92344 1.89033 2.14930 1.97913 2.15178 2.01893 1.85652 1.86860 1.86257 1.93135 1.92406 1.80089 1.92737 1.92841 1.96567 1.95249 1.88857 1.82018 1.91549 1.95066 1.92122 1.97148 1.88444 1.78550 1.91679 1.93575 1.97948 1.92205 1.92078 1.99882 1.90344 1.87472 1.88076 1.93050 1.87169 1.82378 1.98641 1.95728 1.92659 1.89627 1.87233 1.90458 1.90316 1.90856 1.91863 1.91672 1.91205 1.89441 1.90481 1.90587 1.91926 1.91981 1.91937 1.89387 1.90510 1.89004 1.91690 1.94762 1.90965 2.17921 2.21275 1.89111 1.98606 1.80906 1.93210 1.93822 1.90159 1.89381 -2.67914 1.49694 -0.63000 1.20534 -2.97061 -0.94313 1.18509 -3.03360 -0.97652 -3.01755 -0.95306 1.10403 -0.95777 1.10672 -3.11938 1.03424 3.13020 -1.06265 -1.02439 1.07157 -3.12128 -3.09949 -1.00353 1.08681 1.13174 -3.05981 -0.96118 -3.05237 -0.96074 1.13790 -0.95680 1.13483 -3.04973 -0.73934 1.34928 -2.85625 -2.88943 -0.80081 1.27684 1.30849 -2.88606 -0.80842 2.91833 0.81365 -1.27514 -0.30377 -2.40845 1.78595 1.43880 -0.66989 -2.69293 -1.61438 2.56012 0.53708 -3.07886 0.04735 -0.01791 3.10830 2.98551 -1.23454 0.92660 0.92437 2.98750 -1.13453 -1.16921 0.89392 3.05507 0.42354 -1.63410 2.55894 2.50187 0.44423 -1.64591 -1.64952 2.57602 0.48588 -0.40307 -2.50598 1.64773 1.65063 -0.45228 -2.58175 -2.52474 1.65554 -0.47394 1.02254 -1.01065 -3.09560 -3.13948 1.11052 -0.97443 -1.09863 -3.13182 1.06641 -2.92509 0.23226 -0.78272 2.37463 1.26584 -1.85999 -0.00010 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00001 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00014 0.00006 0.00004 0.00008 -0.00004 -0.00001 -0.00020 0.00006 0.00005 0.00012 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00031 0.00009 0.00010 0.00009 0.00007 -0.00003 0.00008 0.00003 -0.00002 -0.00007 -0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -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 0.00001 0.00000 0.00000 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0.00046 0.00033 0.00030 0.00040 0.00055 0.00023 0.00043 0.00059 0.00026 0.00066 0.00082 0.00049 -0.00047 -0.00026 -0.00038 -0.00017 -0.00028 -0.00007 -0.00012 -0.00003 0.00006 0.00010 0.00006 -0.00003 0.00011 0.00015 0.00015 -0.00001 -0.00011 0.00004 -0.00004 -0.00007 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00006 0.00008 -0.00010 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00005 0.00003 -0.00005 -0.00004 0.00060 -0.00010 -0.00005 0.00031 0.00002 -0.00013 -0.00004 -0.00004 -0.00004 0.00011 -0.00011 0.00008 -0.00020 -0.00011 0.00047 -0.00015 0.00006 -0.00018 -0.00001 -0.00001 0.00009 0.00005 0.00007 0.00004 -0.00001 -0.00009 -0.00001 -0.00001 -0.00039 0.00019 -0.00002 0.00034 -0.00027 0.00012 -0.00056 0.00003 0.00006 0.00057 -0.00011 0.00004 -0.00004 0.00003 -0.00012 0.00008 -0.00007 0.00011 -0.00008 -0.00004 -0.00014 0.00002 0.00021 0.00003 -0.00006 -0.00005 -0.00004 0.00005 0.00010 0.00000 0.00013 -0.00005 -0.00014 -0.00008 0.00018 -0.00004 0.00003 -0.00010 0.00007 -0.00039 -0.00001 -0.00002 0.00006 0.00027 0.00009 -0.00078 -0.00106 -0.00132 -0.00022 -0.00037 -0.00028 0.00107 0.00092 0.00068 0.00101 0.00086 0.00062 0.00110 0.00095 0.00071 0.00084 0.00079 0.00072 0.00095 0.00090 0.00083 0.00107 0.00101 0.00094 0.00104 0.00103 0.00098 0.00089 0.00089 0.00083 0.00072 0.00071 0.00066 0.00125 0.00120 0.00104 0.00126 0.00121 0.00105 0.00134 0.00129 0.00113 0.00007 0.00014 0.00020 0.00044 0.00051 0.00057 0.00109 0.00071 0.00061 0.00069 0.00030 0.00021 -0.00034 -0.00041 0.00002 -0.00004 -0.00167 -0.00152 -0.00132 -0.00163 -0.00147 -0.00128 -0.00164 -0.00149 -0.00129 -0.00028 -0.00023 -0.00024 -0.00046 -0.00042 -0.00043 -0.00034 -0.00030 -0.00031 0.00007 -0.00002 -0.00010 0.00011 0.00002 -0.00006 0.00004 -0.00005 -0.00014 0.00094 0.00116 0.00084 0.00103 0.00125 0.00093 0.00135 0.00158 0.00125 0.00012 0.00018 0.00018 0.00024 0.00031 0.00038 2.77094 2.78461 2.41322 2.91903 2.88134 2.89012 2.90040 2.80555 2.76878 2.60694 2.90499 2.07992 2.08543 2.94098 2.08689 2.09371 2.93118 2.08438 2.08055 2.09686 2.08752 2.92649 2.09174 2.08826 2.89236 2.08204 2.09161 2.08058 2.08066 2.07802 2.07913 2.08039 2.08018 2.08225 2.07815 2.08041 2.08303 2.09868 2.00769 1.93584 1.87071 1.93517 1.90704 1.92331 1.89029 2.14926 1.97909 2.15189 2.01882 1.85660 1.86841 1.86246 1.93182 1.92391 1.80095 1.92719 1.92840 1.96566 1.95258 1.88862 1.82025 1.91553 1.95065 1.92113 1.97148 1.88443 1.78511 1.91698 1.93572 1.97982 1.92178 1.92090 1.99825 1.90347 1.87478 1.88133 1.93039 1.87173 1.82374 1.98644 1.95716 1.92667 1.89620 1.87245 1.90450 1.90312 1.90842 1.91865 1.91693 1.91208 1.89435 1.90477 1.90583 1.91930 1.91991 1.91937 1.89401 1.90505 1.88990 1.91681 1.94780 1.90961 2.17924 2.21265 1.89118 1.98567 1.80905 1.93208 1.93827 1.90186 1.89391 -2.67992 1.49588 -0.63132 1.20512 -2.97099 -0.94341 1.18616 -3.03269 -0.97583 -3.01654 -0.95220 1.10465 -0.95668 1.10767 -3.11867 1.03508 3.13099 -1.06193 -1.02344 1.07247 -3.12045 -3.09842 -1.00251 1.08775 1.13278 -3.05878 -0.96020 -3.05147 -0.95985 1.13873 -0.95608 1.13554 -3.04906 -0.73809 1.35048 -2.85522 -2.88817 -0.79959 1.27789 1.30983 -2.88478 -0.80729 2.91840 0.81379 -1.27494 -0.30333 -2.40794 1.78652 1.43989 -0.66918 -2.69232 -1.61369 2.56042 0.53729 -3.07920 0.04694 -0.01788 3.10826 2.98383 -1.23606 0.92528 0.92274 2.98603 -1.13581 -1.17086 0.89244 3.05378 0.42326 -1.63433 2.55870 2.50141 0.44382 -1.64634 -1.64987 2.57573 0.48557 -0.40300 -2.50600 1.64763 1.65074 -0.45225 -2.58181 -2.52470 1.65549 -0.47407 1.02347 -1.00948 -3.09477 -3.13845 1.11178 -0.97351 -1.09728 -3.13024 1.06767 -2.92497 0.23244 -0.78255 2.37487 1.26615 -1.85961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000041 0.005594 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.802673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 8 15 14 5 11 12 13 6 9 14 8 16 17 7 18 19 10 20 21 22 23 15 24 25 14 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4664 1.4736 1.277 1.5446 1.5247 1.5294 1.5348 1.4846 1.4651 1.3795 1.5373 1.1006 1.1036 1.5563 1.1043 1.108 1.5511 1.103 1.101 1.1096 1.1046 1.5486 1.107 1.105 1.5306 1.1018 1.1068 1.101 1.101 1.0996 1.1002 1.1009 1.1008 1.1019 1.0997 1.1009 1.1023 1.1106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 5 11 11 12 6 6 9 3 3 3 8 8 16 4 4 4 7 7 18 6 6 6 10 10 20 1 1 1 5 5 22 4 4 4 15 15 24 7 7 7 14 14 26 3 3 3 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 2 2 4 1 1 1 9 9 37 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 11 12 13 12 13 13 9 14 14 8 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 15 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 10 10 9 37 38 37 38 38 114.9981 110.9216 107.1869 110.8593 109.2638 110.2053 108.3078 123.1458 113.3956 123.2878 115.6764 106.3706 107.063 106.7175 110.6583 110.2406 103.1835 110.4301 110.4898 112.6245 111.8694 108.207 104.2887 109.7497 111.7645 110.0779 112.9577 107.9705 102.3014 109.8242 110.9101 113.4156 110.1255 110.0527 114.5238 109.0591 107.4137 107.7595 110.6094 107.2401 104.4951 113.8127 112.1437 110.3854 108.6485 107.2768 109.1245 109.0433 109.3525 109.9296 109.8201 109.5525 108.5414 109.1378 109.1983 109.9653 109.9972 109.9719 108.5109 109.1543 108.2914 109.83 111.5906 109.4148 124.8593 126.7813 108.3528 113.793 103.6515 110.7011 111.0517 108.953 108.5074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 15 8 8 8 11 11 11 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 9 9 9 14 14 14 6 6 6 14 14 14 6 6 9 9 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 7 7 26 26 27 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 5 22 23 9 37 38 8 16 17 8 16 17 8 16 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 18 19 7 18 19 15 24 25 15 24 25 2 10 2 10 1 22 23 1 22 23 1 22 23 10 20 21 10 20 21 10 20 21 14 26 27 14 26 27 14 26 27 1 37 38 1 37 38 1 37 38 2 4 2 4 2 -153.5033 85.7683 -36.0965 69.061 -170.2036 -54.0371 67.9007 -173.8126 -55.9502 -172.8928 -54.6061 63.2563 -54.8763 63.4104 -178.7273 59.2576 179.3473 -60.8852 -58.6934 61.3964 -178.8362 -177.5877 -57.4979 62.2696 64.8442 -175.3142 -55.0715 -174.8877 -55.0461 65.1967 -54.8208 65.0208 -174.7365 -42.3612 77.3083 -163.6512 -165.5523 -45.8828 73.1577 74.9712 -165.3593 -46.3188 167.208 46.6189 -73.0599 -17.405 -137.9941 102.3271 82.4372 -38.3819 -154.2935 -92.4969 146.684 30.7723 -176.4054 2.7132 -1.0259 178.0927 171.0569 -70.7341 53.0905 52.9624 171.1714 -65.004 -66.9911 51.218 175.0426 24.267 -93.6269 146.6165 143.3467 25.4527 -94.3038 -94.5108 147.5953 27.8388 -23.0941 -143.582 94.4081 94.5742 -25.9137 -147.9236 -144.6567 94.8554 -27.1545 58.5872 -57.9058 -177.365 -179.8787 63.6283 -55.831 -62.9468 -179.4398 61.101 -167.5954 13.3076 -44.8467 136.0563 72.5273 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 192.1298999999999 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104912 0.000000 3.731711 6.065840 0.000000 2.842426 2.354181 6.403848 0.000000 2.400308 4.550501 1.521822 5.020436 0.000000 3.852587 3.545497 7.137973 1.443585 5.884294 0.000000 4.805555 3.551747 7.881914 2.318226 6.578412 1.515541 0.000000 1.421459 4.366364 2.477390 4.162964 1.515983 4.968141 5.944199 0.000000 2.399215 2.997039 6.110986 1.446760 4.795518 2.523024 3.702291 3.683904 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85941 0.93920 0.91329 0.98534 1.16337 1.30078 0.17006 0.33710 0.43000 1.13243 0.85925 0.97053 0.83289 1.07010 1.27887 1.06309 0.34556 0.42040 0.24743 1.15944 0.83087 0.83186 0.75015 1.00526 0.99829 0.99766 0.18886 0.16549 0.15962 1.15914 0.83110 0.82232 0.65072 1.12901 0.97251 1.00548 0.35173 0.08191 0.12084 1.17434 0.81403 0.73960 0.64627 0.72449 0.95616 0.95280 0.02028 0.13771 0.23950 1.17426 0.81426 0.73716 0.59873 0.90481 0.94251 0.82129 0.17337 0.14395 0.07267 1.17421 0.81425 0.72528 0.61106 0.91041 0.85750 0.92748 0.14087 0.07181 0.21082 1.17427 0.81415 0.74328 0.60305 0.77672 0.92271 0.94605 0.01284 0.09748 0.14476 1.17422 0.81422 0.73259 0.64173 0.87002 0.84613 0.96220 0.07837 0.11535 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2.137297 6.367396 1.104345 2.228030 5.695600 2.822541 3.368290 8.658943 8.223969 7.271751 3.235304 3.764816 5.720839 6.947260 0.000000 3.838663 4.171590 6.845016 2.140792 5.506713 1.107958 2.221345 5.067832 2.997900 3.015124 7.970255 7.387466 6.944551 3.016374 3.292967 4.833614 5.855847 1.792138 0.000000 5.846450 4.114958 7.655578 2.915301 6.767683 2.190648 1.102999 6.561387 4.210259 2.190246 9.028893 7.995014 7.225981 2.977113 5.365939 5.851495 7.441200 2.397194 3.069394 0.000000 5.657137 4.570532 7.720096 3.302653 6.641769 2.214737 1.100985 6.617873 4.679563 2.224923 9.086426 7.890098 7.636847 3.355763 5.394153 5.685550 7.076960 2.819626 2.427931 1.782728 0.000000 2.117830 4.250807 3.008134 4.722411 2.224949 5.956482 6.902914 1.109633 3.860299 6.198039 3.009300 4.384616 3.573663 4.833783 2.957330 3.087988 2.528150 6.512779 5.898026 7.577669 7.622549 0.000000 2.127613 2.690406 2.823170 3.451967 2.179942 4.873331 5.655720 1.104638 2.718837 4.883107 3.509705 4.176446 2.658137 3.402299 2.605438 2.500728 3.097923 5.412131 5.124337 6.174024 6.524741 1.814411 0.000000 3.453422 3.882786 6.287725 2.105000 5.237473 2.749783 4.082667 4.098809 1.106955 4.422155 7.124802 7.371571 5.947680 3.334162 2.160838 4.979644 5.926716 2.525292 3.205645 4.313005 4.939828 4.678096 3.642655 0.000000 2.833809 2.576809 4.718738 2.082464 3.924049 3.437689 4.376891 2.879443 1.105044 4.076409 5.598713 5.858572 4.208511 2.621014 2.196350 3.730476 4.809127 3.669478 3.986019 4.661254 5.363377 3.593865 2.114862 1.780883 0.000000 5.419088 2.791353 6.051928 3.200753 5.468870 3.376678 2.236016 5.761151 4.543969 1.101768 7.545378 6.069237 5.629106 2.175156 5.530575 4.426277 6.174965 4.139821 4.059160 2.418564 2.845909 6.867320 5.414462 5.156994 4.637992 0.000000 4.512664 2.918822 5.606053 2.995764 4.709553 3.016166 2.219295 5.132745 4.337820 1.106848 7.047849 5.551712 5.644913 2.156649 4.858737 3.641720 5.154117 4.055714 3.206752 3.071220 2.445082 6.209886 5.131267 5.091651 4.703340 1.778582 0.000000 4.620209 5.608719 2.153347 7.023871 2.751050 8.251975 8.753062 3.533570 6.633370 7.605188 1.101005 2.705156 3.461962 6.539978 5.919375 3.706821 2.456195 9.053372 8.170645 9.495474 9.354649 3.266389 4.145013 7.624049 6.235799 8.022869 7.299465 0.000000 5.506387 5.613206 2.152321 7.392591 3.478462 8.757591 9.132069 4.158767 6.999047 7.879176 1.101029 2.726536 2.715574 6.756898 6.630534 4.266360 3.704393 9.502709 8.896531 9.711996 9.862103 4.016637 4.320660 7.961862 6.343414 8.085516 7.743668 1.803024 0.000000 4.210810 5.097726 2.155261 6.417643 2.767366 7.785026 8.433530 2.827588 5.756042 7.396009 1.099645 3.447589 2.759123 6.092483 5.201172 3.774106 3.048782 8.426910 7.864365 9.037600 9.195985 2.382559 3.081520 6.638613 5.164566 7.796905 7.351817 1.800683 1.797743 0.000000 4.807221 3.567395 2.149362 5.626149 2.722585 6.700257 6.541636 4.120954 6.007475 5.069772 3.438897 1.100234 2.652529 4.525637 6.005460 2.383655 3.109028 7.664791 6.863546 7.179425 7.081576 4.837690 4.276693 7.098025 5.633135 5.119901 4.688852 3.729745 3.699697 4.276251 0.000000 5.767474 4.951675 2.157546 7.051438 3.438853 8.255750 8.231564 4.739494 7.156400 6.783091 2.676980 1.100889 2.748322 6.057399 7.016217 3.642554 3.669206 9.161173 8.416641 8.830604 8.829082 5.116707 4.905609 8.227387 6.622841 6.807633 6.467869 2.982638 2.446608 3.698249 1.802672 0.000000 4.847748 4.813658 2.158245 6.526907 2.648359 7.573779 7.655257 4.143219 6.681141 6.310604 2.762281 1.100783 3.442950 5.671284 6.253638 2.866944 2.395218 8.550561 7.509967 8.434296 8.105817 4.528502 4.676797 7.781362 6.407730 6.579407 5.781786 2.516421 3.145215 3.750764 1.802936 1.803194 0.000000 4.046895 2.131130 2.154899 4.322374 2.621773 5.692373 5.791271 3.094725 4.373379 4.510407 3.442229 2.829600 1.101919 3.404728 4.777104 2.399518 3.658859 6.413656 6.155914 6.181637 6.651375 3.894086 2.572394 5.350358 3.649023 4.547721 4.699275 4.276505 3.765240 3.672430 2.558875 3.289469 3.775711 0.000000 4.228978 3.507147 2.161606 5.215691 2.912856 6.686189 7.110093 2.875807 4.741860 6.013770 2.631389 3.428096 1.099738 4.681210 4.883684 3.332207 3.855209 7.260796 7.090282 7.486224 8.022294 3.184861 2.280387 5.604801 3.856257 6.177000 6.248216 3.674424 2.873143 2.428689 3.712278 3.658937 4.279609 1.801617 0.000000 5.363496 3.948332 2.151287 6.118949 3.460881 7.504678 7.588641 4.119990 6.016163 6.249377 2.840146 2.584058 1.100889 5.220938 6.235684 3.642146 4.266550 8.216169 7.924313 7.960902 8.419765 4.557463 3.740474 6.962596 5.202606 6.182101 6.337246 3.799973 2.605703 3.268906 2.786138 2.394235 3.638298 1.821798 1.796179 0.000000 2.037951 4.358278 5.781049 2.809628 4.354068 3.190390 4.597544 3.355282 2.199908 4.761246 6.469914 6.744536 6.084409 3.833230 1.102317 4.248596 4.589872 3.518404 2.757935 5.336669 5.088438 3.783049 3.648499 2.532711 3.114718 5.775226 4.889663 6.606856 7.497410 6.086598 6.628534 7.750116 6.794950 5.674972 5.919310 7.179875 0.000000 2.135844 4.462419 5.313275 3.466209 4.153163 4.346084 5.713617 2.720893 2.179159 5.655484 5.725557 6.577848 5.435037 4.361654 1.110594 4.386250 4.561064 4.516935 4.270723 6.272353 6.426363 2.804377 2.781644 2.453487 2.530830 6.509300 5.942353 6.023162 6.689245 5.087076 6.654996 7.444778 6.774229 5.246432 4.970443 6.519222 1.796030 0.000000 1.0142674 0.3281398 0.2772805 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8610 LenP2D= 28038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.61D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.432092640765 -690.901206067462 0.530886573304 -691.541847632932 -0.640641565470 -691.710042723555 -0.168195090623 -691.712711353251 -0.002668629696 -691.744239915801 -0.031528562550 -691.744552831054 -0.000312915253 -691.744609533437 -0.000056702384 -691.744611949020 -0.000002415583 -691.744583463900 0.000028485120 -691.744583771085 -0.000000307186 -691.744583743336 0.000000027749 -691.744583807869 -0.000000064533 -691.744583813483 -0.000000005615 -691.744583813823 -0.000000000339 -691.744583813888 -0.000000000065 -691.744583813846 0.000000000042 -691.744583814 17 6.893425449278e+02 -3.765010010733e+03 1.299642850600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01059596e+00 -5.72913329e-01 -1.91901391e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000845062 0.031229514 0.019000547 0.026835374 0.004386252 0.051436008 0.001468028 -0.002638228 -0.001672266 -0.000691382 -0.002521534 0.014433183 -0.005458257 0.002037165 0.002416312 -0.000523898 -0.007591025 -0.008658647 -0.012883779 0.009897288 -0.009072941 -0.009255475 -0.006243295 0.000375387 -0.000531581 0.012099281 0.010379103 -0.010369394 0.002418774 -0.004329108 0.009568918 0.002729802 -0.001753899 -0.002448005 -0.002707666 -0.000464376 0.008607203 0.002896384 -0.001668439 -0.013701897 -0.003699752 -0.030834928 -0.010450320 -0.019260934 -0.005377128 -0.000276313 -0.001043608 0.004079187 -0.002531815 0.002783991 -0.002224046 -0.002707934 -0.006899099 -0.004055279 0.002367780 -0.001567756 -0.013626795 -0.004264081 -0.001245290 0.001008375 -0.001820483 0.001096958 -0.005646082 0.005423202 -0.001302607 -0.013072243 0.009779593 -0.009575139 0.001792915 -0.000515348 -0.007413488 -0.002090508 0.001040813 -0.001043742 0.006815347 0.001722658 0.006103301 0.003334393 0.004544090 0.006798289 -0.002029905 -0.002816758 0.001662095 -0.002658018 0.003704344 0.001493148 -0.002541128 -0.002605728 -0.001365151 -0.001264854 0.000570703 0.001942559 0.004064285 0.004086046 0.001041578 -0.000799675 -0.001000413 0.004420808 -0.000437452 -0.000424368 -0.001729518 0.003831201 -0.002158086 -0.002685448 0.000591585 0.004674737 -0.000433644 0.000164411 0.000099508 -0.002866108 -0.011816826 0.003787378 -0.011204155 0.002372302 0.051436008 0.009022154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.786969292443 -691.786987654143 -0.000018361700 -691.786987396283 0.000000257860 -691.786987745800 -0.000000349517 -691.786987765570 -0.000000019770 -691.786987771589 -0.000000006020 -691.786987771973 -0.000000000383 -691.786987771954 0.000000000018 -691.786987772 8 6.883535310028e+02 -3.830189240142e+03 1.332832762689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -18.885462 -18.839942 -14.272006 -14.138618 -10.101358 -10.090397 -10.087975 -10.082387 -10.078056 -10.073770 -10.060254 -10.047269 -10.037996 -10.004429 -10.002053 -1.071817 -1.055570 -1.047606 -0.970590 -0.848289 -0.832374 -0.824386 -0.815784 -0.777489 -0.753479 -0.741566 -0.693366 -0.672568 -0.651241 -0.616633 -0.613397 -0.601237 -0.592360 -0.569612 -0.558243 -0.546445 -0.536951 -0.531782 -0.523419 -0.521809 -0.504265 -0.502772 -0.501266 -0.497431 -0.495273 -0.484564 -0.472396 -0.468021 -0.465375 -0.457117 -0.439423 -0.436972 -0.430772 -0.414804 -0.388356 -0.384420 -0.335797 -0.314707 -0.307679 -0.131719 -0.125165 -0.079523 -0.071430 -0.068680 -0.065314 -0.046217 -0.037202 -0.030873 -0.023427 -0.021773 -0.010861 -0.005205 -0.003997 0.003561 0.005479 0.008796 0.010412 0.022177 0.025222 0.030618 0.037307 0.042166 0.043323 0.049741 0.057206 0.066569 0.067418 0.077986 0.078520 0.085854 0.097140 0.110268 0.113837 0.119171 0.122137 0.127118 0.140246 0.148513 0.150360 0.152333 0.160825 0.164811 0.172744 0.183611 0.185537 0.189197 0.191685 0.200252 0.209760 0.212299 0.218927 0.221927 0.230742 0.241086 0.251495 0.257866 0.266298 0.276117 0.286171 0.293797 0.313068 0.314787 0.333012 0.338040 0.341329 0.356480 0.374058 0.422327 0.438141 0.449269 0.465926 0.497371 0.545312 0.565655 0.577898 0.616341 0.623440 0.685184 0.692140 0.709945 0.740302 0.746963 0.772098 0.778572 0.780404 0.795973 0.815422 0.834731 0.843003 0.852928 0.864762 0.869034 0.881045 0.908387 0.919926 0.922139 0.933942 0.949386 0.967168 0.971301 0.986247 1.000970 1.004366 1.012084 1.030084 1.044869 1.071827 1.085261 1.103818 1.109220 1.125185 1.158923 1.205817 1.234834 1.248377 1.259201 1.309790 1.361662 1.471544 1.619818 1.646890 22.294207 22.330872 22.367222 22.418929 22.423532 22.428196 22.449637 22.489465 22.497027 22.515504 22.562760 31.299698 31.390613 41.409186 41.482355 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85938 0.94561 0.91327 0.98140 1.21051 1.21586 0.19542 0.40002 0.40611 1.13242 0.85931 0.95768 0.87278 1.03289 1.29086 1.08121 0.24177 0.47927 0.40289 1.15947 0.83085 0.83163 0.76614 0.99449 0.98932 0.99977 0.18012 0.17227 0.17872 1.15922 0.83106 0.82806 0.66848 0.98350 0.96864 1.12359 0.10987 0.07952 0.36865 1.17440 0.81399 0.74086 0.65024 0.81024 0.92906 0.87179 0.10863 0.10385 0.16339 1.17434 0.81428 0.73602 0.63205 0.77819 0.91347 0.93640 0.07069 0.12352 0.18557 1.17427 0.81429 0.72461 0.63323 0.88638 0.85259 0.92843 0.10967 0.09519 0.21837 1.17436 0.81420 0.74066 0.64092 0.78423 0.89812 0.91828 0.05959 0.10457 0.14535 1.17428 0.81428 0.73383 0.62369 0.92752 0.80642 0.91795 0.19022 0.09793 0.10245 1.17424 0.81422 0.72526 0.65228 0.84924 0.89625 0.94283 0.06736 0.14922 0.25286 1.17430 0.81423 0.73836 0.70670 0.80142 0.91121 0.95971 0.09256 0.16317 0.19120 1.17431 0.81420 0.73957 0.70537 0.97727 0.70893 0.98086 0.20322 0.03751 0.20812 1.17429 0.81418 0.73581 0.74091 1.00286 0.96914 0.70160 0.22794 0.19202 0.04222 1.17459 0.81413 0.79436 0.23565 0.86047 0.87481 0.73481 0.03822 0.07583 0.14552 1.17444 0.81417 0.74757 0.60763 0.81568 0.85005 0.91244 0.11663 0.12308 0.12671 0.50287 0.18308 0.51086 0.21562 0.51410 0.24111 0.51381 0.24529 0.51325 0.23599 0.51210 0.23984 0.51457 0.26139 0.51530 0.25202 0.50870 0.24727 0.51048 0.25243 0.50818 0.22515 0.50748 0.24420 0.50757 0.22664 0.50714 0.23007 0.50901 0.22368 0.50616 0.21029 0.50754 0.23325 0.50801 0.22778 0.49523 0.15547 0.51005 0.24051 0.50883 0.24147 0.51355 0.24047 0.51197 0.27519 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.259982 -0.351074 -0.102784 -0.120583 -0.366440 -0.364517 -0.437029 -0.280294 -0.388575 -0.523763 -0.552856 -0.549363 -0.600965 0.251596 -0.288403 0.314052 0.273524 0.244795 0.240901 0.250766 0.248059 0.224033 0.232680 0.244024 0.237090 0.266674 0.248321 0.265782 0.262793 0.267310 0.283554 0.259209 0.264207 0.349300 0.249436 0.249696 0.245981 0.212843 1.00000 3.18310492e+00 -7.52765098e-02 -5.40714915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0906 -0.1913 -1.3744 8.2088 -19.6610 -73.1902 -89.4664 6.4574 -2.4950 -0.0092 41.1115 -12.4176 -28.6939 6.4574 -2.4950 -0.0092 80.0239 12.9934 59.5658 -17.2855 32.2307 2.8318 -12.9737 10.9856 12.0870 -5.9190 -2833.7848 -903.5787 -571.7059 28.7844 63.3472 -14.4306 -131.3819 111.9620 -153.8230 -694.0760 -659.5856 -246.6376 -38.9317 34.1682 -7.3680 0 -691.7869878 8.13E-9 3.938E-5 30.5654224,-9.2322066,-21.3332158,4.800932,-1.8549656,-0.006819 C01 [X(C11H23N2O2)] 2.6112697 0.0717851 -0.1390298 @ 0.000094952 -0.000020465 0.000193031 0.000013714 0.000002955 -0.000042247 0.000049359 0.000008700 0.000040506 -0.000050694 -0.000029944 -0.000065659 -0.000132249 -0.000073867 -0.000083035 -0.000011765 0.000042870 -0.000034934 -0.000000489 -0.000028767 -0.000034685 0.000047505 0.000003856 -0.000081945 0.000023369 -0.000120951 0.000027716 -0.000003919 0.000060294 0.000048783 0.000022320 -0.000041566 -0.000023068 -0.000015833 0.000007715 -0.000016599 -0.000034121 0.000007552 -0.000023911 0.000088847 0.000031118 0.000029924 -0.000094658 0.000024600 -0.000072644 -0.000029327 0.000027750 -0.000030179 0.000014203 0.000029633 0.000025563 0.000005814 -0.000001966 0.000023640 -0.000003404 -0.000023955 0.000011489 -0.000000729 0.000004580 0.000001260 0.000002659 -0.000004126 -0.000005991 -0.000014058 -0.000006102 0.000023046 0.000006596 0.000021212 0.000052284 0.000016888 0.000027156 0.000045133 0.000009638 0.000016207 0.000013712 -0.000004317 0.000004473 -0.000021196 -0.000011234 -0.000026347 -0.000029416 -0.000011695 0.000015958 0.000008209 -0.000002087 0.000011229 0.000011387 -0.000010566 0.000009107 0.000016625 -0.000000207 0.000000381 -0.000015187 0.000005982 0.000003842 -0.000017335 -0.000001292 -0.000007262 -0.000012973 0.000014636 -0.000021015 0.000010420 -0.000008230 0.000024492 0.000007152 0.000013288 0.000027986 0.000002587 0.000001164 -0.000010951 0.000017972 0.000009936 0.000003616 0.000000566 192.1298999999999 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000020001 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H23N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 1 1 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11125.inp" -scrdir="/scratch/" chk=000020001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020001 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000093 0.022718 0.007866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.238075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.2159346399 196 452 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 192.1298999999999 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.312316 0.000000 3.778423 3.620847 0.000000 3.048001 2.355336 5.404089 0.000000 2.339693 3.076112 1.544632 4.323622 0.000000 4.047373 3.617764 6.710118 1.484557 5.524962 0.000000 5.049379 3.674514 7.021794 2.383272 6.010924 1.556337 0.000000 1.466382 3.172805 2.609014 3.773669 1.537308 5.051993 5.881867 0.000000 2.531946 2.918961 5.237119 1.465095 4.163432 2.594009 3.794608 3.132983 0.000000 4.551423 2.512742 5.767832 2.361226 4.932523 2.453507 1.551097 5.105709 3.777809 0.000000 4.472513 5.005498 1.524707 6.578984 2.528358 7.908285 8.384405 3.170850 6.148872 7.211057 0.000000 4.781667 4.170775 1.529404 6.133526 2.474080 7.291596 7.324061 3.893820 6.279489 5.918856 2.490477 0.000000 4.281206 3.130323 1.534767 5.157777 2.535676 6.567446 6.793783 3.048324 4.978568 5.537185 2.509321 2.483797 0.000000 3.371148 1.276988 4.695871 1.379537 3.839450 2.394465 2.436585 3.753204 2.503643 1.530557 6.051972 5.187088 4.375449 0.000000 1.473568 3.674813 4.972769 2.535365 3.670189 3.404847 4.714848 2.479505 1.548588 4.624297 5.646481 6.072735 5.137028 3.415365 0.000000 2.457120 2.290797 2.134382 3.672509 1.100626 4.794068 5.081211 2.132630 3.873171 3.909093 3.448254 2.604578 2.753659 2.969612 3.661294 0.000000 2.641182 4.027179 2.145728 5.024986 1.103586 6.065965 6.582352 2.185929 4.881675 5.560497 2.698314 2.691594 3.468030 4.626147 4.102646 1.808236 0.000000 4.711724 4.389529 7.527426 2.137298 6.367396 1.104344 2.228030 5.695600 2.822541 3.368289 8.658944 8.223969 7.271751 3.235305 3.764817 5.720839 6.947260 0.000000 3.838663 4.171590 6.845016 2.140792 5.506713 1.107958 2.221345 5.067832 2.997900 3.015123 7.970255 7.387466 6.944550 3.016375 3.292967 4.833614 5.855847 1.792138 0.000000 5.846451 4.114958 7.655578 2.915301 6.767684 2.190648 1.103000 6.561387 4.210259 2.190246 9.028894 7.995014 7.225981 2.977113 5.365940 5.851496 7.441200 2.397194 3.069394 0.000000 5.657137 4.570532 7.720095 3.302652 6.641769 2.214737 1.100985 6.617873 4.679563 2.224923 9.086426 7.890097 7.636847 3.355763 5.394153 5.685550 7.076960 2.819626 2.427931 1.782728 0.000000 2.117830 4.250807 3.008134 4.722411 2.224950 5.956482 6.902914 1.109633 3.860299 6.198038 3.009300 4.384616 3.573662 4.833783 2.957330 3.087988 2.528150 6.512779 5.898027 7.577669 7.622550 0.000000 2.127613 2.690406 2.823170 3.451966 2.179942 4.873331 5.655719 1.104638 2.718837 4.883106 3.509706 4.176446 2.658136 3.402298 2.605438 2.500728 3.097922 5.412131 5.124337 6.174024 6.524741 1.814411 0.000000 3.453421 3.882786 6.287725 2.104999 5.237473 2.749783 4.082666 4.098809 1.106954 4.422154 7.124803 7.371571 5.947679 3.334162 2.160838 4.979644 5.926715 2.525292 3.205645 4.313005 4.939828 4.678096 3.642655 0.000000 2.833809 2.576810 4.718738 2.082464 3.924048 3.437689 4.376890 2.879443 1.105045 4.076408 5.598713 5.858572 4.208510 2.621015 2.196351 3.730476 4.809126 3.669478 3.986019 4.661254 5.363377 3.593865 2.114862 1.780884 0.000000 5.419088 2.791353 6.051928 3.200753 5.468870 3.376679 2.236016 5.761151 4.543969 1.101769 7.545378 6.069237 5.629106 2.175155 5.530575 4.426277 6.174965 4.139821 4.059160 2.418564 2.845908 6.867320 5.414462 5.156993 4.637992 0.000000 4.512665 2.918822 5.606053 2.995764 4.709553 3.016166 2.219295 5.132746 4.337821 1.106848 7.047850 5.551712 5.644913 2.156649 4.858738 3.641720 5.154118 4.055714 3.206752 3.071220 2.445082 6.209887 5.131267 5.091651 4.703341 1.778582 0.000000 4.620209 5.608719 2.153347 7.023871 2.751050 8.251976 8.753062 3.533570 6.633370 7.605188 1.101004 2.705156 3.461962 6.539978 5.919375 3.706821 2.456194 9.053373 8.170645 9.495474 9.354649 3.266389 4.145013 7.624049 6.235799 8.022869 7.299465 0.000000 5.506388 5.613206 2.152322 7.392591 3.478462 8.757591 9.132069 4.158767 6.999047 7.879176 1.101029 2.726536 2.715575 6.756898 6.630535 4.266360 3.704393 9.502710 8.896531 9.711997 9.862103 4.016637 4.320661 7.961862 6.343414 8.085516 7.743669 1.803024 0.000000 4.210810 5.097727 2.155262 6.417643 2.767366 7.785027 8.433530 2.827588 5.756042 7.396009 1.099645 3.447590 2.759123 6.092483 5.201172 3.774106 3.048782 8.426910 7.864365 9.037601 9.195985 2.382558 3.081520 6.638614 5.164566 7.796906 7.351817 1.800683 1.797744 0.000000 4.807220 3.567394 2.149361 5.626149 2.722585 6.700257 6.541636 4.120953 6.007475 5.069771 3.438897 1.100233 2.652528 4.525636 6.005460 2.383654 3.109027 7.664791 6.863545 7.179425 7.081576 4.837690 4.276692 7.098024 5.633135 5.119902 4.688852 3.729744 3.699697 4.276251 0.000000 5.767475 4.951675 2.157547 7.051438 3.438853 8.255751 8.231564 4.739495 7.156400 6.783091 2.676980 1.100889 2.748322 6.057399 7.016217 3.642555 3.669206 9.161173 8.416641 8.830604 8.829082 5.116707 4.905609 8.227387 6.622841 6.807633 6.467870 2.982638 2.446608 3.698250 1.802672 0.000000 4.847748 4.813658 2.158246 6.526906 2.648360 7.573779 7.655257 4.143219 6.681141 6.310603 2.762282 1.100784 3.442950 5.671284 6.253638 2.866944 2.395218 8.550561 7.509967 8.434296 8.105817 4.528503 4.676797 7.781362 6.407730 6.579407 5.781786 2.516422 3.145216 3.750765 1.802936 1.803195 0.000000 4.046894 2.131130 2.154898 4.322373 2.621772 5.692374 5.791271 3.094724 4.373379 4.510407 3.442229 2.829599 1.101919 3.404728 4.777104 2.399517 3.658859 6.413656 6.155914 6.181637 6.651375 3.894086 2.572394 5.350358 3.649023 4.547721 4.699275 4.276504 3.765240 3.672431 2.558875 3.289469 3.775710 0.000000 4.228979 3.507147 2.161606 5.215691 2.912856 6.686190 7.110093 2.875807 4.741861 6.013770 2.631389 3.428095 1.099738 4.681210 4.883685 3.332206 3.855208 7.260797 7.090282 7.486225 8.022294 3.184861 2.280387 5.604801 3.856258 6.177000 6.248217 3.674423 2.873143 2.428689 3.712278 3.658936 4.279609 1.801617 0.000000 5.363496 3.948332 2.151287 6.118950 3.460881 7.504679 7.588641 4.119990 6.016163 6.249378 2.840146 2.584058 1.100890 5.220938 6.235685 3.642146 4.266549 8.216169 7.924313 7.960903 8.419765 4.557463 3.740475 6.962596 5.202606 6.182101 6.337246 3.799972 2.605703 3.268906 2.786138 2.394234 3.638298 1.821798 1.796179 0.000000 2.037951 4.358279 5.781049 2.809629 4.354068 3.190390 4.597544 3.355282 2.199908 4.761246 6.469914 6.744537 6.084409 3.833231 1.102317 4.248597 4.589872 3.518405 2.757935 5.336670 5.088439 3.783050 3.648499 2.532710 3.114718 5.775227 4.889664 6.606856 7.497411 6.086598 6.628533 7.750116 6.794950 5.674972 5.919311 7.179875 0.000000 2.135844 4.462420 5.313275 3.466209 4.153164 4.346083 5.713616 2.720893 2.179159 5.655484 5.725557 6.577849 5.435037 4.361655 1.110593 4.386250 4.561064 4.516936 4.270723 6.272353 6.426363 2.804377 2.781645 2.453487 2.530830 6.509300 5.942353 6.023162 6.689246 5.087076 6.654996 7.444778 6.774229 5.246432 4.970444 6.519222 1.796030 0.000000 C11H23N2O2(1+) 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 0 192.1298999999999 AuxInfo=1/0/N:11,12,13,7,10,6,9,5,15,8,14,4,3,2,1/E:(1,2,3)/CRV:11.3,13.4,14.1/rA:38OO1N4NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s1s5;s4;s7;s3;s3;s3;s2s4s10;s1s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0142673 0.3281398 0.2772805 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= 9316 NPrTT= 46137 LenC2= 8610 LenP2D= 28038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.61D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.504889949877 -691.461517452633 0.043372497244 -691.686723227286 -0.225205774653 -691.652741283305 0.033981943980 -691.764632374717 -0.111891091412 -691.786527644515 -0.021895269798 -691.786888104277 -0.000360459762 -691.787001110673 -0.000113006396 -691.787002734378 -0.000001623705 -691.786869653320 0.000133081058 -691.786870265129 -0.000000611809 -691.786870186718 0.000000078411 -691.786870326596 -0.000000139878 -691.786870332378 -0.000000005781 -691.786870333439 -0.000000001061 -691.786870333526 -0.000000000088 -691.786870333502 0.000000000024 -691.786870334 17 6.883540410626e+02 -3.830190198977e+03 1.332833352941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204077. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.46D+02 3.34D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 4.65D+01 1.79D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.19D-02 2.84D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.50D-05 2.29D-04. 47 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 6.42D-10 2.98D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 3.30D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.246 6.543 133.821 -4.746 2.764 107.367 235.279 23.749 214.566 -13.648 0.530 184.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447.300S 2017-04-27T04:55:11.000+02:00 -18.88544 -18.83991 -14.27201 -14.13862 -10.10133 -10.09039 -10.08797 -10.08238 -10.07805 -10.07377 -10.06025 -10.04726 -10.03799 -10.00442 -10.00204 -1.07181 -1.05556 -1.04759 -0.97058 -0.84828 -0.83237 -0.82439 -0.81578 -0.77748 -0.75348 -0.74156 -0.69336 -0.67256 -0.65124 -0.61663 -0.61340 -0.60123 -0.59236 -0.56961 -0.55824 -0.54644 -0.53695 -0.53177 -0.52341 -0.52180 -0.50426 -0.50277 -0.50126 -0.49743 -0.49527 -0.48456 -0.47239 -0.46802 -0.46537 -0.45711 -0.43941 -0.43696 -0.43077 -0.41480 -0.38835 -0.38441 -0.33578 -0.31469 -0.30767 -0.13171 -0.12515 -0.07952 -0.07143 -0.06868 -0.06531 -0.04621 -0.03719 -0.03084 -0.02341 -0.02176 -0.01084 -0.00519 -0.00399 0.00359 0.00550 0.00881 0.01045 0.02219 0.02523 0.03062 0.03731 0.04219 0.04333 0.04976 0.05721 0.06657 0.06742 0.07800 0.07854 0.08586 0.09715 0.11028 0.11385 0.11922 0.12215 0.12713 0.14029 0.14853 0.15037 0.15235 0.16084 0.16481 0.17276 0.18362 0.18554 0.18921 0.19171 0.20026 0.20977 0.21231 0.21894 0.22194 0.23075 0.24111 0.25153 0.25788 0.26632 0.27619 0.28624 0.29382 0.31308 0.31481 0.33305 0.33808 0.34135 0.35650 0.37410 0.42236 0.43816 0.44927 0.46600 0.49740 0.54532 0.56569 0.57789 0.61637 0.62345 0.68520 0.69215 0.70995 0.74032 0.74701 0.77210 0.77856 0.78042 0.79599 0.81542 0.83475 0.84301 0.85294 0.86477 0.86904 0.88107 0.90840 0.91994 0.92215 0.93394 0.94940 0.96716 0.97131 0.98625 1.00097 1.00437 1.01208 1.03010 1.04488 1.07183 1.08529 1.10383 1.10921 1.12523 1.15895 1.20582 1.23484 1.24838 1.25923 1.30981 1.36169 1.47155 1.61984 1.64696 22.29423 22.33087 22.36723 22.41893 22.42354 22.42821 22.44963 22.48947 22.49703 22.51551 22.56277 31.29970 31.39061 41.40920 41.48238 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.259997 -0.351260 -0.102893 -0.120774 -0.366373 -0.364469 -0.436885 -0.280259 -0.388472 -0.523871 -0.552731 -0.549255 -0.600788 0.252023 -0.288375 0.313991 0.273501 0.244777 0.240899 0.250696 0.248007 0.224016 0.232656 0.244008 0.237066 0.266677 0.248289 0.265748 0.262758 0.267283 0.283530 0.259169 0.264177 0.349262 0.249388 0.249670 0.246001 0.212812 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.259997 -0.351260 -0.102893 -0.120774 0.221119 0.121207 0.061818 0.176413 0.092602 -0.008904 0.243057 0.257621 0.247532 0.252023 0.170437 1.00000 -2.61590630e+00 2.40956605e-02 1.96915826e-02 1.61245761e+02 6.54278150e+00 1.33820532e+02 -4.74584447e+00 2.76411564e+00 1.07367356e+02 -14.6744 -3.3525 -0.0006 -0.0002 0.0005 8.6800 33.6837 38.5615 74.9899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4693 37.8795 74.9827 85.9537 93.2604 127.5015 145.4122 163.6183 175.3177 184.5290 211.4961 251.6222 263.4624 269.1601 296.6639 312.7596 335.1749 347.7641 391.6249 435.4641 443.5229 472.8080 502.2269 516.7843 567.9838 604.6619 638.2701 723.4856 730.7705 791.8217 819.7231 844.6676 888.5436 893.2301 908.4993 918.7799 927.2937 938.7633 954.5352 1011.5786 1046.4791 1051.5546 1054.7156 1062.6130 1076.2505 1079.2154 1098.4431 1125.7270 1140.6575 1159.7854 1188.4445 1193.7661 1202.2175 1218.3920 1222.9462 1246.8336 1258.4721 1260.7258 1281.4543 1287.0502 1302.3829 1318.0300 1325.8156 1347.9891 1360.6387 1365.1208 1403.3702 1417.4933 1425.9512 1434.2301 1439.3222 1446.4124 1452.8160 1454.9262 1457.4049 1466.4598 1469.5615 1474.6254 1476.8141 1480.0553 1486.1901 1489.8234 1497.0333 1507.0781 1608.5512 2965.0016 2971.6626 2982.5332 3003.9905 3008.1313 3011.5833 3023.6240 3026.4902 3035.4201 3035.9443 3052.4088 3054.5405 3060.4171 3088.9130 3090.6048 3110.7699 3122.8858 3132.4004 3138.5568 3141.3185 3144.2842 3146.9931 3149.4304 3.0080 4.2437 3.6666 3.2653 3.4872 2.2234 1.8633 3.3372 2.7127 3.0622 1.1414 2.5225 1.2954 1.0946 3.3320 2.8541 2.5828 2.3220 2.5025 2.3569 2.6591 2.7523 2.7946 2.9066 3.3022 2.7723 4.1768 2.6752 3.9584 1.6728 1.8626 1.9216 2.8895 1.6678 2.3620 2.9439 2.7053 2.6693 2.6096 2.1631 3.2354 2.4586 1.2973 1.5860 1.9619 2.0027 2.3391 1.6106 1.4711 1.3031 1.6985 1.4817 1.3809 1.2333 1.7564 1.1858 1.8822 1.4388 1.3489 2.0466 1.4378 1.2454 1.4256 1.2654 1.2432 1.2531 1.2727 2.4648 1.1557 1.1422 1.0845 1.1014 1.1007 1.0484 1.1066 1.0583 1.1139 1.0564 1.0803 1.0970 1.0559 1.0692 1.1202 1.0555 7.4313 1.0624 1.0664 1.0630 1.0611 1.0661 1.0332 1.0322 1.0332 1.0683 1.0629 1.0942 1.0965 1.1012 1.0965 1.0978 1.1046 1.1076 1.1070 1.1052 1.1051 1.1050 1.1049 1.1053 0.0020 0.0036 0.0121 0.0142 0.0179 0.0213 0.0232 0.0526 0.0491 0.0614 0.0301 0.0941 0.0530 0.0467 0.1728 0.1645 0.1710 0.1655 0.2261 0.2633 0.3082 0.3625 0.4153 0.4574 0.6277 0.5972 1.0025 0.8250 1.2455 0.6179 0.7374 0.8077 1.3441 0.7840 1.1486 1.4642 1.3705 1.3860 1.4009 1.3041 2.0876 1.6018 0.8503 1.0551 1.3389 1.3743 1.6629 1.2025 1.1277 1.0327 1.4135 1.2441 1.1759 1.0787 1.5477 1.0861 1.7563 1.3473 1.3051 1.9974 1.4369 1.2747 1.4765 1.3547 1.3561 1.3758 1.4768 2.9179 1.3845 1.3844 1.3238 1.3576 1.3689 1.3076 1.3849 1.3409 1.4173 1.3535 1.3882 1.4158 1.3741 1.3982 1.4791 1.4124 11.3288 5.5029 5.5482 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