Gaussian 09 GINC-KIMIK2029 CBGUSER 000216316 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,9,7,8,5,6,12,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1NNC3C3C3C3C3CC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3;s7s8;s3;s1s2s11;s5;s6;s7;s8;s9;s9;s9;s10;s2;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17148.inp" -scrdir="/scratch/" chk=000216316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216316 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 12 21 9 11 24 5 6 7 13 8 14 10 15 10 16 17 18 19 20 12 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.2174 1.4475 1.4003 1.018 1.4992 1.4803 1.0315 1.4107 1.4159 1.4122 1.4931 1.4065 1.4968 1.3983 1.4964 1.4018 1.4968 1.5352 1.5356 1.1219 1.0891 1.5359 1.1099 1.1188 1.0979 1.1077 1.0949 1.0988 1.0988 1.098 1.0991 1.1004 1.0973 1.0996 1.0988 1.0978 1.0944 1.0958 1.0981 1.0935 1.0942 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 12 9 9 11 2 2 5 4 4 7 4 4 8 5 5 10 6 6 10 3 3 3 17 17 18 7 7 8 3 3 3 12 12 22 1 1 2 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 21 21 11 24 24 5 6 6 7 13 13 8 14 14 10 15 15 10 16 16 17 18 19 18 19 19 8 20 20 12 22 23 22 23 23 2 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 124.2591 114.7624 120.4271 114.4223 110.3581 109.1747 120.2035 117.782 121.9764 118.2978 120.4578 121.2411 118.5666 120.3838 121.0494 119.879 121.1743 118.9467 119.6771 121.3962 118.9261 107.0495 113.9524 107.0442 110.7574 108.8796 108.9904 121.5631 119.2784 119.1579 113.2288 110.0535 106.821 112.2576 107.9776 106.0756 123.0552 122.5407 114.3722 111.9077 109.7379 113.5378 106.9554 106.9333 107.4555 112.2976 112.026 111.1427 105.6984 107.0496 108.3218 111.4148 110.908 112.6394 107.568 107.0722 106.9689 111.1684 111.3483 112.4914 107.7337 106.8743 106.9551 111.0238 112.0612 111.0195 107.5317 107.7025 107.294 112.0572 111.5575 111.6923 107.4078 106.704 107.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 21 21 4 4 21 21 11 11 11 24 24 24 9 9 9 24 24 24 2 2 6 6 2 2 5 5 4 4 13 13 4 4 4 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 5 10 10 10 6 6 16 16 6 6 6 10 10 10 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 22 22 23 23 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 5 6 5 6 1 11 1 11 17 18 19 17 18 19 12 22 23 12 22 23 7 13 7 13 8 14 8 14 10 15 10 15 25 26 27 25 26 27 10 16 10 16 28 29 30 28 29 30 8 20 8 20 31 32 33 31 32 33 7 20 7 20 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 2 1 2 1 2 -61.8317 120.3699 126.6838 -51.1147 3.5535 -178.4585 174.5823 -7.4297 -176.9805 60.2083 -60.3637 59.4287 -63.3824 176.0456 -84.2903 42.2548 156.9826 39.9332 166.4782 -78.7939 -178.4836 2.1672 -0.7799 179.8709 176.6917 -3.1584 -1.0653 179.0846 1.8642 -178.1872 -178.792 1.1567 -44.3435 74.2269 -165.5145 136.3268 -105.1028 15.1557 1.8248 -178.4474 -178.3262 1.4016 -157.3093 -38.5347 82.7995 22.8444 141.619 -97.0468 -1.1285 179.144 178.9217 -0.8058 -59.8672 59.928 179.785 120.0818 -120.1229 -0.2659 -0.7624 178.9654 179.5031 -0.7691 -63.4346 56.7012 176.7482 116.2952 -123.569 -3.522 169.8341 -69.9028 50.0544 -65.3912 54.8719 174.8291 54.4369 174.7 -65.3428 -72.8934 166.6323 46.7726 166.345 45.8707 -73.9891 46.5833 -73.8911 166.2492 -22.6868 159.3135 -148.056 33.9444 95.3697 -82.6299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10938 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.88D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00191 0.00228 0.00317 0.00430 0.00515 0.00808 0.00828 0.00936 0.01262 0.01456 0.01469 0.01517 0.01524 0.01629 0.01731 0.01870 0.01968 0.02053 0.02088 0.02095 0.02718 0.03833 0.04022 0.04640 0.05210 0.05461 0.05503 0.05545 0.05597 0.06027 0.06387 0.07078 0.07095 0.07137 0.07153 0.07182 0.07215 0.07228 0.07429 0.10062 0.12104 0.13817 0.14590 0.15896 0.15929 0.15956 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16012 0.16027 0.16057 0.16072 0.16298 0.16576 0.17858 0.18588 0.22454 0.22954 0.23519 0.24386 0.24612 0.24981 0.24997 0.25022 0.25060 0.25095 0.25211 0.26720 0.28841 0.29209 0.29367 0.31364 0.31622 0.32519 0.32695 0.32734 0.32767 0.33024 0.33313 0.33625 0.33695 0.33725 0.33750 0.33772 0.33807 0.33833 0.33851 0.33898 0.33939 0.33961 0.34042 0.34102 0.34242 0.34312 0.34356 0.34587 0.34926 0.35199 0.35999 0.38429 0.40633 0.40939 0.42406 0.42883 0.44428 0.44546 0.44852 0.45397 0.47912 0.50251 0.81959 RFO step: Lambda=-1.01186370D-07. 1 2 3 0.00204386 0.00000371 0.00000000 0.00000351 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.39175 2.72752 2.63227 1.93420 2.81437 2.76989 1.94904 2.68989 2.69613 2.69346 2.86343 2.68664 2.87397 2.67167 2.87247 2.67488 2.87422 2.91537 2.93860 2.09887 2.07369 2.93747 2.09401 2.09877 2.08762 2.09011 2.08307 2.08086 2.08924 2.09781 2.09268 2.08974 2.08483 2.09251 2.09066 2.08472 2.08782 2.09305 2.08535 2.09053 2.09126 2.08850 2.20688 2.03490 2.03070 2.04713 1.94429 1.92432 2.09452 2.04758 2.14075 2.05911 2.11180 2.11223 2.07066 2.09107 2.12139 2.08169 2.11658 2.08485 2.07120 2.12649 2.08532 1.88532 2.01194 1.85583 1.93426 1.88544 1.88594 2.14215 2.07049 2.07054 1.99865 1.90391 1.90326 1.93938 1.85254 1.86024 2.16458 2.11568 2.00180 1.93799 1.93135 1.94871 1.86007 1.88845 1.89430 1.94748 1.93848 1.95800 1.88020 1.86253 1.87286 1.95287 1.94917 1.93423 1.86527 1.87644 1.88215 1.95260 1.95586 1.93158 1.86807 1.87354 1.87814 1.93684 1.93028 1.92516 1.87944 1.90172 1.88906 1.94987 1.92696 1.93216 1.87968 1.87716 1.89600 -1.03014 2.13831 2.27471 -0.84002 0.01057 3.10184 2.98925 -0.20267 -3.06197 1.04750 -1.04175 0.98089 -1.19283 3.00111 -1.49914 0.68648 2.71175 0.75069 2.93631 -1.32160 3.13504 -0.01616 -0.03489 3.09709 3.11774 -0.03583 0.00377 3.13339 0.03714 -3.11717 -3.09484 0.03403 -0.58486 1.47709 -2.69404 2.54682 -1.67440 0.43764 0.02449 -3.13761 -3.10491 0.01618 -2.84484 -0.74666 1.34932 0.28442 2.38260 -1.80461 -0.00967 3.12997 -3.13878 0.00087 -1.11720 0.97296 3.07185 2.01165 -2.18138 -0.08248 -0.02195 3.12159 3.13965 0.00001 -1.10226 0.99596 3.09244 2.01866 -2.16630 -0.06982 3.06077 -1.13770 0.95149 -1.00294 1.08177 -3.11223 1.06001 -3.13846 -1.04927 -1.03414 -3.12545 1.05751 3.10111 1.00979 -1.09043 1.03845 -1.05286 3.13010 -0.50353 2.68683 -2.67039 0.51997 1.59714 -1.49568 -0.00004 0.00003 0.00000 -0.00001 -0.00007 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00006 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 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-0.00330 -0.00337 -0.00320 -0.00342 0.00018 0.00018 -0.00007 -0.00006 0.00192 0.00200 0.00191 0.00216 0.00224 0.00216 0.00021 0.00021 0.00017 0.00016 0.00148 0.00153 0.00148 0.00153 0.00158 0.00153 -0.00040 -0.00036 -0.00027 -0.00056 -0.00053 -0.00043 -0.00043 -0.00039 -0.00030 0.00054 0.00069 0.00062 0.00070 0.00085 0.00078 0.00062 0.00076 0.00070 0.00101 0.00085 0.00128 0.00112 0.00136 0.00121 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00012 0.00005 0.00006 -0.00003 -0.00005 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00007 -0.00003 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00008 0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00022 -0.00023 0.00003 -0.00003 0.00012 -0.00008 0.00001 -0.00024 0.00024 0.00002 -0.00009 0.00007 -0.00004 0.00010 -0.00006 0.00011 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00002 -0.00002 -0.00001 -0.00012 0.00012 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00002 -0.00003 -0.00005 0.00001 0.00007 0.00008 -0.00005 0.00005 0.00003 0.00000 -0.00011 0.00004 -0.00004 0.00000 -0.00005 0.00003 0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 -0.00005 0.00009 -0.00001 0.00006 -0.00011 -0.00001 0.00007 0.00005 0.00004 -0.00005 -0.00010 0.00053 -0.00002 0.00114 0.00059 0.00048 0.00055 -0.00013 -0.00006 0.00059 0.00053 0.00066 0.00063 0.00057 0.00071 0.00009 0.00010 0.00017 0.00008 0.00009 0.00015 -0.00056 -0.00033 0.00001 0.00024 0.00062 0.00055 0.00006 -0.00001 -0.00005 0.00000 -0.00028 -0.00023 -0.00055 -0.00062 -0.00053 -0.00032 -0.00038 -0.00029 -0.00009 0.00004 -0.00001 0.00011 -0.00260 -0.00254 -0.00269 -0.00268 -0.00262 -0.00276 0.00002 0.00004 -0.00003 -0.00001 0.00058 0.00053 0.00052 0.00063 0.00057 0.00057 0.00005 0.00003 -0.00007 -0.00009 0.00077 0.00083 0.00077 0.00090 0.00096 0.00090 0.00077 0.00074 0.00063 0.00082 0.00079 0.00068 0.00071 0.00068 0.00057 -0.00015 -0.00024 -0.00018 -0.00027 -0.00036 -0.00031 -0.00023 -0.00032 -0.00027 0.00018 0.00011 0.00011 0.00004 0.00009 0.00002 0.00004 0.00007 -0.00010 0.00002 0.00011 0.00003 0.00007 0.00000 -0.00007 -0.00004 -0.00005 -0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00006 0.00002 -0.00003 -0.00006 0.00009 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00007 -0.00006 0.00002 -0.00034 -0.00026 -0.00017 0.00016 -0.00025 0.00010 -0.00006 -0.00012 0.00018 -0.00002 -0.00039 0.00041 -0.00003 0.00008 -0.00005 -0.00006 0.00018 -0.00012 0.00001 -0.00012 0.00006 0.00005 0.00002 -0.00001 0.00008 -0.00003 -0.00005 -0.00030 0.00014 0.00025 -0.00018 0.00018 -0.00006 -0.00004 -0.00003 0.00008 -0.00006 -0.00018 0.00014 0.00001 0.00003 0.00006 0.00016 -0.00015 0.00002 0.00018 0.00001 -0.00021 0.00007 -0.00005 -0.00004 0.00000 0.00004 -0.00003 0.00003 0.00000 -0.00008 0.00007 0.00002 -0.00005 0.00002 -0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00005 0.00004 -0.00005 0.00003 -0.00003 -0.00039 -0.00073 0.00040 0.00007 0.00046 0.00070 -0.00034 -0.00010 -0.00059 -0.00058 -0.00053 0.00022 0.00023 0.00028 -0.00105 -0.00141 -0.00127 -0.00190 -0.00225 -0.00211 -0.00015 0.00027 0.00020 0.00062 0.00060 0.00042 0.00025 0.00007 -0.00042 -0.00013 -0.00084 -0.00055 -0.00286 -0.00299 -0.00295 -0.00242 -0.00256 -0.00252 -0.00048 -0.00030 -0.00029 -0.00011 -0.00585 -0.00563 -0.00599 -0.00605 -0.00582 -0.00618 0.00019 0.00022 -0.00009 -0.00007 0.00250 0.00252 0.00243 0.00280 0.00282 0.00272 0.00027 0.00024 0.00009 0.00007 0.00224 0.00237 0.00225 0.00242 0.00254 0.00243 0.00037 0.00038 0.00036 0.00026 0.00027 0.00025 0.00029 0.00029 0.00028 0.00039 0.00045 0.00044 0.00043 0.00049 0.00047 0.00038 0.00044 0.00043 0.00119 0.00096 0.00139 0.00116 0.00145 0.00122 2.39179 2.72759 2.63217 1.93422 2.81449 2.76992 1.94912 2.68989 2.69606 2.69342 2.86339 2.68660 2.87395 2.67166 2.87244 2.67491 2.87423 2.91539 2.93857 2.09884 2.07369 2.93746 2.09402 2.09877 2.08767 2.09013 2.08304 2.08081 2.08933 2.09781 2.09264 2.08977 2.08483 2.09246 2.09069 2.08472 2.08783 2.09305 2.08534 2.09056 2.09127 2.08850 2.20681 2.03485 2.03072 2.04679 1.94403 1.92415 2.09468 2.04733 2.14085 2.05905 2.11169 2.11241 2.07064 2.09067 2.12180 2.08166 2.11666 2.08480 2.07114 2.12667 2.08520 1.88533 2.01182 1.85589 1.93432 1.88546 1.88593 2.14223 2.07046 2.07049 1.99835 1.90405 1.90351 1.93920 1.85272 1.86018 2.16454 2.11566 2.00188 1.93793 1.93117 1.94884 1.86008 1.88848 1.89436 1.94764 1.93833 1.95803 1.88038 1.86254 1.87265 1.95294 1.94912 1.93419 1.86527 1.87648 1.88212 1.95264 1.95586 1.93150 1.86814 1.87356 1.87809 1.93686 1.93023 1.92515 1.87946 1.90172 1.88908 1.94984 1.92700 1.93220 1.87962 1.87719 1.89596 -1.03053 2.13758 2.27512 -0.83995 0.01103 3.10255 2.98891 -0.20276 -3.06256 1.04692 -1.04228 0.98111 -1.19259 3.00139 -1.50020 0.68507 2.71049 0.74879 2.93406 -1.32371 3.13490 -0.01589 -0.03469 3.09771 3.11834 -0.03541 0.00402 3.13346 0.03672 -3.11730 -3.09568 0.03349 -0.58772 1.47410 -2.69699 2.54440 -1.67697 0.43513 0.02401 -3.13792 -3.10520 0.01606 -2.85070 -0.75229 1.34333 0.27837 2.37678 -1.81079 -0.00948 3.13019 -3.13887 0.00080 -1.11470 0.97548 3.07428 2.01444 -2.17856 -0.07976 -0.02168 3.12184 3.13975 0.00008 -1.10002 0.99832 3.09469 2.02108 -2.16376 -0.06739 3.06115 -1.13732 0.95185 -1.00268 1.08204 -3.11198 1.06030 -3.13816 -1.04900 -1.03375 -3.12500 1.05795 3.10153 1.01028 -1.08996 1.03884 -1.05242 3.13053 -0.50233 2.68780 -2.66900 0.52112 1.59860 -1.49446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.009939 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.559093e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 12 21 9 11 24 5 6 7 13 8 14 10 15 10 16 17 18 19 20 12 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.2657 1.4433 1.3929 1.0235 1.4893 1.4658 1.0314 1.4234 1.4267 1.4253 1.5153 1.4217 1.5208 1.4138 1.52 1.4155 1.521 1.5427 1.555 1.1107 1.0973 1.5544 1.1081 1.1106 1.1047 1.106 1.1023 1.1011 1.1056 1.1101 1.1074 1.1058 1.1032 1.1073 1.1063 1.1032 1.1048 1.1076 1.1035 1.1063 1.1066 1.1052 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 12 9 9 11 2 2 5 4 4 7 4 4 8 5 5 10 6 6 10 3 3 3 17 17 18 7 7 8 3 3 3 12 12 22 1 1 2 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 21 21 11 24 24 5 6 6 7 13 13 8 14 14 10 15 15 10 16 16 17 18 19 18 19 19 8 20 20 12 22 23 22 23 23 2 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 126.4451 116.5913 116.3504 117.292 111.3997 110.2553 120.0074 117.318 122.6557 117.9783 120.9974 121.022 118.6401 119.8093 121.5469 119.2719 121.2711 119.453 118.6711 121.8387 119.4799 108.0212 115.2757 106.331 110.825 108.0277 108.0566 122.7361 118.6305 118.6333 114.514 109.0862 109.0488 111.1186 106.1428 106.5841 124.0215 121.2197 114.6949 111.0388 110.6581 111.6526 106.574 108.2 108.5356 111.5823 111.0667 112.1852 107.7275 106.7154 107.3072 111.8912 111.6792 110.823 106.8718 107.5119 107.8392 111.876 112.0624 110.6713 107.0323 107.3461 107.6094 110.9725 110.5971 110.3035 107.6842 108.9605 108.2353 111.7195 110.4065 110.7049 107.6975 107.5535 108.6326 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 21 21 4 4 21 21 11 11 11 24 24 24 9 9 9 24 24 24 2 2 6 6 2 2 5 5 4 4 13 13 4 4 4 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 5 10 10 10 6 6 16 16 6 6 6 10 10 10 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 22 22 23 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 4 4 4 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 5 6 5 6 1 11 1 11 17 18 19 17 18 19 12 22 23 12 22 23 7 13 7 13 8 14 8 14 10 15 10 15 25 26 27 25 26 27 10 16 10 16 28 29 30 28 29 30 8 20 8 20 31 32 33 31 32 33 7 20 7 20 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 2 1 2 1 -59.0226 122.5162 130.3316 -48.1297 0.6056 177.7226 171.2712 -11.6119 -175.438 60.0172 -59.6878 56.2007 -68.344 171.9509 -85.8946 39.3324 155.372 43.0114 168.2383 -75.722 179.6248 -0.9259 -1.999 177.4502 178.6334 -2.0528 0.2161 179.5299 2.128 -178.6009 -177.3211 1.95 -33.5103 84.6313 -154.3573 145.9222 -95.9363 25.0751 1.403 -179.7719 -177.8983 0.9268 -162.9975 -42.7806 77.3103 16.2958 136.5127 -103.3964 -0.5541 179.3341 -179.8386 0.0496 -64.011 55.7464 176.0042 115.2588 -124.9838 -4.726 -1.2576 178.8541 179.8889 0.0007 -63.155 57.0641 177.1837 115.6608 -124.1201 -4.0005 175.3694 -65.1852 54.5162 -57.4645 61.9809 -178.3177 60.7343 -179.8203 -60.1189 -59.2517 -179.075 60.5909 177.6803 57.8569 -62.4772 59.499 -60.3243 179.3415 -28.8499 153.9442 -153.0021 29.792 91.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.750716 8.122538 9.322067 3.529239 6.113130 7.644297 7.034359 7.450875 4.008044 3.027187 2.527672 6.925524 6.691325 7.001978 1.777653 0.000000 6.263079 5.919393 9.031522 4.612873 3.476698 4.861613 2.172546 4.031579 9.740825 2.616701 8.049001 6.579470 4.084501 6.358662 1.103243 4.974224 10.923931 9.026542 10.253598 2.324800 6.625608 8.490840 8.138293 8.762301 5.062186 4.492457 3.680935 6.688362 6.912690 6.914079 1.782896 1.785363 0.000000 6.432675 5.289443 8.280745 4.262266 4.931059 2.931756 4.503985 2.189643 8.138576 3.254006 7.443994 6.237746 6.428730 3.039123 5.728988 1.107309 9.442465 6.917810 8.299033 3.445144 5.487020 7.278138 8.150828 8.467102 6.906526 6.776394 7.012810 2.310943 3.751534 3.789493 6.502975 6.312372 5.643805 0.000000 6.913742 5.237677 8.594204 4.237707 4.930378 2.894965 4.542988 2.191212 8.598138 3.304589 7.528770 6.449886 6.412113 2.972927 5.789692 1.106329 10.032819 7.599655 8.590775 3.527011 5.192312 7.217209 8.084098 8.910649 6.723090 7.020339 6.896811 2.453953 4.008936 3.214038 6.303454 6.600155 5.749557 1.779820 0.000000 7.152277 5.897917 9.287437 4.620629 4.872599 3.477370 4.029036 2.171403 9.379167 2.615838 8.286851 6.982351 6.359336 4.107353 4.970699 1.103184 10.735134 8.282008 9.562259 2.324201 6.135608 8.192179 8.813144 9.417050 6.938546 6.875787 6.678460 3.655825 5.010364 4.640181 5.636863 5.749739 4.643960 1.780885 1.783098 0.000000 5.557109 6.497731 3.425995 7.614935 8.512746 8.040758 9.684999 9.292733 2.195644 10.009964 4.685210 5.474686 8.485422 7.418411 10.792910 10.065284 1.104829 2.787322 2.514275 11.001899 6.558819 4.761627 5.471754 3.689584 8.123206 7.968283 9.539183 7.948899 6.324830 7.725563 11.289904 10.523955 11.614228 9.644435 10.305645 11.058480 0.000000 4.513076 6.003514 2.752325 7.053084 7.695713 7.719473 8.870135 8.909562 2.192964 9.393320 4.158090 4.755011 7.452285 7.434460 9.800616 9.873552 1.107596 2.819228 3.092108 10.372849 6.306670 4.646942 4.815868 2.507887 7.169630 6.776871 8.443563 8.076705 6.389171 7.860747 10.282613 9.390172 10.660751 9.535751 10.259834 10.786153 1.786300 0.000000 5.290517 6.298829 2.658976 7.567541 8.315543 8.264290 9.614598 9.582954 2.186163 10.156648 4.039416 5.145692 7.997157 7.828492 10.613001 10.554931 1.103519 3.511957 2.499515 11.200625 6.349396 4.277619 4.512152 2.909167 7.477637 7.488091 8.981119 8.554734 6.806294 8.012553 10.956522 10.310381 11.541614 10.308575 10.777035 11.536654 1.797409 1.791495 0.000000 3.133354 3.218983 2.866409 4.081163 5.204742 4.272252 6.251329 5.522144 2.217023 6.359831 2.873599 2.737884 5.660164 3.666661 7.553733 6.289266 3.523007 1.106261 2.529760 7.352542 3.347873 2.786179 3.981205 3.291392 5.469158 5.428992 6.760767 4.262404 2.581528 4.141790 8.112623 7.527919 8.280679 5.960941 6.535832 7.297064 3.802507 3.843960 4.372840 0.000000 4.489182 4.989701 3.510353 5.834821 6.904613 5.931866 7.898442 7.090262 2.200654 7.956824 4.135351 4.328264 7.290136 5.182852 9.152756 7.685728 2.785784 1.106645 2.515616 8.891914 5.078625 4.044023 5.209968 3.864792 7.111525 6.912987 8.387103 5.551877 4.080468 5.651882 9.772522 9.030505 9.842298 7.173888 7.938153 8.681218 2.565305 3.158289 3.794630 1.786839 0.000000 3.044453 4.262797 2.860099 5.003777 5.797404 5.403932 6.799024 6.492954 2.203367 7.081944 3.505641 3.317495 6.002250 5.123449 7.888513 7.343971 2.826941 1.105184 3.100214 8.016272 4.692807 3.885960 4.505586 2.763410 5.954622 5.445953 7.065031 5.647941 4.095096 5.764262 8.525348 7.613005 8.622757 6.935096 7.794052 8.242731 3.164566 2.645083 3.840390 1.784018 1.796557 0.000000 0.7255028 0.2089100 0.1760698 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10882 LenP2D= 34408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.222352398408 -769.241774525034 -0.019422126626 -769.526425643279 -0.284651118245 -768.640609312577 0.885816330702 -769.614062414252 -0.973453101676 -769.696245774969 -0.082183360717 -769.698530588127 -0.002284813158 -769.698668301035 -0.000137712908 -769.698724080705 -0.000055779670 -769.698726665748 -0.000002585043 -769.698752085114 -0.000025419366 -769.698752454018 -0.000000368904 -769.698752364402 0.000000089617 -769.698752574115 -0.000000209713 -769.698752589576 -0.000000015462 -769.698752589866 -0.000000000290 -769.698752589877 -0.000000000011 -769.698752589878 -0.000000000001 -769.698752590 18 7.664143616081e+02 -4.498641909940e+03 1.608561878145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79655053e-01 -7.78377591e-01 6.66339703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008214031 0.026822654 -0.061906983 -0.005974395 0.000909289 -0.008058529 -0.004097305 -0.009886660 0.007523225 0.004991832 -0.000103636 0.004687356 0.000267444 0.000465178 0.000317710 0.002049238 0.003796354 -0.000184257 -0.002423162 0.001152713 -0.002715152 -0.006077462 -0.001178519 -0.002376843 0.003975688 0.007160106 0.004974447 -0.000077150 -0.001389354 0.000074155 0.011007508 0.010899954 0.007736453 -0.014999022 -0.028652782 0.061737469 0.006502784 0.011067376 -0.002720913 0.005150078 -0.008869240 -0.001259782 -0.003202267 0.008608882 -0.004064666 -0.003217556 -0.008793700 -0.001210312 0.004026418 -0.001468946 0.004824037 -0.002395091 -0.001913025 -0.006188776 0.000025268 0.005560124 -0.005271043 -0.004243615 -0.000469571 -0.002303796 0.006360575 -0.001265532 0.003766284 0.000607582 0.000843695 -0.002772940 -0.003006460 -0.004072959 -0.002645808 0.000591827 0.000731673 -0.001033824 0.003206248 -0.000888701 0.004689320 -0.000437138 0.000740776 0.001573633 -0.004483247 0.001641339 -0.001093935 -0.002853640 -0.001614689 -0.000269190 0.004172435 0.002657906 0.001692273 0.000503938 -0.003025836 0.007363606 -0.001261895 0.004770025 0.002169688 0.001631681 0.003903994 -0.001958938 -0.002840061 -0.003308987 -0.001121225 0.002147824 -0.004956783 -0.001876611 -0.000164402 -0.004282075 0.003563650 -0.002716200 0.002455869 -0.001824713 0.002924988 -0.006441621 -0.002321987 -0.002847734 0.003512577 -0.006466491 0.000543764 0.001993102 0.004042822 -0.007158049 -0.003531236 0.003649385 0.004788807 -0.007078342 -0.001438416 0.000785894 0.003498610 -0.001300382 0.061906983 0.009605848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.708988430462 -769.709006893580 -0.000018463118 -769.709006865054 0.000000028526 -769.709006920663 -0.000000055609 -769.709006927596 -0.000000006933 -769.709006929301 -0.000000001705 -769.709006929413 -0.000000000112 -769.709006929456 -0.000000000043 -769.709006929 8 7.656922109362e+02 -4.466210647968e+03 1.592752656344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733452 -14.034413 -13.971935 -9.997110 -9.938329 -9.931433 -9.923596 -9.910776 -9.908087 -9.907632 -9.905885 -9.897315 -9.892058 -9.891183 -9.886695 -9.877740 -9.875551 -9.874020 -0.945956 -0.854458 -0.817548 -0.775200 -0.721242 -0.700267 -0.686452 -0.657558 -0.642442 -0.627023 -0.607849 -0.597257 -0.575471 -0.552787 -0.524142 -0.518119 -0.491109 -0.465755 -0.441570 -0.434179 -0.417559 -0.411139 -0.405762 -0.387848 -0.381660 -0.372766 -0.366016 -0.365555 -0.359566 -0.354193 -0.352583 -0.347640 -0.346091 -0.344002 -0.337025 -0.336410 -0.328149 -0.324452 -0.322845 -0.304301 -0.296265 -0.291484 -0.288737 -0.285410 -0.282729 -0.240395 -0.206317 -0.199067 -0.197237 -0.162693 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85917 0.97112 0.86843 1.28465 1.04848 1.04720 0.43188 0.36189 0.24885 1.15916 0.83109 0.81856 0.76291 0.97760 1.12029 1.01557 0.14448 0.40486 0.24702 1.15935 0.83103 0.83519 0.72955 1.00136 0.96232 1.08584 0.22771 0.17043 0.27134 1.17435 0.81387 0.75372 0.38033 0.80004 0.94484 0.83060 0.01668 -0.06948 0.15527 1.17438 0.81381 0.75299 0.43344 0.87333 0.89598 0.81160 0.02041 -0.07650 0.12981 1.17436 0.81387 0.74847 0.43877 0.88653 0.88710 0.81513 -0.01629 -0.07867 0.18374 1.17439 0.81393 0.75408 0.40584 0.87314 0.90622 0.80051 -0.13879 -0.07866 0.09164 1.17439 0.81394 0.75322 0.40699 0.87614 0.90016 0.80519 -0.15356 -0.07344 0.10461 1.17442 0.81421 0.73586 0.52285 0.85679 0.80524 0.90333 0.02771 0.06303 0.15863 1.17438 0.81394 0.74999 0.56217 0.89131 0.91353 0.81325 0.25956 0.27632 0.26387 1.17429 0.81417 0.72851 0.66807 0.81688 0.94905 0.88402 0.09978 0.26069 0.15800 1.17460 0.81401 0.79269 0.27642 0.86126 0.74600 0.85481 0.10454 0.12854 0.05510 1.17417 0.81427 0.72041 0.74103 0.93271 0.87662 0.93017 0.21623 0.17880 0.24512 1.17418 0.81427 0.71879 0.74340 0.92028 0.90087 0.91197 0.23278 0.20324 0.24192 1.17419 0.81429 0.72224 0.73581 0.91308 0.90380 0.91423 0.23375 0.20788 0.22860 1.17419 0.81429 0.72218 0.73399 0.91720 0.89102 0.92204 0.25586 0.18637 0.23152 1.17426 0.81430 0.72619 0.69085 0.87168 0.91720 0.91591 0.14836 0.22889 0.21390 1.17427 0.81429 0.72662 0.68457 0.90175 0.90252 0.89639 0.17992 0.19731 0.18653 0.51859 0.28279 0.51798 0.24963 0.49666 0.20136 0.51360 0.28074 0.50973 0.23261 0.49865 0.22389 0.51005 0.26951 0.50258 0.21686 0.51355 0.26014 0.51276 0.23481 0.50864 0.24856 0.50857 0.26206 0.50864 0.26395 0.50855 0.25486 0.51296 0.25625 0.50849 0.26101 0.50924 0.26316 0.51271 0.25267 0.51060 0.28453 0.50952 0.28523 0.50950 0.25372 0.51450 0.27898 0.50988 0.28542 0.50796 0.26574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254186 -0.481555 -0.274130 0.199781 0.170754 0.146971 0.397695 0.392354 -0.062073 -0.718331 -0.553456 0.192017 -0.829536 -0.861688 -0.847879 -0.848647 -0.701557 -0.664168 0.198618 0.232392 0.301985 0.205658 0.257661 0.277466 0.220437 0.280552 0.226305 0.252426 0.242802 0.229377 0.227411 0.236594 0.230792 0.230500 0.227608 0.234612 0.204867 0.205251 0.236783 0.206526 0.204707 0.226304 0.00000 -6.56379285e-01 -8.35096367e-01 7.68209031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6683 -2.1226 1.9526 3.3319 -110.1868 -105.2823 -109.2873 -4.8914 2.1572 -1.3836 -1.9347 2.9698 -1.0351 -4.8914 2.1572 -1.3836 -90.4095 -44.3073 -27.4245 -36.3339 -33.8074 -49.8817 -23.4935 -18.5700 -13.5900 -4.1942 -6374.0131 -1749.4490 -605.7282 -96.9353 -476.2218 -13.4055 13.6082 -462.0877 -5.0663 -1321.2732 -1197.4502 -395.5687 -37.6396 -150.7339 -13.3863 0 -769.7090069 8.606E-9 2.013E-5 -1.4383796,2.2079882,-0.7696086,-3.6366211,1.6038071,-1.0286527 C01 [X(C15H24N2O1)] -0.6563793 -0.8350964 0.768209 @ 0.000002060 -0.000029352 0.000031559 0.000028588 -0.000040189 0.000044642 0.000014679 -0.000022734 -0.000047491 0.000003512 0.000003268 -0.000014154 -0.000034644 0.000053184 -0.000013103 -0.000001148 -0.000024494 -0.000006146 -0.000005861 0.000005807 0.000005945 0.000002490 0.000001661 -0.000007652 -0.000016363 0.000067767 0.000063112 0.000013306 -0.000000276 0.000002947 0.000030492 -0.000002908 0.000022886 -0.000006118 0.000040013 -0.000056129 -0.000035889 -0.000023388 -0.000038368 -0.000019643 0.000039554 0.000017208 0.000014559 -0.000023702 0.000025204 0.000022067 0.000017078 0.000002593 -0.000004566 -0.000021817 0.000038005 0.000009005 0.000003615 0.000037075 -0.000009399 -0.000006229 -0.000017496 -0.000009719 -0.000005168 -0.000003774 0.000004205 0.000005462 -0.000011674 -0.000017059 0.000001689 0.000007472 0.000009006 -0.000014536 -0.000003613 -0.000007822 0.000005228 -0.000024448 0.000006554 0.000003316 0.000020502 0.000027128 -0.000018296 -0.000003814 -0.000009919 0.000006104 -0.000009838 -0.000013885 -0.000014187 0.000006368 0.000020650 0.000003281 -0.000008171 0.000011626 0.000005120 0.000011595 0.000006572 0.000011885 -0.000002463 0.000008860 -0.000002317 -0.000017268 -0.000014401 -0.000014362 -0.000006817 0.000005063 -0.000010079 0.000008790 -0.000004904 -0.000000871 0.000021337 -0.000014403 0.000005165 -0.000006795 0.000000219 -0.000013742 -0.000008451 -0.000004288 0.000018930 -0.000011512 0.000011195 0.000007004 -0.000009783 -0.000019440 0.000002299 0.000009444 0.000006271 -0.000013780 -0.000019634 -0.000008637 -0.000005000 -0.000028090 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,9,7,8,5,6,12,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1NNC3C3C3C3C3CC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3;s7s8;s3;s1s2s11;s5;s6;s7;s8;s9;s9;s9;s10;s2;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216316 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,9,7,8,5,6,12,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1NNC3C3C3C3C3CC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3;s7s8;s3;s1s2s11;s5;s6;s7;s8;s9;s9;s9;s10;s2;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5617.inp" -scrdir="/scratch/" chk=000216316-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 000216316 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000066 0.083947 0.026755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107948e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.0567701402 228 528 228 68 68 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,9,7,8,5,6,12,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1NNC3C3C3C3C3CC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3;s7s8;s3;s1s2s11;s5;s6;s7;s8;s9;s9;s9;s10;s2;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348396 0.000000 2.892424 3.734342 0.000000 2.960644 1.443343 5.028405 0.000000 3.234732 2.482811 5.719336 1.423429 0.000000 4.049297 2.451307 5.898318 1.426731 2.500672 0.000000 4.444189 3.769784 7.064845 2.441574 1.425317 2.862845 0.000000 5.080556 3.751885 7.219150 2.449749 2.876660 1.421710 2.483297 0.000000 3.685618 4.363718 1.489303 5.575178 6.483474 6.138696 7.732186 7.460551 0.000000 5.206081 4.227814 7.688414 2.784862 2.449672 2.440471 1.413785 1.415487 8.130942 0.000000 2.461236 2.483102 1.465761 3.876632 4.616644 4.821393 6.007191 6.169130 2.523563 6.633411 0.000000 1.265659 1.392938 2.540763 2.532229 3.201503 3.598400 4.549310 4.843954 3.359797 5.191620 1.554445 0.000000 3.028092 2.926106 5.400414 2.558076 1.515265 3.884561 2.560013 4.391200 6.448415 3.847344 4.366288 3.153369 0.000000 4.564551 2.845778 5.727817 2.550651 3.879147 1.520839 4.382992 2.568407 5.655531 3.850873 4.756669 3.888710 5.104916 0.000000 5.341957 5.049635 8.072997 3.852313 2.567358 4.382184 1.520046 3.858346 8.870501 2.534308 7.076423 5.642466 2.995598 5.902505 0.000000 6.395687 5.023323 8.347384 3.863846 4.396874 2.572168 3.859118 1.520971 8.383148 2.536913 7.355886 6.122991 5.911316 3.019840 5.064986 0.000000 4.732778 5.812680 2.453511 6.982009 7.778518 7.576669 9.008120 8.851202 1.542749 9.461332 3.823804 4.677517 7.611139 7.118201 10.050099 9.761971 0.000000 3.421885 4.072635 2.571742 4.995400 5.987036 5.303539 7.063327 6.517311 1.555040 7.268224 3.134641 3.272894 6.258078 4.764478 8.272481 7.301718 2.550296 0.000000 4.424659 4.568897 2.093288 5.856648 6.899092 6.306452 8.164540 7.682599 1.110673 8.476854 2.747822 3.811611 6.942221 5.619484 9.387178 8.517791 2.161999 2.173113 0.000000 6.209153 5.325141 8.756260 3.882190 3.437964 3.430522 2.165574 2.167129 9.173002 1.097348 7.724478 6.268166 4.722424 4.731214 2.711077 2.713939 10.478167 8.248320 9.534124 0.000000 3.220817 1.023537 3.901438 2.110314 3.263003 2.725860 4.466659 4.088925 4.421249 4.760890 2.555682 2.062413 3.729991 2.696007 5.792497 5.193581 5.937693 4.263315 4.371270 5.840955 0.000000 3.323314 2.613243 2.106785 4.042099 5.019769 4.742520 6.366073 6.151933 2.647505 6.811027 1.108102 2.210295 5.002015 4.379407 7.566504 7.197060 4.075177 3.220861 2.424486 7.905325 2.256314 0.000000 2.952477 2.918223 2.108207 4.255043 4.756373 5.365978 6.181518 6.658616 3.418419 6.969222 1.110619 2.147035 4.206092 5.475320 7.104382 7.936023 4.524060 4.209277 3.580558 8.051547 2.959976 1.778733 0.000000 2.534474 4.009779 1.031390 5.146462 5.626167 6.120640 6.928078 7.345597 2.098264 7.659165 2.063731 2.650516 5.164793 6.153046 7.799049 8.543329 2.645040 2.881258 2.971278 8.692469 4.407553 2.965101 2.512545 0.000000 3.015937 2.601077 4.856913 2.729392 2.172170 4.122274 3.412461 4.879144 6.014826 4.568815 3.702575 2.793172 1.104719 5.122901 3.981680 6.377180 7.210493 6.055485 6.397610 5.515267 3.218447 4.292959 3.351564 4.751196 0.000000 2.463546 3.236003 5.013930 3.047189 2.168376 4.364125 3.129573 4.913220 6.062894 4.387948 4.241089 3.009933 1.106037 5.503402 3.443852 6.412907 7.073940 5.864242 6.709722 5.235515 4.164842 5.055949 4.157381 4.588666 1.772230 0.000000 4.070906 3.954848 6.406174 3.441177 2.178011 4.645110 2.707758 4.903166 7.512714 4.093618 5.374431 4.238938 1.102314 5.968289 2.592099 6.388048 8.638624 7.353069 8.004318 4.789728 4.678540 6.005419 5.085868 6.128707 1.787790 1.792643 0.000000 5.437564 3.912618 6.618654 3.456773 4.666419 2.181165 4.909391 2.694860 6.375226 4.092918 5.758533 4.881897 6.001303 1.101146 6.396369 2.563680 7.771845 5.316552 6.328317 4.787579 3.792310 5.357702 6.533307 7.027462 6.126214 6.369454 6.816071 0.000000 3.980557 2.612569 4.843269 2.761491 4.144499 2.178082 4.867879 3.381244 4.624637 4.540710 4.053709 3.316316 5.178640 1.105580 6.362788 3.934376 6.058357 3.676744 4.621522 5.477415 2.516820 3.686662 4.919311 5.290672 5.129129 5.388344 6.158976 1.782191 0.000000 5.115375 3.057083 5.921135 3.008109 4.332472 2.195522 4.919955 3.210108 5.903101 4.447400 4.824776 4.217154 5.446390 1.110115 6.419110 3.586399 7.415334 5.241276 5.678416 5.319678 2.541904 4.251104 5.430392 6.482104 5.274518 5.982882 6.265232 1.774272 1.784630 0.000000 5.782975 5.327552 8.360738 4.259004 2.930315 4.917177 2.189083 4.500421 9.284669 3.249287 7.274941 5.960716 3.016360 6.415951 1.107397 5.724330 10.487535 8.841875 9.745419 3.438659 5.979762 7.751846 7.141638 8.120718 3.839218 3.660523 2.288616 6.998443 6.914830 6.772083 0.000000 5.047330 5.253328 7.858373 4.207530 2.872511 4.908784 2.185253 4.541583 8.693736 3.302441 7.014233 5.577051 2.929532 6.396164 1.105841 5.792571 9.750716 8.122538 9.322067 3.529239 6.113131 7.644298 7.034359 7.450875 4.008044 3.027188 2.527672 6.925524 6.691325 7.001978 1.777654 0.000000 6.263079 5.919393 9.031522 4.612872 3.476698 4.861612 2.172546 4.031578 9.740825 2.616701 8.049000 6.579470 4.084500 6.358662 1.103243 4.974223 10.923930 9.026541 10.253597 2.324800 6.625608 8.490840 8.138292 8.762301 5.062185 4.492457 3.680935 6.688362 6.912690 6.914078 1.782896 1.785363 0.000000 6.432676 5.289443 8.280746 4.262267 4.931060 2.931757 4.503985 2.189643 8.138575 3.254006 7.443995 6.237747 6.428731 3.039124 5.728989 1.107310 9.442465 6.917810 8.299033 3.445144 5.487021 7.278138 8.150828 8.467102 6.906527 6.776394 7.012811 2.310943 3.751535 3.789493 6.502975 6.312373 5.643805 0.000000 6.913742 5.237677 8.594205 4.237708 4.930378 2.894966 4.542988 2.191212 8.598138 3.304588 7.528770 6.449886 6.412113 2.972928 5.789693 1.106329 10.032820 7.599656 8.590776 3.527011 5.192312 7.217209 8.084097 8.910650 6.723090 7.020339 6.896811 2.453953 4.008937 3.214038 6.303454 6.600156 5.749557 1.779820 0.000000 7.152277 5.897916 9.287437 4.620629 4.872598 3.477369 4.029035 2.171402 9.379166 2.615837 8.286850 6.982351 6.359336 4.107352 4.970699 1.103183 10.735134 8.282007 9.562258 2.324201 6.135608 8.192178 8.813143 9.417050 6.938546 6.875786 6.678459 3.655824 5.010364 4.640181 5.636863 5.749739 4.643960 1.780885 1.783097 0.000000 5.557109 6.497730 3.425995 7.614934 8.512746 8.040758 9.685000 9.292733 2.195644 10.009964 4.685210 5.474686 8.485422 7.418410 10.792910 10.065284 1.104830 2.787322 2.514275 11.001899 6.558818 4.761627 5.471754 3.689584 8.123206 7.968283 9.539183 7.948899 6.324830 7.725562 11.289904 10.523955 11.614227 9.644435 10.305645 11.058479 0.000000 4.513076 6.003514 2.752325 7.053084 7.695713 7.719473 8.870135 8.909562 2.192965 9.393320 4.158091 4.755011 7.452286 7.434460 9.800616 9.873552 1.107596 2.819228 3.092108 10.372849 6.306670 4.646943 4.815868 2.507887 7.169630 6.776871 8.443563 8.076705 6.389171 7.860746 10.282614 9.390173 10.660751 9.535751 10.259835 10.786153 1.786301 0.000000 5.290516 6.298829 2.658975 7.567541 8.315543 8.264290 9.614598 9.582953 2.186163 10.156648 4.039416 5.145692 7.997157 7.828492 10.613001 10.554931 1.103519 3.511957 2.499515 11.200625 6.349396 4.277620 4.512152 2.909167 7.477637 7.488091 8.981119 8.554734 6.806294 8.012553 10.956522 10.310382 11.541613 10.308575 10.777035 11.536654 1.797409 1.791496 0.000000 3.133354 3.218982 2.866409 4.081162 5.204742 4.272252 6.251329 5.522143 2.217023 6.359831 2.873599 2.737884 5.660164 3.666660 7.553733 6.289266 3.523007 1.106262 2.529760 7.352543 3.347873 2.786179 3.981204 3.291393 5.469158 5.428992 6.760766 4.262404 2.581527 4.141789 8.112622 7.527919 8.280679 5.960941 6.535832 7.297063 3.802508 3.843960 4.372840 0.000000 4.489182 4.989700 3.510354 5.834821 6.904614 5.931867 7.898443 7.090262 2.200654 7.956823 4.135352 4.328265 7.290136 5.182852 9.152755 7.685728 2.785784 1.106645 2.515617 8.891914 5.078624 4.044024 5.209968 3.864792 7.111525 6.912987 8.387103 5.551877 4.080467 5.651882 9.772522 9.030506 9.842298 7.173888 7.938153 8.681218 2.565305 3.158290 3.794630 1.786840 0.000000 3.044453 4.262796 2.860099 5.003776 5.797405 5.403933 6.799025 6.492954 2.203366 7.081944 3.505641 3.317495 6.002250 5.123448 7.888513 7.343971 2.826940 1.105184 3.100213 8.016272 4.692807 3.885960 4.505586 2.763410 5.954622 5.445953 7.065032 5.647941 4.095095 5.764262 8.525348 7.613005 8.622757 6.935096 7.794052 8.242731 3.164566 2.645083 3.840390 1.784019 1.796557 0.000000 C15H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,9,7,8,5,6,12,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1NNC3C3C3C3C3CC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3;s7s8;s3;s1s2s11;s5;s6;s7;s8;s9;s9;s9;s10;s2;s11;s11;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7255028 0.2089100 0.1760698 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= 12246 NPrTT= 61176 LenC2= 10882 LenP2D= 34408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.244555608088 -769.201088805968 0.043466802120 -769.504856811437 -0.303768005469 -769.551313495429 -0.046456683992 -769.702561673297 -0.151248177867 -769.708212613425 -0.005650940128 -769.708936605689 -0.000723992264 -769.709007918347 -0.000071312658 -769.709019855239 -0.000011936891 -769.709005389385 0.000014465854 -769.709005450784 -0.000000061399 -769.709005846735 -0.000000395951 -769.709005916685 -0.000000069950 -769.709005983702 -0.000000067017 -769.709005985604 -0.000000001902 -769.709005985959 -0.000000000355 -769.709005985995 -0.000000000036 -769.709005986005 -0.000000000010 -769.709005986 18 7.656921037380e+02 -4.466210446862e+03 1.592752566998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791283. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.05D+02 8.87D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.12D+01 2.03D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.46D-01 4.09D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.63D-05 4.87D-04. 60 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.12D-09 6.95D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.69D-13 4.12D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.72D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.593 3.019 193.470 -12.839 4.842 130.419 348.124 11.055 345.283 -30.028 27.180 242.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.100S 2017-11-22T18:01:05.000+01:00 -18.73343 -14.03441 -13.97193 -9.99710 -9.93834 -9.93143 -9.92360 -9.91078 -9.90809 -9.90764 -9.90589 -9.89732 -9.89207 -9.89118 -9.88670 -9.87775 -9.87555 -9.87403 -0.94595 -0.85446 -0.81755 -0.77520 -0.72124 -0.70027 -0.68645 -0.65756 -0.64244 -0.62702 -0.60785 -0.59726 -0.57547 -0.55279 -0.52414 -0.51812 -0.49111 -0.46576 -0.44157 -0.43418 -0.41756 -0.41114 -0.40576 -0.38785 -0.38166 -0.37277 -0.36602 -0.36555 -0.35956 -0.35419 -0.35258 -0.34764 -0.34609 -0.34401 -0.33702 -0.33641 -0.32815 -0.32445 -0.32285 -0.30430 -0.29627 -0.29149 -0.28874 -0.28541 -0.28273 -0.24039 -0.20630 -0.19906 -0.19724 -0.16269 -0.03966 -0.02470 -0.01067 0.04159 0.07741 0.08232 0.09083 0.09378 0.09996 0.10302 0.10628 0.11243 0.11619 0.12716 0.13068 0.13992 0.14163 0.14508 0.14788 0.14824 0.15388 0.15697 0.16279 0.16767 0.17404 0.17815 0.17922 0.18233 0.18325 0.18834 0.19482 0.19944 0.20603 0.20991 0.21707 0.22044 0.22105 0.22913 0.24694 0.24807 0.25237 0.26294 0.26809 0.28319 0.28566 0.28751 0.28979 0.29536 0.30030 0.30435 0.30929 0.31857 0.32281 0.33081 0.34132 0.34842 0.35598 0.35816 0.36729 0.37687 0.37931 0.38817 0.39702 0.39992 0.40466 0.41205 0.42023 0.42343 0.42854 0.43778 0.44479 0.45504 0.45914 0.46685 0.47249 0.47978 0.48619 0.50334 0.50790 0.52085 0.53702 0.56331 0.57250 0.59733 0.60885 0.62224 0.64305 0.65067 0.65480 0.68366 0.72306 0.73356 0.73770 0.78178 0.78944 0.80057 0.82847 0.83729 0.85221 0.86581 0.87462 0.88741 0.89633 0.90849 0.92919 0.95168 0.95761 0.98171 0.98328 0.99373 1.00776 1.03557 1.03647 1.05717 1.06080 1.06871 1.08517 1.08936 1.10174 1.11200 1.11916 1.12718 1.13437 1.14500 1.15730 1.16229 1.17575 1.19942 1.20294 1.21582 1.24537 1.25737 1.28670 1.31122 1.33764 1.37099 1.38521 1.39725 1.42031 1.50855 1.53103 1.77947 22.32108 22.45179 22.51552 22.57924 22.60661 22.61341 22.62627 22.63681 22.64458 22.65629 22.65766 22.67211 22.71516 22.73206 22.84707 31.50920 31.52479 41.59162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254234 -0.481555 -0.274068 0.199928 0.170761 0.146571 0.397676 0.392373 -0.062168 -0.718165 -0.553421 0.192154 -0.829559 -0.861579 -0.847965 -0.848611 -0.701631 -0.664247 0.198641 0.232358 0.301987 0.205627 0.257639 0.277460 0.220455 0.280564 0.226292 0.252411 0.242774 0.229375 0.227430 0.236626 0.230814 0.230497 0.227599 0.234613 0.204875 0.205279 0.236804 0.206556 0.204728 0.226338 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 C C C C C C C C C C C C C C C -0.254234 -0.179568 0.003392 0.199928 0.170761 0.146571 0.397676 0.392373 0.136473 -0.485807 -0.090155 0.192154 -0.102248 -0.137019 -0.153095 -0.155903 -0.054673 -0.026624 0.00000 5.35371035e-01 8.57447911e-01 8.34328501e-01 2.31592770e+02 3.01865276e+00 1.93469857e+02 -1.28387735e+01 4.84151154e+00 1.30418615e+02 -7.9655 -7.3245 0.0008 0.0009 0.0009 1.3059 24.6760 34.4982 47.5082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6351 34.4236 47.2961 66.0778 71.3888 82.3101 97.8533 117.6710 149.4701 157.7338 165.0845 179.3115 195.2706 213.6590 221.4429 242.1143 254.4310 266.2901 298.3450 310.6468 325.6635 340.1573 348.1873 353.4885 362.5858 437.3643 439.0681 476.0314 506.8233 515.1174 541.1409 576.0250 585.6353 600.6451 636.1786 643.8837 682.9024 713.8984 756.0833 813.9261 829.8395 879.2718 906.0459 910.5499 914.6190 921.0240 937.3372 974.8162 994.3427 1018.1123 1023.5112 1029.3287 1046.1065 1052.9338 1056.8657 1077.2603 1083.8856 1128.2296 1129.8135 1149.0927 1177.9883 1195.3321 1234.4824 1249.2205 1265.8607 1304.0074 1315.7199 1320.3429 1344.0188 1361.1722 1373.1821 1390.6987 1392.6263 1394.2882 1401.0356 1403.1857 1405.9350 1430.1627 1437.5936 1455.9670 1457.9878 1460.6760 1461.9734 1463.6180 1465.7839 1468.6233 1476.2587 1483.0643 1484.4098 1485.3548 1486.3334 1490.8389 1504.0196 1585.5560 1618.6696 1626.8201 2952.1823 2956.4000 2961.6157 2969.8020 2970.8055 2971.1711 2978.0157 2983.3030 3019.3552 3037.9929 3044.7938 3047.4974 3061.0777 3062.8962 3069.6010 3080.4564 3081.1046 3082.2840 3092.3561 3095.4108 3099.3138 3115.4042 3425.8146 3507.3346 3.6713 3.4824 2.6478 1.3677 2.6991 3.5945 3.3775 2.6297 1.9610 1.0637 1.2392 1.4713 1.9883 1.1334 2.7062 1.5109 3.2111 1.5750 2.6715 3.7224 2.8013 2.6381 3.2090 2.9125 2.1774 4.7597 2.0167 3.2723 4.1439 3.0671 2.8107 1.5762 3.3117 2.4221 3.3239 2.1512 4.4788 3.9919 3.7362 2.2514 3.0924 1.3221 2.1815 1.4431 1.9681 4.4460 1.3707 1.7090 1.3341 1.5191 1.4199 1.5045 2.0878 1.6356 1.7013 2.5239 2.6004 1.9511 2.4071 2.0211 2.4266 2.7509 4.4254 1.3775 1.5015 1.3235 1.3963 5.1483 1.2606 5.5517 1.2243 1.2239 1.2312 1.2744 1.2245 1.2880 3.0080 1.1330 1.7916 1.1300 1.1175 1.0714 1.1044 1.1174 1.0886 1.2318 1.0901 1.0606 1.0670 1.0661 1.1030 1.1160 2.1717 5.8048 7.0109 5.9434 1.0623 1.0458 1.0817 1.0380 1.0376 1.0381 1.0369 1.0371 1.0983 1.0898 1.0971 1.0962 1.0990 1.0966 1.0979 1.0980 1.0989 1.0997 1.0985 1.1001 1.0954 1.0910 1.0731 1.0756 0.0013 0.0024 0.0035 0.0035 0.0081 0.0143 0.0191 0.0215 0.0258 0.0156 0.0199 0.0279 0.0447 0.0305 0.0782 0.0522 0.1225 0.0658 0.1401 0.2116 0.1750 0.1798 0.2292 0.2144 0.1687 0.5364 0.2291 0.4369 0.6272 0.4795 0.4849 0.3081 0.6692 0.5148 0.7926 0.5255 1.2306 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