Gaussian 09 GINC-KIMIK2069 CBGUSER 000216310 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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31472.inp" -scrdir="/scratch/" chk=000216310.chk nprocshared=4 mem=3GB #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 000216310 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 9 4 5 8 9 10 30 6 20 21 7 22 23 7 24 25 26 27 9 28 29 11 12 13 16 14 17 15 18 15 19 31 32 33 34 35 36 37 38 39 40 41 42 43 1.2182 1.5037 1.5026 1.4951 1.3978 1.446 1.0265 1.5438 1.1064 1.1107 1.5443 1.1117 1.104 1.5397 1.1031 1.1019 1.1019 1.1026 1.5345 1.1121 1.1138 1.4158 1.4116 1.4069 1.4966 1.4116 1.4932 1.4013 1.497 1.3986 1.4967 1.0888 1.0987 1.0996 1.0986 1.1079 1.0943 1.0984 1.0976 1.0994 1.0988 1.0972 1.0991 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 4 4 5 9 9 10 2 2 2 6 6 20 2 2 2 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 2 2 2 9 9 28 1 1 3 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 8 8 10 30 30 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 3 8 8 11 12 12 13 16 16 14 17 17 15 18 18 15 19 19 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 105.0923 111.6621 111.7011 123.8174 118.0165 115.0201 108.1867 112.1231 106.4385 112.1375 110.8126 107.0087 108.2337 106.2049 112.3564 110.731 112.2437 106.9147 105.9416 111.0016 111.1129 111.0026 111.5512 106.317 105.8891 111.1015 111.1374 111.483 110.9549 106.3619 109.4742 109.6348 113.9821 109.0945 108.1267 106.3985 123.9641 121.2427 114.6861 118.1923 119.8807 121.8743 118.5884 120.7566 120.6542 118.3567 120.3235 121.3176 119.7358 121.2422 119.0213 119.9082 121.1762 118.9156 121.4956 119.2023 119.3017 110.9733 112.6736 112.0156 107.7776 107.3042 105.7764 109.7175 113.6207 111.7035 107.5761 106.8392 107.0723 112.49 111.1115 111.3153 106.9717 107.0217 107.6668 112.6145 111.3573 110.8966 107.1098 107.0071 107.5933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 30 30 9 9 30 30 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 28 28 29 29 3 3 12 12 3 3 11 11 10 10 16 16 10 10 10 13 13 13 10 10 17 17 10 10 10 14 14 14 11 11 18 18 11 11 11 15 15 15 12 12 19 19 12 12 12 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 9 28 29 9 28 29 1 8 1 8 11 12 11 12 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 3 1 3 1 3 13 16 13 16 14 17 14 17 15 18 15 18 32 33 34 32 33 34 15 19 15 19 35 36 37 35 36 37 14 31 14 31 38 39 40 38 39 40 13 31 13 31 41 42 43 41 42 43 -25.2976 -149.4726 93.8371 95.9802 -28.1949 -144.8851 25.284 -93.6535 149.7865 -95.9682 145.0943 28.5343 74.2723 -166.0873 -46.9583 -168.3665 -48.7261 70.4029 10.2975 -173.4339 169.2152 -14.5162 117.6531 -64.9365 -41.8327 135.5777 15.6946 -104.8977 137.014 139.8611 19.2687 -98.8196 -100.6352 138.7725 20.6842 -15.6521 -136.8495 104.9261 100.3788 -20.8186 -139.043 -140.2217 98.5809 -19.6435 -0.0346 120.9161 -120.7314 120.5571 -118.4922 -0.1397 -121.0711 -0.1205 118.2321 -128.9357 54.6838 111.0923 -65.2881 -4.2282 179.3914 176.0957 -3.5659 -1.2602 179.0782 -177.9084 2.6338 -0.5962 179.9461 1.9361 -178.3704 -178.402 1.2915 90.0436 -30.9215 -150.0488 -89.6109 149.4239 30.2966 1.7769 -178.2951 -178.771 1.1571 73.375 -166.1708 -44.91 -106.0664 14.3877 135.6486 -0.7832 178.9741 179.5165 -0.7262 175.665 -64.4338 55.5567 -4.6394 115.2618 -124.7477 -1.1193 179.1237 178.9511 -0.806 179.5002 -60.1619 59.6194 -0.571 119.7668 -120.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11698 LenP2D= 36996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.87D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00164 0.00280 0.00456 0.00561 0.00794 0.00806 0.00832 0.01414 0.01481 0.01517 0.01544 0.01571 0.01725 0.01850 0.01977 0.02053 0.02089 0.02114 0.02225 0.02450 0.03831 0.03944 0.04314 0.04441 0.04626 0.05000 0.05415 0.05492 0.05745 0.06063 0.06130 0.06363 0.06899 0.07058 0.07092 0.07126 0.07132 0.07161 0.07204 0.07210 0.07232 0.07377 0.08408 0.08553 0.08973 0.09651 0.09819 0.11632 0.13848 0.14203 0.14711 0.15928 0.15970 0.15993 0.15999 0.16000 0.16001 0.16003 0.16007 0.16013 0.16016 0.16069 0.16128 0.16232 0.18413 0.20772 0.21830 0.23352 0.23623 0.24149 0.24611 0.24925 0.24968 0.25031 0.25109 0.25252 0.26491 0.26609 0.28113 0.28337 0.30669 0.31242 0.31828 0.32248 0.32425 0.32507 0.32666 0.32721 0.32735 0.32795 0.32978 0.33000 0.33177 0.33288 0.33382 0.33406 0.33475 0.33520 0.33592 0.33670 0.33752 0.33771 0.33801 0.33825 0.33847 0.33870 0.33951 0.33991 0.34283 0.34902 0.36644 0.38491 0.39506 0.41198 0.42832 0.43673 0.44569 0.45207 0.46048 0.46400 0.55032 0.86348 RFO step: Lambda=-7.63095377D-07. 1 2 3 0.00252501 0.00000377 0.00000000 0.00002250 0.00002229 0.00002229 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 R43 R44 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 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.39416 2.83763 2.82565 2.81801 2.61328 2.71145 1.95911 2.96827 2.08466 2.08987 2.94775 2.09187 2.08386 2.95594 2.08567 2.08636 2.08580 2.08801 2.92541 2.09122 2.09763 2.69856 2.69369 2.68594 2.87363 2.69328 2.86400 2.67462 2.87465 2.67173 2.87319 2.07386 2.09694 2.08828 2.08176 2.08960 2.08322 2.08863 2.08512 2.09271 2.09099 2.08537 2.09290 2.08977 1.80348 1.96647 2.00001 2.23046 1.93651 2.10570 1.86281 1.92196 1.89441 1.97501 1.92316 1.88531 1.84801 1.88834 1.93203 1.91986 1.98916 1.88437 1.82931 1.94439 1.92985 1.93919 1.94942 1.87297 1.81376 1.95484 1.92412 1.96291 1.93021 1.87849 1.95795 1.90093 1.99297 1.87032 1.86579 1.87016 2.20912 2.11763 1.95610 2.04866 2.09928 2.13470 2.07357 2.09026 2.11934 2.06171 2.10911 2.11212 2.07265 2.12512 2.08530 2.08282 2.11672 2.08353 2.13981 2.07171 2.07164 1.95311 1.93835 1.94901 1.86849 1.86728 1.88354 1.93513 1.94913 1.93260 1.89873 1.85640 1.88878 1.93164 1.95342 1.95422 1.87440 1.87862 1.86756 1.93378 1.95260 1.94976 1.87622 1.88247 1.86530 -0.60142 -2.75159 1.47108 1.56676 -0.58341 -2.64392 0.69710 -1.36053 2.86113 -1.44899 2.77656 0.71504 1.55969 -2.65597 -0.56657 -2.66793 -0.60041 1.48900 0.02564 3.13919 3.01077 -0.15887 2.20373 -0.97271 -0.76789 2.33885 0.27743 -1.82130 2.38067 2.39423 0.29550 -1.78571 -1.77623 2.40822 0.32701 -0.51786 -2.64113 1.55090 1.51862 -0.60465 -2.69581 -2.64567 1.51425 -0.57691 0.14107 2.25896 -1.92350 2.24325 -1.92205 0.17868 -1.94914 0.16875 2.26948 -2.78014 0.38782 1.41751 -1.69771 -0.58279 2.58517 3.12006 -0.02687 0.01408 -3.13285 3.13252 -0.03228 -0.04569 3.07269 0.02257 -3.13533 -3.11360 0.01169 1.35973 -0.72728 -2.83066 -1.78734 2.40883 0.30545 0.04021 -3.11737 -3.07813 0.04748 1.44666 -2.71591 -0.60973 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0.00145 0.00021 0.00023 0.00001 0.00003 0.00107 0.00111 0.00111 0.00127 0.00131 0.00131 0.00001 -0.00057 -0.00050 -0.00089 -0.00006 -0.00011 0.00028 -0.00008 0.00003 -0.00001 0.00027 -0.00005 0.00003 0.00041 -0.00005 -0.00003 0.00001 -0.00005 0.00043 0.00004 0.00004 0.00002 0.00001 -0.00006 -0.00001 0.00008 0.00005 0.00005 0.00005 -0.00006 -0.00001 -0.00003 0.00000 0.00002 -0.00011 -0.00002 -0.00010 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 -0.00007 0.00001 -0.00029 0.00038 0.00101 0.00040 -0.00066 0.00007 -0.00026 0.00045 -0.00001 0.00000 0.00010 -0.00027 0.00009 -0.00011 0.00043 -0.00007 -0.00010 -0.00023 -0.00020 -0.00014 0.00035 -0.00014 0.00028 -0.00014 -0.00021 0.00021 0.00009 0.00017 0.00018 -0.00041 0.00002 0.00015 0.00027 -0.00011 -0.00046 0.00011 0.00042 -0.00017 -0.00023 -0.00022 0.00010 0.00010 -0.00004 -0.00021 0.00025 -0.00009 -0.00007 0.00016 -0.00003 0.00017 -0.00014 -0.00002 0.00004 -0.00003 0.00007 -0.00008 0.00000 -0.00003 -0.00003 0.00025 -0.00004 -0.00011 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0.00013 0.00002 0.00209 0.00216 0.00214 0.00216 0.00222 0.00220 2.39418 2.83706 2.82515 2.81712 2.61322 2.71134 1.95938 2.96819 2.08469 2.08986 2.94803 2.09182 2.08389 2.95635 2.08562 2.08632 2.08581 2.08797 2.92584 2.09126 2.09768 2.69858 2.69371 2.68588 2.87362 2.69336 2.86405 2.67467 2.87471 2.67167 2.87318 2.07383 2.09694 2.08830 2.08166 2.08959 2.08312 2.08864 2.08508 2.09266 2.09098 2.08534 2.09283 2.08978 1.80320 1.96686 2.00102 2.23086 1.93585 2.10577 1.86255 1.92241 1.89440 1.97501 1.92326 1.88504 1.84810 1.88823 1.93246 1.91979 1.98907 1.88414 1.82910 1.94424 1.93020 1.93906 1.94970 1.87283 1.81355 1.95505 1.92421 1.96307 1.93039 1.87808 1.95797 1.90108 1.99323 1.87021 1.86533 1.87027 2.20953 2.11746 1.95587 2.04843 2.09938 2.13480 2.07353 2.09006 2.11958 2.06162 2.10904 2.11228 2.07262 2.12530 2.08515 2.08280 2.11676 2.08351 2.13989 2.07163 2.07164 1.95309 1.93832 1.94926 1.86844 1.86717 1.88348 1.93508 1.94933 1.93257 1.89875 1.85629 1.88874 1.93163 1.95347 1.95426 1.87437 1.87853 1.86759 1.93386 1.95260 1.94973 1.87622 1.88241 1.86529 -0.60379 -2.75406 1.46869 1.56566 -0.58461 -2.64505 0.69795 -1.35959 2.86217 -1.44900 2.77664 0.71522 1.56113 -2.65456 -0.56473 -2.66586 -0.59836 1.49146 0.02648 3.14065 3.01019 -0.15882 2.20483 -0.97222 -0.76521 2.34093 0.28036 -1.81800 2.38400 2.39754 0.29917 -1.78201 -1.77320 2.41162 0.33044 -0.51679 -2.64025 1.55210 1.51957 -0.60389 -2.69472 -2.64514 1.51459 -0.57624 0.13867 2.25677 -1.92597 2.24049 -1.92459 0.17585 -1.95198 0.16612 2.26657 -2.78014 0.38722 1.41739 -1.69843 -0.58276 2.58460 3.11983 -0.02693 0.01446 -3.13229 3.13294 -0.03226 -0.04591 3.07208 0.02231 -3.13552 -3.11403 0.01133 1.35607 -0.73085 -2.83431 -1.79083 2.40544 0.30198 0.04014 -3.11738 -3.07780 0.04786 1.44539 -2.71705 -0.61081 -1.72050 0.40025 2.50649 -0.02772 3.12190 3.12972 -0.00385 3.10077 -1.09227 1.00483 -0.05716 2.03297 -2.15311 -0.00426 3.12931 -3.13023 0.00334 3.06814 -1.12161 0.96879 -0.08938 2.00405 -2.18874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000038 0.009967 0.002525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160530e-06 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 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 9 4 5 8 9 10 30 6 20 21 7 22 23 7 24 25 26 27 9 28 29 11 12 13 16 14 17 15 18 15 19 31 32 33 34 35 36 37 38 39 40 41 42 43 1.2669 1.5016 1.4953 1.4912 1.3829 1.4348 1.0367 1.5707 1.1032 1.1059 1.5599 1.107 1.1027 1.5642 1.1037 1.1041 1.1038 1.1049 1.5481 1.1066 1.11 1.428 1.4254 1.4213 1.5207 1.4252 1.5156 1.4154 1.5212 1.4138 1.5204 1.0974 1.1097 1.1051 1.1016 1.1058 1.1024 1.1053 1.1034 1.1074 1.1065 1.1035 1.1075 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A76 A77 A78 A79 A80 A81 4 4 5 9 9 10 2 2 2 6 6 20 2 2 2 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 2 2 2 9 9 28 1 1 3 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 8 8 10 30 30 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 3 8 8 11 12 12 13 16 16 14 17 17 15 18 18 15 19 19 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 103.3321 112.6706 114.5923 127.796 110.9538 120.6479 106.7312 110.1204 108.5416 113.1597 110.1887 108.0203 105.8835 108.194 110.6971 110.0 113.9707 107.9666 104.8116 111.4051 110.5725 111.1077 111.6938 107.313 103.9208 112.004 110.2438 112.4662 110.5928 107.6294 112.1822 108.9152 114.1886 107.1613 106.9017 107.1523 126.573 121.3313 112.076 117.3795 120.2797 122.3093 118.807 119.7632 121.4291 118.1274 120.8433 121.0157 118.7542 121.7606 119.4786 119.3368 121.2793 119.3777 122.6022 118.7002 118.6962 111.9052 111.0592 111.6699 107.0564 106.9872 107.919 110.875 111.6769 110.73 108.7894 106.3638 108.2192 110.6748 111.9227 111.9686 107.3953 107.6368 107.0034 110.7975 111.8755 111.7131 107.4993 107.8579 106.8737 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 30 30 9 9 30 30 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 28 28 29 29 3 3 12 12 3 3 11 11 10 10 16 16 10 10 10 13 13 13 10 10 17 17 10 10 10 14 14 14 11 11 18 18 11 11 11 15 15 15 12 12 19 19 12 12 12 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 9 28 29 9 28 29 1 8 1 8 11 12 11 12 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 3 1 3 1 3 13 16 13 16 14 17 14 17 15 18 15 18 32 33 34 32 33 34 15 19 15 19 35 36 37 35 36 37 14 31 14 31 38 39 40 38 39 40 13 31 13 31 41 42 43 41 42 -34.459 -157.6547 84.2867 89.7687 -33.427 -151.4855 39.9409 -77.9527 163.9305 -83.0211 159.0853 40.9685 89.3634 -152.176 -32.4618 -152.8613 -34.4007 85.3134 1.4693 179.8625 172.5044 -9.1024 126.2646 -55.7324 -43.9969 134.006 15.8957 -104.3528 136.4026 137.1793 16.9308 -102.3138 -101.7706 137.9809 18.7363 -29.671 -151.3255 88.86 87.0104 -34.6441 -154.4586 -151.5856 86.7599 -33.0546 8.0826 129.4287 -110.2083 128.5287 -110.1252 10.2378 -111.6777 9.6685 130.0315 -159.2903 22.2203 81.2176 -97.2717 -33.3914 148.1193 178.7661 -1.5396 0.8066 -179.4991 179.4801 -1.8497 -2.6181 176.0521 1.2929 -179.6412 -178.3961 0.6697 77.9069 -41.6701 -162.1849 -102.407 138.016 17.5012 2.3041 -178.612 -176.3637 2.7202 82.8874 -155.6102 -34.9351 -98.4811 23.0214 143.6965 -1.5872 178.8662 179.3252 -0.2215 177.5827 -62.6602 57.4888 -3.358 116.399 -123.4519 -0.2549 179.2918 -179.3564 0.1902 175.6717 -64.3874 55.3849 -5.2447 114.6961 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466744 0.000000 2.310942 2.894390 0.000000 3.723479 1.503692 3.661073 0.000000 4.782376 1.502621 4.226128 2.386543 0.000000 4.795279 2.468521 5.061803 1.543825 2.461199 0.000000 5.367796 2.468753 5.338936 2.461695 1.544269 1.539734 0.000000 2.403736 1.495127 2.469856 2.481182 2.480868 3.308368 3.309010 0.000000 1.218212 2.473847 1.397783 3.084252 3.816328 4.287736 4.653026 1.534520 0.000000 2.896211 4.218830 1.445997 4.723606 5.601284 6.208535 6.663378 3.847140 2.508881 0.000000 3.976162 4.709874 2.455594 4.965457 6.077857 6.508591 7.091865 4.744830 3.552377 1.415842 0.000000 3.180390 5.325277 2.473310 5.876714 6.676568 7.291885 7.723987 4.630097 3.195429 1.411586 2.471420 0.000000 5.003838 6.111321 3.738547 6.287098 7.483615 7.825603 8.478133 6.085667 4.789162 2.426967 1.406863 2.834807 0.000000 4.390491 6.591302 3.752529 7.012874 7.974771 8.472170 9.005013 5.995734 4.527831 2.424453 2.829992 1.411596 2.442881 0.000000 5.155581 6.906892 4.224747 7.175768 8.307239 8.693886 9.321831 6.595348 5.165198 2.779842 2.428692 2.432621 1.401293 1.398643 0.000000 4.504747 4.161539 2.865465 4.242963 5.406730 5.750758 6.349908 4.665706 3.849540 2.532134 1.496613 3.839141 2.523121 4.326425 3.805004 0.000000 2.946041 5.466070 2.886654 6.179819 6.688725 7.427511 7.707432 4.418338 3.142425 2.520009 3.833070 1.493170 4.327825 2.532450 3.809618 5.050188 0.000000 6.301491 7.008969 4.984859 7.020113 8.317471 8.530929 9.253207 7.226121 6.038997 3.814336 2.530811 4.331164 1.497016 3.798379 2.498014 2.946509 5.824190 0.000000 5.274242 7.844851 5.007002 8.298554 9.202480 9.701960 10.215093 7.067839 5.606893 3.811136 4.325914 2.533838 3.797674 1.496748 2.494168 5.822131 2.962658 4.987821 0.000000 3.021473 2.176797 3.465653 1.106445 3.325782 2.212462 3.353233 2.565742 2.706231 4.339684 4.635442 5.372524 5.869892 6.447572 6.649719 4.141166 5.679830 6.669007 7.670022 0.000000 4.414146 2.107150 3.919828 1.110725 2.885721 2.199014 3.068123 3.332263 3.704613 4.798254 4.723318 6.085984 5.991946 7.096804 7.045898 3.717255 6.626417 6.513195 8.475772 1.782390 0.000000 5.539161 2.103797 4.571243 2.881686 1.111650 3.065146 2.199063 3.331376 4.472183 5.854767 6.129061 7.036720 7.507954 8.263124 8.450437 5.268607 7.214606 8.193600 9.565666 3.924072 2.967060 0.000000 4.973746 2.176865 4.442011 3.326753 1.104024 3.353429 2.212332 2.570544 4.010568 5.874644 6.535817 6.800827 7.932782 8.155922 8.631876 6.044717 6.605461 8.879350 9.285443 4.124179 3.926922 1.780109 0.000000 4.659792 3.107873 5.421133 2.195694 3.222052 1.103148 2.192093 3.501207 4.413219 6.531654 6.957224 7.471535 8.232721 8.654450 8.980408 6.371941 7.470506 9.021364 9.782835 2.381098 3.032124 4.012900 3.910689 0.000000 5.688133 3.324779 5.852376 2.196137 3.229780 1.101873 2.198028 4.336986 5.198890 6.895379 7.001155 8.053994 8.264660 9.153885 9.236192 6.072486 8.323944 8.802162 10.435999 2.826416 2.364677 3.543001 4.203466 1.764673 0.000000 6.420634 3.323877 6.215558 3.228509 2.196433 2.197222 1.101938 4.337253 5.657060 7.513883 7.816178 8.645618 9.192603 9.898326 10.126010 6.921648 8.702818 9.850730 11.156993 4.203101 3.544288 2.364225 2.824722 2.930683 2.348045 0.000000 5.526034 3.109435 5.811266 3.222844 2.197410 2.191101 1.102631 3.504043 4.943305 7.179550 7.773555 8.103852 9.159756 9.435315 9.889264 7.182416 7.890018 10.042140 10.545581 3.909133 4.015131 3.034410 2.385595 2.329452 2.929007 1.764828 0.000000 3.062504 2.142364 2.786102 3.430340 2.644793 4.105667 3.712620 1.112138 2.169828 4.189752 5.205861 4.829094 6.522510 6.233683 6.940807 5.223403 4.411937 7.719978 7.217765 3.659367 4.201852 3.423332 2.274984 4.340094 5.144093 4.665950 3.768720 0.000000 2.514125 2.197613 3.390743 2.704005 2.880768 3.110756 3.212289 1.113755 2.158393 4.655269 5.587562 5.290688 6.879820 6.637227 7.311773 5.544059 4.911163 8.034623 7.599804 2.614715 3.748361 3.908690 2.929200 2.957106 4.195343 4.310519 3.118878 1.782326 0.000000 3.193334 2.554076 1.026517 3.510288 3.723590 4.892546 4.993853 2.583323 2.086984 2.097667 2.681470 3.265488 4.029480 4.443409 4.727413 2.650745 3.746142 5.093107 5.757910 3.617982 3.602397 3.857763 3.970282 5.442293 5.619726 5.752693 5.581464 2.762073 3.654527 0.000000 6.157525 7.976844 5.313410 8.193299 9.378855 9.710789 10.380337 7.677885 6.234924 3.868613 3.411117 3.415696 2.153555 2.152248 1.088772 4.674336 4.682122 2.682873 2.679637 7.640076 8.017585 9.495572 9.715336 9.986673 10.213023 11.171124 10.960067 8.023726 8.373979 5.795776 0.000000 5.206657 4.342370 3.228125 4.660658 5.384814 6.105709 6.479008 4.979869 4.368838 3.060598 2.150357 4.340976 3.049200 4.840876 4.310583 1.098677 5.493700 3.313818 6.317590 4.790543 4.066560 5.055309 5.957690 6.851908 6.413014 6.947346 7.353422 5.357665 5.966570 2.694284 5.138394 0.000000 3.935524 3.199915 2.546044 3.148115 4.476848 4.654652 5.310967 3.833211 3.217569 2.717592 2.172024 4.103747 3.400953 4.849024 4.559823 1.099590 5.094791 3.952364 6.322467 3.089119 2.649063 4.426596 5.199780 5.279107 4.995103 5.908231 6.146323 4.519145 4.649206 2.309968 5.500398 1.775924 0.000000 5.243764 4.942374 3.878948 4.738360 6.158214 6.180860 6.941823 5.547688 4.729324 3.405124 2.163176 4.594950 2.695897 4.843829 4.066648 1.098567 5.897559 2.590475 6.303549 4.573699 4.055246 5.971235 6.901327 6.793446 6.334693 7.438578 7.827731 6.202498 6.338981 3.725675 4.762879 1.769733 1.752941 0.000000 2.233477 5.268940 3.051636 5.818936 6.514147 6.960277 7.347665 4.090743 2.815800 2.915438 4.228382 2.138520 4.819484 3.162543 4.379385 5.330687 1.107905 6.295412 3.544512 5.192780 6.389257 7.175302 6.468638 6.856349 7.874313 8.393563 7.444922 4.240660 4.354691 4.024131 5.250961 5.921158 5.188180 6.120101 0.000000 3.922380 6.538049 3.952491 7.267822 7.720611 8.494143 8.748835 5.444800 4.217048 3.443054 4.638078 2.176317 4.877186 2.687238 4.074385 5.959637 1.094271 6.341638 2.532579 6.745383 7.718189 8.246784 7.569257 8.497308 9.402169 9.751321 8.881902 5.350764 5.880135 4.764052 4.761483 6.369687 6.105102 6.762688 1.776816 0.000000 3.095331 5.026784 2.662930 5.970524 6.092590 7.151301 7.218180 3.949565 2.955583 2.754544 4.125798 2.156135 4.832292 3.344948 4.509669 5.154538 1.098355 6.304130 3.868531 5.647056 6.459625 6.599708 5.872451 7.263362 8.098108 8.187505 7.365012 3.698953 4.532700 3.341563 5.435397 5.423164 5.119391 6.122061 1.771682 1.763382 0.000000 7.089453 8.052256 5.875383 8.075344 9.376214 9.588082 10.324074 8.183761 6.923837 4.594103 3.451361 4.837558 2.168566 4.004073 2.606812 4.033732 6.305058 1.097551 4.933411 7.673260 7.593456 9.266013 9.904184 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1.434839 4.690226 5.367530 6.177688 6.497405 3.832122 2.530459 0.000000 4.150778 4.653595 2.445929 4.929932 5.964150 6.495570 7.034274 4.764081 3.616554 1.428018 0.000000 3.268159 5.128158 2.480562 5.928051 6.340986 7.338233 7.512783 4.604293 3.193918 1.425440 2.499416 0.000000 5.188332 6.069248 3.746416 6.326681 7.358214 7.893803 8.453743 6.119560 4.861455 2.452653 1.421340 2.875128 0.000000 4.500590 6.439598 3.766543 7.123589 7.671402 8.592845 8.855360 5.993317 4.549065 2.445123 2.861587 1.425220 2.481619 0.000000 5.295938 6.804832 4.224877 7.264370 8.080907 8.806414 9.238335 6.603586 5.202771 2.790466 2.441084 2.450428 1.415350 1.413817 0.000000 4.681088 4.178569 2.843340 4.073390 5.429812 5.621695 6.347133 4.682868 3.920757 2.551002 1.520661 3.878953 2.566454 4.381797 3.850188 0.000000 3.000065 5.212832 2.926880 6.252943 6.254315 7.477422 7.407845 4.384832 3.133386 2.558123 3.883147 1.515564 4.389242 2.560113 3.847687 5.105037 0.000000 6.520243 7.046970 5.016848 7.069572 8.297654 8.621192 9.323285 7.296365 6.146823 3.865812 2.571078 4.395572 1.521200 3.858274 2.536981 3.015035 5.909317 0.000000 5.377228 7.689057 5.047657 8.477043 8.858259 9.892157 10.056009 7.079693 5.637911 3.855847 4.381324 2.567711 3.856944 1.520426 2.533695 5.901762 2.996204 5.064548 0.000000 3.759281 2.147425 3.290757 1.103156 3.306409 2.246589 3.368557 2.572639 2.995238 4.366988 4.562906 5.589886 5.910645 6.720688 6.829178 3.771120 6.000252 6.650308 8.069207 0.000000 5.053669 2.129322 3.777699 1.105910 2.782828 2.211167 3.088347 3.379892 3.989234 4.810332 4.767115 6.154596 6.108444 7.235946 7.190034 3.661151 6.679273 6.661320 8.665193 1.787403 0.000000 5.721399 2.120104 4.382977 2.717189 1.106968 2.929300 2.199950 3.415773 4.525883 5.621165 6.022361 6.675280 7.371019 7.920201 8.192554 5.344627 6.746979 8.175261 9.164343 3.773476 2.698176 0.000000 4.983365 2.148807 4.197442 3.327813 1.102732 3.419945 2.246538 2.658651 3.951294 5.547865 6.340918 6.315402 7.692655 7.680991 8.252108 6.039092 5.992592 8.755547 8.735330 4.164678 3.820769 1.787308 0.000000 5.191850 3.105551 5.258826 2.225028 3.279646 1.103689 2.215478 3.430470 4.580903 6.540797 6.925528 7.626592 8.301922 8.883830 9.152487 6.137176 7.692830 9.066155 10.129819 2.426136 3.043848 3.933823 4.084044 0.000000 6.282368 3.317547 5.676802 2.214704 3.162830 1.104052 2.223162 4.286193 5.405652 6.894484 7.024500 8.140060 8.385927 9.331856 9.412603 5.961847 8.401753 8.949584 10.691549 2.875527 2.364535 3.296883 4.185416 1.778288 0.000000 6.650555 3.372722 6.050800 3.318773 2.222993 2.232623 1.103760 4.239625 5.698491 7.425397 7.885032 8.467623 9.293131 9.793554 10.129928 7.100380 8.378501 10.085341 11.010089 4.274907 3.666566 2.431016 2.794526 2.916190 2.400323 0.000000 5.418758 2.934789 5.399387 3.162930 2.201561 2.209853 1.104930 3.149658 4.685976 6.830621 7.533935 7.705429 8.949528 9.093615 9.613962 7.005101 7.408675 9.928653 10.192979 3.827768 3.975472 3.080399 2.460101 2.357518 3.010201 1.782659 0.000000 2.890969 2.125626 2.972553 3.388240 2.589907 3.903388 3.379575 1.106626 2.152224 4.313177 5.411237 4.840003 6.712294 6.264731 7.041396 5.495975 4.304913 7.978343 7.197800 3.639988 4.223597 3.538775 2.257551 4.115342 4.952528 4.357118 3.160613 0.000000 2.603567 2.193715 3.285772 2.636719 3.040588 3.013649 3.149428 1.110020 2.151233 4.599903 5.470233 5.341646 6.805004 6.694238 7.296013 5.309791 5.088505 7.936780 7.742521 2.495199 3.696511 4.039047 3.279364 2.836826 4.098610 4.248571 2.888150 1.783618 0.000000 3.196661 2.045774 1.036714 2.887793 3.263587 4.311584 4.467397 2.388903 2.003137 2.156409 2.764205 3.321100 4.137222 4.529567 4.822400 2.697464 3.776308 5.231112 5.857268 2.995211 3.016461 3.471869 3.579278 4.881332 5.016898 5.327899 4.939342 2.940539 3.346517 0.000000 6.302455 7.892694 5.322286 8.315279 9.162048 9.864656 10.324169 7.696649 6.280562 3.887882 3.431369 3.439012 2.167815 2.166397 1.097439 4.730291 4.723036 2.715147 2.710951 7.857111 8.198296 9.240975 9.330953 10.204725 10.441366 11.206225 10.709596 8.125579 8.371777 5.903679 0.000000 5.209397 3.956517 3.064989 3.963198 4.989885 5.461562 6.023549 4.743423 4.244895 3.008349 2.191525 4.326582 3.198007 4.908925 4.435705 1.109651 5.438255 3.568361 6.406317 3.966173 3.361340 4.706078 5.596152 6.151954 5.721861 6.659251 6.788199 5.452869 5.495508 2.566796 5.305908 0.000000 4.104238 3.515628 2.595945 3.189299 4.854860 4.715544 5.580807 3.973840 3.351182 2.754917 2.177443 4.144392 3.385785 4.871404 4.546922 1.105070 5.179946 3.940146 6.368592 2.731688 2.924467 4.916113 5.552733 5.132552 5.096845 6.389197 6.191467 4.913625 4.445134 2.455457 5.485436 1.780968 0.000000 5.565060 5.140656 3.907182 4.813054 6.362832 6.299432 7.172394 5.683472 4.914771 3.457103 2.182461 4.666778 2.696676 4.909977 4.094669 1.101622 6.002499 2.564344 6.397769 4.433279 4.283419 6.212174 7.044817 6.781035 6.502591 7.875343 7.874527 6.547792 6.217759 3.790679 4.789670 1.777407 1.784335 0.000000 2.401089 5.322006 3.208963 6.263267 6.419721 7.389067 7.391886 4.249753 2.965165 3.037075 4.363754 2.171172 4.924030 3.149951 4.408200 5.501271 1.105771 6.427107 3.474646 5.882133 6.832955 7.058428 6.181721 7.445136 8.366306 8.421108 7.266144 4.210306 4.736061 4.160690 5.261437 5.970313 5.385346 6.371340 0.000000 4.031391 6.212465 3.963445 7.311347 7.159505 8.522727 8.366647 5.401588 4.219373 3.445633 4.644179 2.178635 4.898057 2.701570 4.087937 5.969153 1.102391 6.381837 2.580578 7.093624 7.706787 7.611797 6.799675 8.755651 9.448325 9.306711 8.343141 5.199196 6.114707 4.746102 4.782278 6.259543 6.160668 6.816987 1.795340 0.000000 2.982819 4.508876 2.616932 5.717039 5.383868 6.852338 6.602882 3.738545 2.785315 2.729285 4.115348 2.168954 4.866229 3.401657 4.556678 5.119020 1.105254 6.361588 3.969787 5.640691 6.165470 5.875869 5.016468 7.144862 7.789480 7.527339 6.600477 3.477841 4.561428 3.269586 5.501251 5.259764 5.129450 6.122909 1.770019 1.788502 0.000000 7.272861 8.061724 5.892567 8.143533 9.310813 9.700409 10.374526 8.233462 7.003825 4.624042 3.476926 4.872169 2.171811 4.028821 2.615739 4.103119 6.358104 1.103399 4.970561 7.706074 7.756801 9.194102 9.713067 10.127531 10.047788 11.147568 10.953678 8.863787 8.881125 6.182412 2.324966 4.623021 5.016405 3.655915 6.894754 6.671809 6.922231 0.000000 6.579024 7.137842 5.279643 6.941670 8.445917 8.448018 9.316803 7.387654 6.271294 4.262634 2.927967 4.933739 2.190509 4.509506 3.259156 3.029446 6.434716 1.107415 5.738143 6.405856 6.533880 8.364075 9.007646 8.811153 8.717702 10.087472 9.922823 8.183957 7.897958 5.500680 3.453169 3.768588 3.757766 2.299535 6.799415 7.013655 6.901815 1.781705 0.000000 7.027040 6.992923 5.232012 7.000258 8.119132 8.529278 9.183851 7.453710 6.468843 4.238257 2.894913 4.923937 2.190385 4.535681 3.300082 2.970185 6.400851 1.106506 5.780254 6.729621 6.443869 7.851959 8.608503 9.089838 8.763003 9.851766 9.884904 8.116847 8.164421 5.233303 3.522577 3.194631 4.013113 2.464590 7.022518 6.882924 6.695147 1.783725 1.779715 0.000000 6.312953 8.587168 5.916472 9.283506 9.790426 10.742166 10.986631 8.047384 6.578716 4.616518 4.860698 3.476824 4.030350 2.172778 2.615548 6.357439 4.085320 4.974363 1.103532 8.834541 9.396902 10.042214 9.721781 10.986028 11.492734 11.932499 11.169948 8.229022 8.695325 6.691425 2.324137 6.900333 6.919387 6.689421 4.524773 3.670131 5.049718 4.644225 5.653401 5.741601 0.000000 5.793669 7.862408 5.329188 8.803261 8.897926 10.182455 10.183047 7.277536 5.948574 4.263521 4.913453 2.933071 4.494158 2.189313 3.245223 6.410030 3.016726 5.715819 1.107515 8.518018 8.988556 9.169851 8.657473 10.484390 11.001283 11.094386 10.306794 7.242450 8.026595 6.054981 3.433373 6.752752 6.913857 6.994983 3.687377 2.283611 3.820756 5.629216 6.503796 6.283545 1.783081 0.000000 5.076065 7.836825 5.249881 8.618330 9.030667 9.959137 10.129834 7.035832 5.574117 4.209795 4.911003 2.871212 4.544826 2.186023 3.305347 6.401223 2.931099 5.799415 1.105859 8.134973 8.934099 9.460238 8.875777 10.083040 10.819994 11.131680 10.155878 7.127589 7.577308 6.164798 3.533696 6.995620 6.704355 6.932363 3.064248 2.509219 4.004451 5.756167 6.331042 6.598102 1.785823 1.777784 0.000000 0.6933390 0.1965398 0.1640571 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11692 LenP2D= 36996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.304208545433 -807.335207999811 -0.030999454377 -807.589929155739 -0.254721155928 -806.773203713302 0.816725442437 -807.664916290122 -0.891712576821 -807.743100286634 -0.078183996512 -807.745029385774 -0.001929099140 -807.745150578526 -0.000121192752 -807.745198403710 -0.000047825184 -807.745201862325 -0.000003458615 -807.745193849701 0.000008012624 -807.745199448343 -0.000005598642 -807.745198541561 0.000000906783 -807.745199566519 -0.000001024958 -807.745199578900 -0.000000012380 -807.745199579209 -0.000000000310 -807.745199579293 -0.000000000084 -807.745199579290 0.000000000003 -807.745199579 18 8.042614751879e+02 -4.800263027368e+03 1.727822008377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.93436817e-01 -1.06423752e+00 3.49599888e-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 43 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016890878 0.055465525 -0.039575759 0.006249149 0.015142862 0.008054181 -0.004503091 -0.004721787 -0.004931037 -0.011489568 -0.011291730 -0.001436839 -0.007338938 -0.016139006 0.003902734 0.003679342 0.003792556 -0.009985123 0.011339889 0.000713968 0.003660512 0.001272767 -0.003934304 0.002996185 0.014405271 -0.044920356 0.039300483 0.006682410 -0.000037801 0.003624525 0.002238411 0.003921401 0.001290497 0.000542066 0.000204099 0.000149777 -0.006443773 -0.001038002 -0.000867791 -0.003626143 0.001863187 -0.001138772 0.000085182 -0.001157372 -0.000431346 0.007125929 -0.005700114 -0.006169481 0.005474724 0.011702065 0.001946066 -0.002787995 -0.007388218 -0.004206574 -0.004360781 0.008408139 0.001976393 -0.000978969 -0.000432701 0.004213696 0.002380116 0.001713717 -0.001910644 0.004001433 0.001630182 -0.000365182 -0.003745352 0.001101551 -0.000397827 -0.000099440 0.001207536 0.000343983 -0.000382389 -0.001150713 -0.001275792 0.000799488 -0.001422177 0.000726316 0.000120705 0.001623964 0.000293039 -0.001164120 -0.003527163 -0.003071835 -0.002715620 -0.000013611 -0.002231083 0.007585891 0.003590149 -0.002501313 -0.005038813 -0.000205367 -0.000994962 0.001784513 -0.006317280 0.003483681 0.002976376 0.002153893 0.002326152 -0.003090214 -0.002296231 -0.001168752 0.000069045 -0.000261792 0.001837060 -0.005029182 0.001324067 0.001282437 0.004394966 -0.002364906 0.002315731 -0.003515422 0.002409056 0.000480748 0.001660222 -0.002952646 -0.004949135 0.001341682 -0.005402395 0.000660084 -0.003144700 -0.002861833 -0.001896736 -0.000653471 0.002869822 0.004665168 0.000789282 0.004699763 -0.000023465 0.055465525 0.009285317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.761294733489 -807.761392121680 -0.000097388191 -807.761389991550 0.000002130130 -807.761392739493 -0.000002747943 -807.761255186179 0.000137553314 -807.761259706419 -0.000004520240 -807.761259540702 0.000000165718 -807.761259736761 -0.000000196060 -807.761259747553 -0.000000010791 -807.761259747911 -0.000000000359 -807.761259747980 -0.000000000069 -807.761259747960 0.000000000020 -807.761259748 12 8.035683389534e+02 -4.784377082532e+03 1.720204235857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721047 -14.013527 -14.009509 -9.987573 -9.930902 -9.929352 -9.928989 -9.928207 -9.903486 -9.903286 -9.901520 -9.899864 -9.898488 -9.897751 -9.888323 -9.885094 -9.883835 -9.880325 -9.868728 -0.932838 -0.861850 -0.838731 -0.766674 -0.714257 -0.712897 -0.682886 -0.663216 -0.649711 -0.642328 -0.631416 -0.597361 -0.567336 -0.552176 -0.531787 -0.528651 -0.503845 -0.478563 -0.460941 -0.453612 -0.434383 -0.425141 -0.423132 -0.404789 -0.394490 -0.380291 -0.373789 -0.371855 -0.364601 -0.358400 -0.353270 -0.348974 -0.345553 -0.341578 -0.338052 -0.334887 -0.333667 -0.327652 -0.321170 -0.315659 -0.313016 -0.310524 -0.306354 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0.841370 0.866405 0.874653 0.877035 0.882583 0.905454 0.921645 0.929663 0.949038 0.958012 0.965846 0.976839 0.992194 0.999779 1.009557 1.017259 1.043727 1.059767 1.064550 1.085252 1.090863 1.099099 1.117094 1.120593 1.125188 1.133350 1.143768 1.152354 1.161401 1.169092 1.180618 1.200176 1.213069 1.217745 1.237338 1.260811 1.266176 1.299345 1.326993 1.381196 1.388790 1.399057 1.408391 1.482937 1.507283 1.547286 1.732807 22.333131 22.446754 22.490952 22.580962 22.588305 22.597167 22.622210 22.634590 22.638431 22.648419 22.664303 22.667018 22.676108 22.724877 22.743275 22.854857 31.516996 31.546891 41.585432 29.117364 22.044257 22.049736 15.957229 15.956282 15.958157 15.955190 15.958117 15.958615 15.957958 15.954704 15.955315 15.954790 15.955258 15.955582 15.955898 15.953747 15.955857 15.955271 2.444780 1.754816 2.004213 1.537563 1.476763 1.463934 1.599667 1.435239 1.417650 1.549328 1.345750 1.545880 1.519920 1.559552 1.402013 1.416981 1.478541 1.569021 1.265559 1.195372 1.074184 1.144452 1.120959 1.188157 1.412148 0.969072 1.270834 1.161994 0.969060 1.100779 1.013743 1.437548 1.397181 1.207454 1.352598 1.297445 1.262897 1.193260 1.673842 1.227157 1.260409 1.314082 1.390189 1.188729 1.383839 1.402859 1.284707 1.693471 2.014772 1.640167 1.276093 1.968217 1.715667 1.460383 1.861428 1.189423 1.033739 1.217740 1.119343 1.473487 1.366113 1.276186 1.255868 1.294407 1.129867 1.221486 1.180005 1.287368 1.203510 1.075094 1.212511 1.214246 1.225411 1.095853 1.020087 1.168246 1.131535 1.075542 1.331487 1.264005 1.109535 1.296350 1.605752 1.370985 1.267556 1.310609 1.346663 1.393479 1.356666 1.450718 1.296571 1.270275 1.387894 1.049799 1.314050 1.315903 1.217528 1.507223 1.612709 1.509740 1.538943 1.736890 1.738652 1.761733 1.568649 1.839048 1.492888 1.657337 1.289338 1.812310 1.913713 2.235921 1.891121 2.317508 2.051782 1.984644 1.863201 2.222289 2.261088 2.475946 1.571216 2.186094 2.172909 2.104750 2.299866 2.260585 2.301774 1.910428 1.794842 1.752602 1.677111 1.772041 1.700014 2.572780 1.739313 1.999181 2.708264 1.828062 1.910495 2.060832 1.907339 3.153279 2.407080 2.771683 2.566238 2.200701 2.310807 2.210829 2.368070 2.243080 2.232080 2.627447 2.452666 2.592729 2.724332 2.847509 2.890020 2.836181 3.016829 2.903675 2.893752 2.863970 2.911317 2.819539 2.985846 3.020757 2.846063 2.880559 2.934027 2.761632 2.778602 2.575846 2.606157 2.695277 2.611684 2.787670 2.771906 2.625431 2.632955 2.722172 2.751080 2.749505 2.645566 2.653682 2.873288 2.714879 2.863153 2.831396 2.733705 3.007595 2.865544 2.707217 2.845510 2.691710 2.893391 2.900003 3.935131 2.992528 3.892346 5.179085 57.412863 57.409588 57.408698 57.411889 57.417314 57.384858 57.410342 57.394468 57.391518 57.398829 57.389631 57.390818 57.379691 57.395844 57.394261 57.389190 80.073218 80.071675 105.843920 8.035683389534D+02 PT7677.300S 2017-11-22T18:05:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.209918 -0.134143 -0.470586 -0.401943 -0.402793 -0.455758 -0.465421 -0.484272 0.150096 0.207753 0.140068 0.174841 0.432237 0.412858 -0.767619 -0.878015 -0.871117 -0.858187 -0.866193 0.247577 0.221005 0.222552 0.218062 0.234221 0.230092 0.232674 0.232209 0.230149 0.224582 0.327992 0.240981 0.239114 0.264102 0.240221 0.292498 0.236437 0.224796 0.236751 0.228969 0.226580 0.232833 0.227709 0.236005 0.00000 -9.92935 -9.92899 -9.92821 -9.90349 -9.90329 -9.90152 -9.89986 -9.89849 -9.89775 -9.88832 -9.88509 -9.88384 -9.88032 -9.86873 -0.93284 -0.86185 -0.83873 -0.76667 -0.71426 -0.71290 -0.68289 -0.66322 -0.64971 -0.64233 -0.63142 -0.59736 -0.56734 -0.55218 -0.53179 -0.52865 -0.50385 -0.47856 -0.46094 -0.45361 -0.43438 -0.42514 -0.42313 -0.40479 -0.39449 -0.38029 -0.37379 -0.37186 -0.36460 -0.35840 -0.35327 -0.34897 -0.34555 -0.34158 -0.33805 -0.33489 -0.33367 -0.32765 -0.32117 -0.31566 -0.31302 -0.31052 -0.30635 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72105 -14.01353 -14.00951 -9.98757 -9.93090 -9.92935 -9.92899 -9.92821 -9.90349 -9.90329 -9.90152 -9.89986 -9.89849 -9.89775 -9.88832 -9.88509 -9.88384 -9.88032 -9.86873 -0.93284 -0.86185 -0.83873 -0.76667 -0.71426 -0.71290 -0.68289 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S 1.13251 0.85920 0.97168 0.86159 1.29980 1.05087 1.03034 0.41831 0.26236 0.35888 1.15949 0.83081 0.83571 0.75610 1.11067 0.93986 0.93503 0.38154 0.11181 0.08754 1.15914 0.83109 0.81930 0.76259 0.96959 1.02503 1.12578 0.12680 0.19992 0.45682 1.17438 0.81416 0.73417 0.63897 0.87823 0.92280 0.81571 0.10152 0.22687 0.11011 1.17438 0.81417 0.73592 0.62769 0.79736 0.93858 0.88079 0.09062 0.23558 0.14031 1.17433 0.81425 0.72557 0.61693 0.84687 0.92578 0.87604 0.08818 0.22965 0.13718 1.17433 0.81427 0.72713 0.61032 0.88788 0.92436 0.83760 0.14247 0.24205 0.08375 1.17432 0.81408 0.73129 0.66788 0.89378 0.79210 0.95732 0.14449 0.04358 0.23376 1.17456 0.81406 0.78958 0.26641 0.89377 0.83459 0.74795 0.10572 0.08221 0.15353 1.17435 0.81386 0.75423 0.37523 0.79769 0.92058 0.85929 -0.04999 0.01688 0.12611 1.17436 0.81387 0.74787 0.44217 0.91008 0.86780 0.81109 -0.05951 0.01878 0.13135 1.17438 0.81382 0.75226 0.43368 0.91042 0.86361 0.80733 -0.05208 0.03153 0.10146 1.17439 0.81394 0.75278 0.40643 0.90979 0.86753 0.80515 -0.25886 -0.01010 0.14358 1.17439 0.81393 0.75380 0.40495 0.90553 0.86790 0.80636 -0.25496 -0.00473 0.13556 1.17438 0.81395 0.74946 0.56127 0.92519 0.87838 0.81551 0.25835 0.27676 0.27038 1.17418 0.81426 0.71834 0.75190 0.91762 0.90414 0.91174 0.22230 0.20940 0.23409 1.17417 0.81426 0.72031 0.74030 0.92526 0.90344 0.91039 0.20958 0.21607 0.21914 1.17420 0.81429 0.72226 0.73312 0.91813 0.89968 0.91137 0.26465 0.19613 0.21669 1.17419 0.81429 0.72234 0.73488 0.90558 0.90816 0.91624 0.23677 0.20947 0.22870 0.51566 0.25195 0.51745 0.25008 0.51648 0.26655 0.51654 0.24492 0.51548 0.25213 0.51474 0.26204 0.51398 0.26337 0.51582 0.25307 0.51056 0.25277 0.50950 0.25719 0.47303 0.16337 0.51823 0.25108 0.50822 0.26107 0.50997 0.24600 0.51310 0.24152 0.50191 0.21387 0.51414 0.26099 0.50969 0.27118 0.51287 0.25398 0.50882 0.26300 0.50937 0.26390 0.51310 0.25756 0.50880 0.26499 0.50876 0.25530 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 43 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.245537 -0.148557 -0.476059 -0.416936 -0.435403 -0.434768 -0.444154 -0.452589 0.137623 0.211775 0.142138 0.163595 0.395376 0.397257 -0.723608 -0.857956 -0.832932 -0.850522 -0.850633 0.232394 0.232471 0.216970 0.238541 0.232393 0.223217 0.222653 0.231112 0.236672 0.233317 0.363594 0.230687 0.230710 0.244023 0.245372 0.284217 0.224869 0.219133 0.233147 0.228176 0.226728 0.229341 0.226215 0.235939 0.00000 1.02998841e+00 -1.42772490e+00 3.84181956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6180 -3.6289 0.9765 4.5800 -96.4113 -120.3685 -114.5844 -3.6429 1.5153 7.4749 14.0434 -9.9138 -4.1296 -3.6429 1.5153 7.4749 21.8604 -106.2071 -29.7241 -10.1266 -25.3473 -6.5476 8.4922 -24.5486 1.8581 -7.6247 -6432.9186 -1739.7628 -736.9869 272.8876 95.5805 263.4856 -288.5093 70.9191 -306.6630 -1363.8487 -1252.6635 -400.6257 -68.6681 23.4512 107.6406 0 -807.7612597 8.254E-9 7.383E-5 10.440943,-7.3706743,-3.0702687,-2.7084198,1.1266135,5.557408 C01 [X(C16H24N2O1)] 1.0299884 -1.4277249 0.384182 @ 0.000033949 -0.000047140 0.000016927 0.000249066 0.000296521 -0.000073160 -0.000185944 0.000007696 0.000058417 -0.000059993 0.000068273 0.000280349 -0.000276298 -0.000080478 -0.000153413 -0.000056312 -0.000044907 -0.000124792 0.000061218 0.000054661 0.000075897 0.000147785 -0.000381366 -0.000018045 -0.000125632 0.000152026 -0.000002584 0.000023412 0.000000526 -0.000078399 -0.000005247 -0.000002609 -0.000018767 0.000043333 0.000019411 -0.000025985 0.000056705 0.000008940 0.000005306 -0.000048495 -0.000034639 -0.000009810 -0.000009457 0.000040643 0.000030929 -0.000024257 0.000007400 0.000000644 -0.000020445 -0.000002826 0.000056224 -0.000037074 -0.000001195 -0.000014129 -0.000011833 -0.000009511 0.000007806 -0.000001142 -0.000042675 -0.000045896 -0.000013575 0.000011296 -0.000011926 0.000008110 0.000008408 0.000002154 0.000036002 -0.000047608 0.000028247 -0.000005482 -0.000017257 0.000026503 0.000008430 0.000037868 -0.000033834 0.000029612 0.000042817 0.000009191 0.000043070 -0.000034364 0.000031071 -0.000019293 -0.000008084 0.000031823 -0.000036394 0.000023246 -0.000028248 0.000094325 -0.000061214 -0.000018977 0.000015705 -0.000000403 -0.000004448 0.000015079 0.000011766 -0.000003068 -0.000014788 0.000011384 -0.000019535 0.000055710 0.000005058 0.000031149 -0.000000171 -0.000011081 0.000009233 0.000042177 -0.000010319 -0.000003984 -0.000008651 0.000005147 0.000001293 0.000020633 0.000003006 -0.000018270 -0.000009268 0.000008946 0.000010260 -0.000022150 0.000017665 -0.000012110 0.000013387 0.000010516 0.000019529 0.000006711 -0.000004096 -0.000017128 -0.000012518 -0.000011450 0.000003555 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000216310 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3458.inp" -scrdir="/scratch/" chk=000216310-Freq.chk nprocshared=4 mem=3GB #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 000216310 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000627 0.000108 0.108118 0.026361 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.606023e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.8432670475 238 552 238 71 71 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 43 43 43 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680439 0.000000 2.367573 2.682145 0.000000 4.297032 1.501608 3.475217 0.000000 4.933134 1.495271 4.000794 2.350781 0.000000 5.295140 2.465780 4.879205 1.570742 2.460498 0.000000 5.558803 2.438395 5.097534 2.483992 1.559885 1.564218 0.000000 2.457908 1.491227 2.432706 2.490931 2.513062 3.245471 3.171894 0.000000 1.266937 2.522580 1.382891 3.313127 3.827717 4.449865 4.641362 1.548059 0.000000 3.019501 4.065120 1.434839 4.690226 5.367531 6.177689 6.497405 3.832122 2.530459 0.000000 4.150777 4.653594 2.445928 4.929932 5.964150 6.495570 7.034274 4.764082 3.616555 1.428017 0.000000 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8.834541 9.396902 10.042213 9.721780 10.986028 11.492734 11.932498 11.169948 8.229022 8.695324 6.691425 2.324137 6.900333 6.919386 6.689421 4.524772 3.670131 5.049718 4.644225 5.653401 5.741601 0.000000 5.793669 7.862408 5.329188 8.803261 8.897926 10.182455 10.183048 7.277537 5.948574 4.263520 4.913453 2.933071 4.494158 2.189312 3.245223 6.410030 3.016726 5.715819 1.107515 8.518018 8.988556 9.169850 8.657473 10.484390 11.001283 11.094386 10.306794 7.242450 8.026595 6.054982 3.433373 6.752752 6.913856 6.994983 3.687377 2.283611 3.820756 5.629217 6.503796 6.283545 1.783081 0.000000 5.076065 7.836824 5.249881 8.618330 9.030667 9.959137 10.129834 7.035833 5.574118 4.209794 4.911002 2.871211 4.544826 2.186023 3.305346 6.401223 2.931099 5.799414 1.105858 8.134974 8.934099 9.460237 8.875778 10.083040 10.819994 11.131680 10.155878 7.127589 7.577308 6.164798 3.533695 6.995619 6.704354 6.932363 3.064248 2.509219 4.004451 5.756167 6.331041 6.598102 1.785822 1.777783 0.000000 C16H24N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,6,7,4,5,15,8,13,14,11,12,9,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:43O1NNCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s3;s10;s10;s11;s12;s13s14;s11;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6933391 0.1965398 0.1640571 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= 13203 NPrTT= 66174 LenC2= 11692 LenP2D= 36996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.337273562863 -807.321285787891 0.015987774971 -807.581411186771 -0.260125398880 -806.893380472586 0.688030714186 -807.705352378436 -0.811971905850 -807.757616092174 -0.052263713739 -807.761044229100 -0.003428136925 -807.761213997743 -0.000169768644 -807.761251520803 -0.000037523059 -807.761255512959 -0.000003992156 -807.761218079572 0.000037433387 -807.761223839766 -0.000005760194 -807.761222773008 0.000001066758 -807.761223954276 -0.000001181268 -807.761223993290 -0.000000039014 -807.761223993792 -0.000000000502 -807.761223993967 -0.000000000175 -807.761223993984 -0.000000000017 -807.761223994 18 8.035683951258e+02 -4.784376989236e+03 1.720204103068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.29D+02 7.20D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 8.65D+01 1.98D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.72D-01 5.13D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.62D-05 4.51D-04. 62 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.12D-09 5.70D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.42D-13 5.89D-08. 1 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.61D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.719 -1.276 202.680 0.982 -0.594 128.374 376.355 -5.025 367.927 1.120 -17.956 233.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5028.600S 2017-11-22T18:26:21.000+01:00 -18.72104 -14.01352 -14.00951 -9.98756 -9.93090 -9.92935 -9.92901 -9.92821 -9.90349 -9.90329 -9.90152 -9.89987 -9.89850 -9.89776 -9.88832 -9.88510 -9.88384 -9.88032 -9.86873 -0.93283 -0.86185 -0.83873 -0.76667 -0.71426 -0.71290 -0.68289 -0.66322 -0.64971 -0.64233 -0.63142 -0.59736 -0.56734 -0.55218 -0.53179 -0.52865 -0.50384 -0.47856 -0.46094 -0.45361 -0.43438 -0.42514 -0.42313 -0.40479 -0.39449 -0.38029 -0.37379 -0.37186 -0.36460 -0.35840 -0.35327 -0.34897 -0.34555 -0.34158 -0.33806 -0.33489 -0.33367 -0.32765 -0.32117 -0.31566 -0.31302 -0.31053 -0.30635 -0.28802 -0.28752 -0.28048 -0.27706 -0.23087 -0.20206 -0.18909 -0.18884 -0.17884 -0.03119 -0.01624 0.00065 0.05273 0.06759 0.08371 0.09038 0.09593 0.09924 0.10125 0.10513 0.10890 0.10992 0.11771 0.11840 0.12204 0.13613 0.13870 0.14579 0.14883 0.15072 0.15349 0.15620 0.16374 0.16691 0.16918 0.17542 0.18230 0.18610 0.19048 0.19390 0.20026 0.20373 0.20503 0.21538 0.22181 0.22457 0.23329 0.24099 0.24561 0.25102 0.25791 0.26205 0.27083 0.27334 0.28044 0.28864 0.29226 0.29473 0.29981 0.30013 0.30560 0.31228 0.32237 0.32862 0.33178 0.33643 0.34837 0.35553 0.36249 0.36548 0.37894 0.37944 0.39212 0.39586 0.39952 0.40521 0.41061 0.41320 0.42084 0.43096 0.43186 0.43947 0.44453 0.45795 0.46107 0.46658 0.46858 0.47187 0.47815 0.48592 0.50826 0.51958 0.52454 0.53119 0.54872 0.56934 0.59441 0.60822 0.61764 0.64321 0.65574 0.66108 0.68748 0.70081 0.73382 0.75176 0.77474 0.79151 0.80751 0.82698 0.84138 0.86640 0.87464 0.87703 0.88257 0.90545 0.92165 0.92964 0.94902 0.95800 0.96586 0.97685 0.99219 0.99977 1.00954 1.01726 1.04373 1.05975 1.06455 1.08525 1.09083 1.09909 1.11709 1.12058 1.12519 1.13335 1.14376 1.15235 1.16139 1.16909 1.18061 1.20013 1.21305 1.21774 1.23732 1.26081 1.26613 1.29931 1.32699 1.38120 1.38879 1.39904 1.40837 1.48295 1.50727 1.54730 1.73281 22.33312 22.44676 22.49096 22.58096 22.58830 22.59717 22.62220 22.63459 22.63843 22.64842 22.66430 22.66702 22.67611 22.72487 22.74327 22.85485 31.51700 31.54690 41.58544 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 43 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.245623 -0.148471 -0.476074 -0.417021 -0.435481 -0.434774 -0.444192 -0.452581 0.137839 0.211674 0.142305 0.163613 0.395263 0.397372 -0.723682 -0.857913 -0.832848 -0.850559 -0.850670 0.232418 0.232476 0.216945 0.238601 0.232404 0.223224 0.222655 0.231126 0.236671 0.233311 0.363570 0.230705 0.230698 0.243967 0.245361 0.284165 0.224830 0.219086 0.233174 0.228195 0.226748 0.229349 0.226219 0.235924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.245623 -0.148471 -0.112504 0.047874 0.020065 0.020855 0.009589 0.017401 0.137839 0.211674 0.142305 0.163613 0.395263 0.397372 -0.492977 -0.137886 -0.104767 -0.162441 -0.159178 0.00000 1.18716535e+00 9.55183825e-01 -9.61910188e-01 2.48719356e+02 -1.27592842e+00 2.02679743e+02 9.81679723e-01 -5.94116616e-01 1.28374192e+02 -13.9877 -8.8521 -3.0310 -0.0001 0.0004 0.0005 18.5472 38.2129 50.8683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2469 37.9740 50.8282 54.4769 70.3410 79.6525 97.1982 110.4011 120.3218 132.0948 150.0022 158.6364 176.8986 192.0553 209.6533 282.1281 308.8525 328.0948 332.0637 343.3476 348.4353 358.1268 367.5735 427.2018 441.1581 487.6920 531.3455 548.8740 553.9438 584.7416 605.5732 622.6690 662.2977 675.0906 715.9896 762.8298 781.7517 813.8452 828.9407 837.2294 851.0970 877.6387 882.8054 909.4984 917.0069 936.9356 949.7591 971.5358 994.8020 1018.2598 1022.8617 1024.9774 1029.6787 1046.4216 1052.2479 1055.1484 1056.8480 1072.0043 1083.3758 1102.3859 1109.0586 1174.8568 1188.3883 1199.9661 1220.5164 1234.9414 1246.7406 1249.1163 1259.8705 1291.9159 1301.2033 1311.0352 1316.0602 1319.6040 1328.8250 1361.9453 1391.9355 1393.7156 1400.4216 1402.6112 1404.8025 1443.2880 1448.6175 1454.3982 1461.8793 1465.9890 1467.5721 1474.0064 1475.6472 1477.2798 1478.8663 1484.1468 1484.8260 1491.0583 1491.5152 1504.4419 1585.9123 1615.6552 1632.6106 2960.1923 2960.9460 2968.2882 2969.7331 2981.1347 2993.0581 2998.9984 3007.0191 3022.4739 3036.6595 3041.8196 3043.4039 3046.2778 3059.0819 3059.9335 3074.3134 3078.5450 3079.2811 3080.2805 3090.9389 3093.8829 3096.0639 3113.0691 3305.0050 3.0487 2.4633 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