Gaussian 09 GINC-KIMIK2025 CBGUSER 000222470 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24752.inp" -scrdir="/scratch/" chk=000222470.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 000222470 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 36 12 4 5 6 15 10 12 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 13 29 30 14 31 32 33 34 35 1.3827 0.9918 1.2077 1.5526 1.5428 1.5399 1.1194 1.539 1.5118 1.1245 1.5345 1.1073 1.1057 1.5343 1.1054 1.1098 1.5349 1.1061 1.1068 1.5348 1.1067 1.1064 1.1055 1.1073 1.5339 1.1101 1.108 1.5352 1.1079 1.1073 1.5268 1.1082 1.1076 1.0959 1.0963 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 14 14 31 13 13 13 33 33 34 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 6 15 6 15 15 10 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 14 31 32 31 32 32 33 34 35 34 35 35 112.9955 110.1482 112.7582 106.8598 110.5483 108.141 108.1943 112.4059 110.6533 107.6263 109.0685 108.7372 108.2388 110.8665 110.1647 110.2988 109.5716 109.9187 105.9009 110.9773 110.3198 110.1817 109.8376 109.896 105.4879 111.2037 109.7454 109.9343 109.9472 109.835 106.0448 111.4159 109.9478 109.6157 109.8081 109.8646 106.0464 111.1299 110.0344 109.7295 110.0341 109.666 106.1225 111.9465 109.8749 109.2416 110.0054 109.8291 105.7529 111.2621 110.1591 110.1977 109.6461 109.8038 105.6188 118.8833 109.3782 131.7383 111.5994 109.8443 109.977 109.6595 109.7106 105.8898 111.1636 111.6197 111.712 107.3361 107.4102 107.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 12 12 12 16 16 16 3 3 10 10 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 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 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 4 10 12 16 10 12 16 10 12 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 11 27 28 11 27 28 11 27 28 1 2 1 2 1 2 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 0.1268 179.9694 173.3296 -64.4584 53.6222 -62.6589 59.5532 177.6338 56.0882 178.3003 -63.6191 -178.126 60.4149 -56.138 56.5928 -64.8664 178.5808 -61.6829 176.858 60.3051 179.9045 57.9301 -58.1415 -56.3048 -178.2792 65.6492 61.9383 -60.0361 -176.1077 -165.0841 72.3778 -43.2134 71.8107 -50.7275 -166.3186 -46.0247 -168.5628 75.846 111.8065 -68.3783 -124.0486 55.7667 -5.8996 173.9156 -56.3212 -178.1944 65.5389 65.4859 -56.3872 -172.654 -178.531 59.5959 -56.6709 55.8428 -66.1347 177.6641 178.098 56.1205 -60.0807 -66.2778 171.7447 55.5435 55.5147 177.6457 -65.9446 177.2704 -60.5987 55.811 -66.4031 55.7278 172.1375 -55.2834 -177.4144 66.2132 66.7749 -55.3561 -171.7285 -176.9603 60.9086 -55.4638 -179.8148 -58.0008 58.1448 -57.3509 64.463 -179.3914 58.6521 -179.534 -63.3884 -179.7464 58.4126 -57.7487 58.142 -63.699 -179.8603 -57.4779 -179.3189 64.5198 -179.9405 -60.1295 60.0919 -57.9929 61.8182 -177.9604 57.9083 177.7194 -62.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7602 LenP2D= 25084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.34D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00256 0.00301 0.00320 0.00412 0.00456 0.00472 0.00556 0.00585 0.01793 0.01849 0.01917 0.03257 0.03436 0.03471 0.03489 0.03669 0.03877 0.04012 0.04148 0.04328 0.04639 0.04721 0.04765 0.04776 0.04790 0.04817 0.04828 0.05018 0.05474 0.05489 0.05561 0.05587 0.05916 0.06012 0.06448 0.08033 0.08047 0.08083 0.08119 0.08153 0.08310 0.08332 0.08375 0.08393 0.08633 0.12026 0.12088 0.12199 0.12245 0.12267 0.14282 0.15326 0.16000 0.16004 0.16103 0.16298 0.17015 0.17860 0.18474 0.21087 0.21896 0.21965 0.22286 0.23187 0.25722 0.27148 0.27249 0.27762 0.28350 0.28751 0.28811 0.28972 0.29024 0.29424 0.30264 0.30793 0.31293 0.31698 0.32202 0.32641 0.32796 0.32819 0.32821 0.32844 0.32854 0.32871 0.32893 0.32928 0.32955 0.32983 0.33017 0.33043 0.33090 0.33291 0.33745 0.34118 0.34180 0.34784 0.47939 0.49086 0.87635 RFO step: Lambda=-3.08528048D-07. 1 2 0.00105122 0.00000067 0.00000074 0.00000063 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 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 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 2.65842 1.88396 2.36796 2.97152 2.93196 2.93009 2.10394 2.93349 2.87315 2.09260 2.92341 2.09659 2.09347 2.92678 2.09058 2.09320 2.92388 2.09274 2.09775 2.92346 2.09829 2.09251 2.09280 2.09704 2.91969 2.09074 2.09595 2.92082 2.09691 2.09794 2.91719 2.09549 2.09668 2.08899 2.09067 2.09085 1.89932 1.95478 1.99537 1.83023 1.92605 1.87490 1.87429 1.96791 1.93915 1.86475 1.91951 1.90435 1.86418 1.94636 1.90871 1.91978 1.89976 1.92781 1.85918 1.93886 1.92633 1.91115 1.91192 1.91433 1.85959 1.93992 1.91903 1.90875 1.92525 1.90637 1.86281 1.94936 1.90652 1.91587 1.90282 1.92393 1.86319 1.93748 1.92496 1.90502 1.92444 1.90518 1.86516 1.97898 1.90764 1.88836 1.90711 1.90841 1.87021 1.96761 1.91399 1.91269 1.90127 1.90770 1.85728 2.11079 1.95410 2.21829 1.97082 1.90354 1.90569 1.91284 1.91224 1.85510 1.94620 1.93704 1.93748 1.88078 1.88158 1.87798 0.01547 -3.12361 3.05809 -1.06108 0.96611 -1.01785 1.14616 -3.10983 1.03017 -3.08901 -1.06181 -3.05645 1.12467 -0.91138 0.98239 -1.11967 3.12746 -1.05575 3.12537 1.08932 3.08674 0.96244 -1.07935 -0.97437 -3.09867 1.14272 1.06415 -1.06015 -3.10194 -2.88874 1.26222 -0.76871 1.21965 -0.91258 -2.94351 -0.81975 -2.95198 1.30027 1.77926 -1.35964 -2.31264 0.83165 -0.24829 2.89600 -0.97893 -3.11582 1.12732 1.12838 -1.00852 -3.04856 -3.11940 1.02689 -1.01316 0.97336 -1.13301 3.11279 3.10604 0.99968 -1.03771 -1.14188 3.03495 0.99756 0.95964 3.09794 -1.14113 3.09294 -1.05195 0.99216 -1.14801 0.99029 3.03440 -0.96129 -3.09989 1.13939 1.14724 -0.99136 -3.03527 -3.09611 1.04848 -0.99543 3.12494 -1.03666 0.99606 -1.02572 1.09586 3.12858 1.01620 3.13778 -1.11268 -3.12796 1.02415 -0.99611 1.02645 -1.10462 -3.12489 -0.99627 -3.12734 1.13558 -3.14040 -1.04333 1.04440 -1.01457 1.08251 -3.11295 1.01461 3.11169 -1.08377 0.00030 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00017 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00000 0.00000 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00004 0.00004 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 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0.00017 -0.00002 0.00006 -0.00017 0.00000 -0.00005 0.00013 -0.00006 -0.00007 0.00001 0.00002 -0.00004 0.00038 -0.00050 0.00011 0.00009 -0.00007 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00025 -0.00019 -0.00064 -0.00107 -0.00133 -0.00067 -0.00110 -0.00136 -0.00086 -0.00129 -0.00156 -0.00094 -0.00120 -0.00107 -0.00067 -0.00093 -0.00079 -0.00099 -0.00125 -0.00112 0.00035 0.00007 0.00020 0.00031 0.00003 0.00016 0.00072 0.00045 0.00057 -0.00052 -0.00040 -0.00037 -0.00028 -0.00016 -0.00013 0.00002 0.00014 0.00017 -0.00071 -0.00065 -0.00100 -0.00094 -0.00078 -0.00072 0.00044 0.00032 0.00035 0.00060 0.00048 0.00051 0.00054 0.00041 0.00045 0.00008 0.00008 0.00002 0.00016 0.00016 0.00010 0.00017 0.00017 0.00011 -0.00002 0.00006 0.00009 0.00012 0.00020 0.00023 0.00011 0.00018 0.00021 -0.00017 -0.00015 -0.00019 -0.00006 -0.00004 -0.00008 -0.00007 -0.00004 -0.00009 0.00146 0.00151 0.00139 0.00142 0.00148 0.00136 0.00127 0.00133 0.00121 0.00001 0.00000 0.00008 -0.00002 -0.00002 0.00006 0.00001 0.00001 0.00009 0.00007 0.00008 0.00005 0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00065 -0.00001 -0.00007 -0.00003 -0.00012 -0.00005 -0.00008 -0.00011 0.00067 -0.00013 -0.00001 -0.00005 0.00012 -0.00001 0.00004 0.00010 -0.00003 0.00002 0.00008 0.00012 0.00002 0.00004 0.00003 0.00006 0.00007 0.00002 0.00004 -0.00002 0.00005 0.00008 -0.00002 0.00004 0.00006 0.00011 0.00013 0.00013 -0.00014 0.00009 -0.00026 -0.00036 0.00015 0.00025 0.00015 -0.00020 0.00010 0.00019 -0.00030 0.00053 -0.00029 0.00010 -0.00007 -0.00012 0.00020 -0.00015 0.00004 0.00012 -0.00018 -0.00007 0.00020 -0.00018 0.00010 0.00014 -0.00005 -0.00017 0.00003 -0.00007 0.00011 -0.00018 0.00019 -0.00007 -0.00005 0.00008 0.00004 -0.00006 -0.00009 0.00006 0.00014 -0.00013 0.00009 0.00016 0.00000 -0.00006 -0.00014 -0.00003 0.00007 0.00006 -0.00005 -0.00009 0.00003 0.00003 0.00003 0.00034 -0.00035 0.00002 0.00003 -0.00008 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00002 0.00004 0.00002 0.00001 -0.00004 -0.00064 -0.00130 -0.00178 -0.00196 -0.00124 -0.00172 -0.00190 -0.00143 -0.00191 -0.00210 -0.00072 -0.00098 -0.00092 -0.00056 -0.00082 -0.00076 -0.00096 -0.00123 -0.00117 0.00016 -0.00005 -0.00003 0.00020 -0.00002 0.00000 0.00066 0.00045 0.00047 0.00026 0.00033 0.00028 0.00051 0.00058 0.00053 0.00073 0.00079 0.00075 -0.00013 -0.00078 -0.00054 -0.00119 -0.00024 -0.00089 0.00037 0.00027 0.00027 0.00047 0.00038 0.00037 0.00055 0.00045 0.00045 0.00013 0.00018 0.00006 0.00012 0.00017 0.00005 0.00026 0.00031 0.00019 0.00006 0.00013 0.00022 0.00012 0.00018 0.00028 0.00023 0.00029 0.00039 -0.00023 -0.00016 -0.00028 -0.00013 -0.00007 -0.00019 -0.00007 0.00000 -0.00012 0.00144 0.00147 0.00142 0.00145 0.00148 0.00144 0.00143 0.00147 0.00142 0.00013 0.00015 0.00016 0.00014 0.00016 0.00017 0.00007 0.00010 0.00011 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 2.65907 1.88395 2.36789 2.97149 2.93184 2.93004 2.10386 2.93337 2.87382 2.09247 2.92340 2.09653 2.09359 2.92678 2.09062 2.09330 2.92385 2.09276 2.09783 2.92358 2.09831 2.09256 2.09283 2.09709 2.91976 2.09076 2.09599 2.92079 2.09695 2.09801 2.91717 2.09553 2.09674 2.08911 2.09080 2.09099 1.89917 1.95487 1.99510 1.82986 1.92620 1.87515 1.87444 1.96771 1.93924 1.86494 1.91920 1.90489 1.86389 1.94646 1.90864 1.91966 1.89995 1.92766 1.85922 1.93898 1.92615 1.91108 1.91212 1.91415 1.85969 1.94006 1.91898 1.90858 1.92528 1.90631 1.86292 1.94918 1.90672 1.91580 1.90277 1.92401 1.86323 1.93741 1.92487 1.90507 1.92458 1.90505 1.86525 1.97913 1.90764 1.88830 1.90697 1.90838 1.87028 1.96767 1.91393 1.91260 1.90130 1.90773 1.85731 2.11113 1.95375 2.21831 1.97085 1.90346 1.90571 1.91284 1.91224 1.85512 1.94614 1.93702 1.93749 1.88082 1.88159 1.87798 0.01544 -3.12425 3.05679 -1.06286 0.96415 -1.01909 1.14445 -3.11173 1.02873 -3.09092 -1.06391 -3.05717 1.12369 -0.91230 0.98183 -1.12049 3.12670 -1.05671 3.12415 1.08815 3.08690 0.96239 -1.07938 -0.97417 -3.09869 1.14273 1.06481 -1.05970 -3.10147 -2.88847 1.26255 -0.76843 1.22016 -0.91200 -2.94298 -0.81902 -2.95119 1.30102 1.77913 -1.36042 -2.31318 0.83045 -0.24853 2.89511 -0.97856 -3.11556 1.12758 1.12886 -1.00814 -3.04819 -3.11885 1.02734 -1.01271 0.97349 -1.13283 3.11285 3.10617 0.99985 -1.03766 -1.14161 3.03525 0.99775 0.95970 3.09807 -1.14091 3.09305 -1.05176 0.99244 -1.14778 0.99059 3.03479 -0.96151 -3.10005 1.13911 1.14710 -0.99143 -3.03546 -3.09617 1.04847 -0.99555 3.12638 -1.03519 0.99748 -1.02427 1.09734 3.13002 1.01763 3.13924 -1.11127 -3.12784 1.02430 -0.99595 1.02658 -1.10446 -3.12472 -0.99620 -3.12725 1.13568 -3.14035 -1.04328 1.04445 -1.01459 1.08249 -3.11297 1.01462 3.11170 -1.08376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000028 0.005902 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.004432e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 36 12 4 5 6 15 10 12 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 13 29 30 14 31 32 33 34 35 1.4068 0.997 1.2531 1.5725 1.5515 1.5505 1.1134 1.5523 1.5204 1.1074 1.547 1.1095 1.1078 1.5488 1.1063 1.1077 1.5473 1.1074 1.1101 1.547 1.1104 1.1073 1.1075 1.1097 1.545 1.1064 1.1091 1.5456 1.1096 1.1102 1.5437 1.1089 1.1095 1.1054 1.1063 1.1064 -DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 14 14 31 13 13 13 33 33 34 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 6 15 6 15 15 10 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 14 31 32 31 32 32 33 34 35 34 35 35 108.823 112.0005 114.326 104.8642 110.3543 107.4238 107.3888 112.7527 111.1049 106.8424 109.9796 109.1114 106.8096 111.5184 109.3609 109.9952 108.8481 110.4552 106.5233 111.0886 110.3703 109.501 109.545 109.6828 106.5465 111.1493 109.9524 109.3636 110.3085 109.2272 106.7314 111.6903 109.2358 109.7715 109.0236 110.233 106.7531 111.0092 110.292 109.1494 110.2622 109.1589 106.8656 113.3869 109.2995 108.1949 109.2692 109.344 107.1552 112.736 109.6635 109.5888 108.9347 109.3032 106.4142 120.9394 111.9619 127.0985 112.9195 109.0647 109.188 109.5975 109.5635 106.2894 111.5089 110.9844 111.0092 107.7607 107.8065 107.6001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 12 12 12 16 16 16 3 3 10 10 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 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 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 4 10 12 16 10 12 16 10 12 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 11 27 28 11 27 28 11 27 28 1 2 1 2 1 2 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 0.8865 -178.9698 175.2157 -60.7956 55.3542 -58.3184 65.6703 -178.1799 59.0243 -176.987 -60.8373 -175.1217 64.439 -52.2182 56.2869 -64.1524 179.1904 -60.49 179.0707 62.4135 176.857 55.1436 -61.8424 -55.8273 -177.5408 65.4732 60.9713 -60.7421 -177.7281 -165.5124 72.3199 -44.0441 69.8806 -52.287 -168.651 -46.9682 -169.1358 74.5002 101.9439 -77.9016 -132.5046 47.65 -14.2261 165.9284 -56.0884 -178.5236 64.5905 64.6514 -57.7838 -174.6697 -178.7286 58.8362 -58.0497 55.7692 -64.9165 178.3497 177.9632 57.2774 -59.4564 -65.4247 173.8895 57.1557 54.9832 177.4988 -65.3822 177.2122 -60.2722 56.8468 -65.7761 56.7396 173.8586 -55.0776 -177.6105 65.2822 65.7319 -56.801 -173.9083 -177.3938 60.0733 -57.034 179.0459 -59.3964 57.0701 -58.7696 62.788 179.2546 58.2237 179.7814 -63.7521 -179.2192 58.6797 -57.0731 58.811 -63.2901 -179.0429 -57.0823 -179.1835 65.0637 -179.9319 -59.7783 59.8396 -58.1305 62.0231 -178.3589 58.133 178.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232372 0.000000 3.400203 3.187041 0.000000 2.363162 2.484962 1.552625 0.000000 3.399642 3.749977 1.542790 2.537917 0.000000 4.208064 3.105307 1.539862 2.575185 2.533594 0.000000 4.889310 4.963489 2.534022 3.904406 1.534469 2.962162 0.000000 5.479848 4.493247 2.533123 3.929259 2.960277 1.534262 2.531808 0.000000 5.489806 4.921509 2.966993 4.415094 2.532612 2.535626 1.534873 1.534848 0.000000 3.472621 3.065521 2.569183 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3.332870 3.865728 1.551526 2.589937 0.000000 4.280873 3.278698 1.550539 2.624024 2.546553 0.000000 4.841536 5.144343 2.561492 3.963787 1.547001 2.988070 0.000000 5.535023 4.714470 2.555593 3.983616 2.975213 1.548787 2.550217 0.000000 5.513290 5.167988 2.998956 4.490739 2.552335 2.561859 1.547250 1.547028 0.000000 3.611549 3.006669 2.602019 1.552334 3.975908 3.134611 5.157769 4.538829 5.448151 0.000000 3.881267 3.628320 3.973615 2.588613 5.156398 4.644044 6.475532 6.074734 6.909344 1.545035 0.000000 1.406774 1.253068 2.550684 1.520404 3.063712 3.157041 4.516307 4.576845 4.893392 2.516792 3.141434 0.000000 5.378319 4.771522 5.160969 3.966557 6.497030 5.573719 7.698597 6.936513 7.981834 2.573324 1.545629 4.537374 0.000000 6.135952 5.798789 6.501671 5.163365 7.721168 7.032135 9.011101 8.428355 9.401786 3.953884 2.574957 5.551298 1.543708 0.000000 4.233847 4.236369 1.113355 2.147187 2.163629 2.162303 2.776249 2.771867 3.337498 2.768670 4.104936 3.464821 5.138400 6.493171 0.000000 2.397132 3.304483 2.169772 1.107358 2.753630 3.538930 4.168426 4.723342 5.022357 2.182109 2.733565 2.124066 4.196932 5.190191 2.432578 0.000000 2.861995 3.366278 2.186201 2.862939 1.109466 2.815509 2.175567 3.375614 2.820837 4.317442 5.408712 2.742786 6.802246 7.971965 3.085820 3.150029 0.000000 3.229196 4.365282 2.193160 2.774349 1.107816 3.510371 2.195068 3.987515 3.516628 4.212446 5.156854 3.332266 6.569264 7.655641 2.512441 2.477363 1.776876 0.000000 4.794883 3.475512 2.195956 2.846725 3.511848 1.106288 3.990441 2.183813 3.514548 2.760040 4.264122 3.503132 4.926562 6.439900 2.504552 3.834187 3.830356 4.359855 0.000000 3.952409 2.632980 2.185817 2.885506 2.827835 1.107675 3.406572 2.186624 2.850492 3.513010 4.888169 2.841154 5.875356 7.263608 3.084191 3.870420 2.644013 3.832432 1.774484 0.000000 5.202256 5.779805 3.520085 4.771193 2.188341 3.991967 1.107430 3.513127 2.193124 6.089861 7.322323 5.135004 8.623676 9.874523 3.788976 4.845617 2.496846 2.527507 5.037964 4.232697 0.000000 5.475746 5.842225 2.837955 4.255586 2.182722 3.403718 1.110083 2.833807 2.181172 5.282844 6.587681 5.112255 7.719425 9.035271 2.594554 4.329916 3.091560 2.514733 4.227405 4.089083 1.779467 0.000000 6.123673 5.450837 2.831844 4.275025 3.391321 2.182843 2.830468 1.110366 2.178542 4.652631 6.176916 5.168455 6.925073 8.428594 2.588852 4.888814 4.062935 4.229364 2.494838 3.097537 3.841709 2.661894 0.000000 6.276234 5.118031 3.514135 4.801377 3.979130 2.187495 3.512516 1.107311 2.191872 5.181893 6.711978 5.228399 7.439103 8.954303 3.784124 5.650821 4.198889 5.033360 2.515656 2.503667 4.357923 3.843995 1.779849 0.000000 6.590032 6.259255 4.001100 5.535333 3.514632 3.521794 2.192935 2.192358 1.107460 6.430006 7.913085 5.998812 8.928599 10.373090 4.152958 6.018620 3.832634 4.361865 4.353253 3.859598 2.539704 2.501811 2.498502 2.536564 0.000000 5.315150 4.859799 3.415621 4.714248 2.831709 2.841960 2.179881 2.179809 1.109703 5.755246 7.161950 4.763770 8.288191 9.671369 4.034136 5.317687 2.647266 3.838316 3.844101 2.682362 2.501337 3.092979 3.091317 2.501252 1.780735 0.000000 4.004579 2.694139 2.941915 2.183818 4.367359 2.905584 5.442800 4.354345 5.426837 1.106371 2.177018 2.692228 2.804754 4.246668 3.284823 3.087400 4.554506 4.832553 2.297379 3.103382 6.407543 5.680262 4.597540 4.780827 6.401957 5.622278 0.000000 4.489691 4.004356 2.701957 2.171436 4.154688 3.238443 5.109969 4.395834 5.412139 1.109129 2.180035 3.457133 2.802701 4.237987 2.417276 2.594007 4.737765 4.366753 2.743668 3.915536 6.110692 5.008970 4.243258 5.074971 6.282939 5.917280 1.782728 0.000000 3.404603 3.130843 4.348922 2.833769 5.367273 4.955908 6.790752 6.469456 7.198829 2.184539 1.109635 2.808338 2.175619 2.803929 4.724881 3.023235 5.396576 5.379649 4.681348 4.955898 7.554256 7.064401 6.742975 7.058511 8.257863 7.286856 2.529637 3.098231 0.000000 3.946872 4.300202 4.184706 2.814611 5.186815 5.155503 6.520616 6.496043 7.183367 2.183983 1.110180 3.535399 2.180810 2.796328 4.166141 2.503834 5.541358 4.954740 4.916387 5.496359 7.296179 6.532315 6.507280 7.260626 8.162531 7.510873 3.094895 2.537818 1.777640 0.000000 5.651582 4.581799 5.342937 4.255615 6.746626 5.450227 7.895523 6.819557 7.970087 2.801996 2.176755 4.638527 1.108887 2.181966 5.436599 4.733568 6.957858 6.986223 4.684483 5.641735 8.854161 7.999886 6.890601 7.167471 8.911301 8.199043 2.577239 3.132215 2.520826 3.093074 0.000000 5.999878 5.445323 5.201541 4.239587 6.599553 5.617833 7.656767 6.828520 7.944104 2.791501 2.178820 5.111684 1.109513 2.181994 4.948188 4.422236 7.067761 6.664076 4.900351 6.109655 8.629575 7.525540 6.642128 7.347998 8.809782 8.388056 3.118452 2.562196 3.090887 2.540881 1.775060 0.000000 7.193016 6.677902 7.352135 6.100957 8.649631 7.759201 9.876825 9.107348 10.183519 4.771273 3.538355 6.527382 2.203725 1.105447 7.280742 6.191390 8.930763 8.632845 7.055843 8.020492 10.784362 9.857067 9.051415 9.559329 11.120669 10.482053 4.933716 4.925001 3.817693 3.814875 2.530081 2.529882 0.000000 5.887715 5.543583 6.777408 5.331319 7.904451 7.281267 9.280371 8.755557 9.656857 4.282627 2.841510 5.412817 2.197777 1.106334 6.938542 5.387219 8.006069 7.847063 6.760285 7.350223 10.088399 9.426563 8.887905 9.254572 10.678093 9.805818 4.475166 4.808310 2.617706 3.154196 2.547636 3.108304 1.786650 0.000000 6.223614 6.279563 6.665264 5.317712 7.777778 7.407966 9.076247 8.762312 9.634830 4.275294 2.842411 5.824891 2.198165 1.106432 6.560099 5.113201 8.101497 7.559032 6.912373 7.716925 9.889946 9.024490 8.695355 9.395757 10.592601 9.964810 4.808953 4.455628 3.172507 2.610313 3.108385 2.548335 1.787250 1.785616 0.000000 0.996951 2.376349 4.176552 3.288761 4.033948 4.847702 5.463146 6.086420 6.002914 4.353573 4.536578 1.969247 5.956139 6.621515 5.109694 3.380844 3.339588 4.024011 5.368252 4.312226 5.728775 6.212348 6.790629 6.719797 7.074009 5.630808 4.570339 5.311855 3.867831 4.704309 6.117884 6.684806 7.660605 6.223571 6.783714 0.000000 1.1274526 0.3153732 0.2825522 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= 180 180 180 180 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7582 LenP2D= 24954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.697122866776 -619.847225350139 -0.150102483363 -620.023212142741 -0.175986792602 -619.095463660659 0.927748482082 -620.000033167949 -0.904569507290 -620.112507861781 -0.112474693832 -620.112770445398 -0.000262583617 -620.112960098808 -0.000189653411 -620.112971273440 -0.000011174632 -620.112912196829 0.000059076611 -620.112912455749 -0.000000258921 -620.112912401452 0.000000054298 -620.112912542466 -0.000000141015 -620.112912557361 -0.000000014894 -620.112912557778 -0.000000000417 -620.112912557831 -0.000000000053 -620.112912557837 -0.000000000006 -620.112912558 17 6.173729107136e+02 -3.359700550249e+03 1.164557679306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27408101e-03 6.60540642e-02 5.27644018e-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 8 8 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 -0.002670977 -0.019805186 0.024806623 0.003407028 0.012931388 -0.070554883 -0.000515395 -0.002687220 0.001752649 -0.001326909 0.007127028 0.008545191 0.001234538 0.000609449 0.004108400 -0.001766554 0.002217144 -0.004898243 0.006184127 -0.004993093 0.003382402 0.002065248 0.004341396 -0.006270714 0.006662476 0.002166539 -0.000708455 -0.000387475 0.002654438 -0.002393600 0.000030853 0.003413595 -0.002534165 -0.004024252 -0.009626731 0.055582485 -0.000668536 -0.000192516 -0.000791134 -0.005700658 0.002620536 -0.001066748 -0.000172606 -0.003535335 -0.002573755 0.001744173 0.001899576 -0.011414807 0.000246008 0.000042283 -0.001995425 -0.001636153 -0.000220765 0.001452744 -0.000477417 0.001307627 0.000218498 0.001223368 0.001056403 0.002535820 0.001181104 -0.000785671 0.000556162 -0.001142613 0.002071317 0.000539797 -0.000076761 0.000921278 0.002483576 0.000293840 0.000521692 -0.000986850 0.001536830 0.000850973 0.000206256 -0.001277652 -0.001470962 -0.000719770 -0.000999272 -0.001842743 0.001324900 0.000116237 -0.000373016 0.002032434 -0.000552374 -0.000167933 -0.001546088 0.000397889 0.000828800 0.001748836 0.000864825 -0.000713284 -0.000548173 0.001080456 0.000426294 0.001172699 -0.005511767 0.003833669 -0.001340148 -0.000220602 -0.005537960 -0.003554925 0.000309616 -0.001208797 0.006742598 0.000549359 0.001319785 -0.005294187 0.070554883 0.009720498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.121230849457 -620.121282366960 -0.000051517503 -620.121282603279 -0.000000236319 -620.121282663517 -0.000000060238 -620.121282710011 -0.000000046495 -620.121282723356 -0.000000013345 -620.121282723458 -0.000000000101 -620.121282723509 -0.000000000051 -620.121282723495 0.000000000014 -620.121282723 9 6.168538492494e+02 -3.336062571099e+03 1.153049627900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807286 -18.762622 -10.030798 -9.915672 -9.905738 -9.893424 -9.888133 -9.887822 -9.886532 -9.886043 -9.885073 -9.884512 -9.881597 -9.878537 -1.011778 -0.930634 -0.760391 -0.728066 -0.699173 -0.661958 -0.654328 -0.624559 -0.575265 -0.545680 -0.537938 -0.513588 -0.503395 -0.491586 -0.446038 -0.422163 -0.413982 -0.408428 -0.395477 -0.386003 -0.379421 -0.371345 -0.365523 -0.358442 -0.353405 -0.332295 -0.328621 -0.326539 -0.322146 -0.304498 -0.297154 -0.293037 -0.291780 -0.283540 -0.280795 -0.275821 -0.271133 -0.268603 -0.252265 -0.248398 -0.226465 -0.049954 0.040005 0.085131 0.086608 0.096812 0.103022 0.106482 0.111737 0.114437 0.123730 0.129031 0.131460 0.138125 0.146683 0.148183 0.160591 0.166562 0.168447 0.173917 0.179473 0.184652 0.186907 0.193005 0.196120 0.200700 0.203212 0.208617 0.211938 0.219662 0.224305 0.225643 0.237389 0.245474 0.246518 0.257070 0.261733 0.267024 0.278903 0.297142 0.298755 0.305689 0.311629 0.316141 0.319519 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2.854228 3.084477 2.954211 3.063693 3.015382 3.110071 2.925374 3.088758 2.875652 2.835964 2.894703 3.028853 2.606981 3.040138 2.707965 2.786809 2.640201 2.637731 2.631587 2.687146 2.600980 2.696336 2.575812 2.766384 2.662840 2.737913 2.682045 2.714625 2.770243 2.749874 2.798221 2.885533 2.948263 3.243307 4.581401 5.220995 57.409699 57.409007 57.417726 57.412678 57.412186 57.409042 57.391088 57.364118 57.392530 57.382102 57.383404 57.384352 105.853418 105.839647 6.168538492494D+02 PT1704.300S 2017-11-30T17:29:37.000+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 O O 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 -0.424551 -0.205820 -0.053709 -0.101699 -0.444313 -0.470743 -0.417078 -0.417668 -0.389302 -0.480779 -0.364909 0.101346 -0.359127 -0.713029 0.205872 0.235628 0.212406 0.202248 0.213484 0.240843 0.198567 0.195062 0.190622 0.200824 0.197980 0.194927 0.232771 0.207161 0.209334 0.193633 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80729 -18.76262 -10.03080 -9.91567 -9.90574 -9.89342 -9.88813 -9.88782 -9.88653 -9.88604 -9.88507 -9.88451 -9.88160 -9.87854 -1.01178 -0.93063 -0.76039 -0.72807 -0.69917 -0.66196 -0.65433 -0.62456 -0.57527 -0.54568 -0.53794 -0.51359 -0.50339 -0.49159 -0.44604 -0.42216 -0.41398 -0.40843 -0.39548 -0.38600 -0.37942 -0.37135 -0.36552 -0.35844 -0.35341 -0.33230 -0.32862 -0.32654 -0.32215 -0.30450 -0.29715 -0.29304 -0.29178 -0.28354 -0.28080 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85932 0.95568 0.89458 1.26009 0.98959 1.18763 0.51478 0.20988 0.41504 1.13253 0.85915 0.97605 0.85156 1.01931 1.30524 1.05198 0.37709 0.46091 0.20475 1.17437 0.81405 0.72156 0.60310 0.83808 0.87495 0.88557 -0.01734 0.06420 0.07200 1.17430 0.81397 0.72219 0.63507 0.88023 0.85459 0.89949 0.02420 0.01431 0.10367 1.17429 0.81418 0.72100 0.64304 0.86180 0.88326 0.91384 0.06306 0.14603 0.21852 1.17427 0.81420 0.71976 0.64714 0.88097 0.90628 0.87748 0.10888 0.20053 0.13522 1.17430 0.81423 0.72193 0.63201 0.87590 0.89827 0.87793 0.11886 0.16588 0.13002 1.17430 0.81423 0.72179 0.63253 0.85642 0.88225 0.91306 0.06423 0.15707 0.19179 1.17431 0.81428 0.72355 0.62214 0.88930 0.88993 0.87248 0.14203 0.14140 0.11464 1.17429 0.81417 0.72097 0.65874 0.85405 0.87584 0.92911 0.05615 0.16428 0.20956 1.17430 0.81420 0.72296 0.62714 0.85726 0.88744 0.90967 0.04139 0.14907 0.17786 1.17473 0.81379 0.80984 0.29177 0.69756 0.84521 0.86439 0.20289 0.09268 0.08693 1.17431 0.81428 0.72405 0.61032 0.85391 0.88394 0.91260 0.04060 0.15273 0.18956 1.17426 0.81436 0.72477 0.68574 0.87574 0.91035 0.91368 0.15508 0.21844 0.22710 0.51478 0.28911 0.51208 0.25713 0.51432 0.28016 0.51478 0.28258 0.51728 0.26857 0.51216 0.25947 0.51498 0.28667 0.51349 0.29537 0.51357 0.29941 0.51488 0.28461 0.51527 0.28718 0.51322 0.29504 0.51185 0.25475 0.51334 0.28880 0.51402 0.27984 0.51326 0.29973 0.51386 0.28448 0.51417 0.29328 0.51136 0.27231 0.51082 0.27649 0.51098 0.27949 0.47414 0.15799 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 O O 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 -0.418983 -0.238568 -0.030528 -0.122015 -0.439015 -0.464716 -0.409333 -0.407685 -0.384050 -0.457145 -0.361287 0.120227 -0.356288 -0.699516 0.196110 0.230785 0.205523 0.202637 0.214143 0.228373 0.198355 0.191139 0.187018 0.200504 0.197549 0.191737 0.233398 0.197856 0.206140 0.187016 0.201654 0.192547 0.216323 0.212696 0.209523 0.367873 0.00000 1.14116684e-01 1.12397952e-01 5.51887308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2901 0.2857 1.4028 1.4606 -86.3649 -82.3616 -92.8270 -0.7387 -0.8584 0.9635 0.8196 4.8229 -5.6425 -0.7387 -0.8584 0.9635 15.0350 -44.5950 11.0623 3.0002 -3.2342 -3.4565 6.1658 6.4391 -9.6942 0.9335 -4346.5030 -744.0574 -467.2688 -32.2081 34.3259 -13.1296 56.1607 5.7567 -12.9590 -859.9751 -790.8342 -238.3871 4.3956 10.4374 -10.2902 0 -620.1212827 3.782E-9 5.974E-5 0.6093607,3.5857025,-4.1950631,-0.5491732,-0.6382027,0.7163493 C01 [X(C12H22O2)] 0.1141167 0.112398 0.5518873 @ 0.000011049 -0.000232494 0.000214198 -0.000014658 0.000047221 0.000019234 0.000043208 -0.000004798 0.000004514 -0.000001781 0.000199803 0.000215852 0.000008466 0.000009772 -0.000037778 -0.000020674 0.000004409 0.000016649 0.000012976 -0.000025450 -0.000020493 -0.000025631 0.000019097 -0.000016104 0.000033225 -0.000007790 0.000036122 0.000050719 -0.000035558 -0.000031309 -0.000030686 0.000033043 -0.000030470 0.000002663 0.000074026 -0.000385989 -0.000009018 -0.000018631 0.000007514 0.000026567 0.000021063 -0.000008639 -0.000045645 -0.000023242 -0.000007785 0.000023986 -0.000038198 -0.000052541 -0.000011687 0.000006954 -0.000004293 -0.000009281 -0.000008822 0.000029548 -0.000024340 0.000009103 0.000023098 0.000016071 -0.000032116 -0.000015799 -0.000002408 -0.000019531 -0.000006939 -0.000019561 0.000012661 0.000016267 0.000011757 0.000000674 0.000021187 -0.000006651 0.000009329 -0.000005852 0.000010982 -0.000003785 0.000018411 -0.000011664 -0.000006981 -0.000018147 -0.000007612 0.000002899 -0.000005130 0.000008146 0.000000584 0.000022997 0.000003092 -0.000011581 -0.000010582 0.000003641 -0.000001621 0.000023193 0.000006287 0.000004329 -0.000008755 0.000004001 0.000014719 0.000016447 -0.000019873 0.000032670 -0.000006450 -0.000003452 -0.000033208 -0.000024164 -0.000002855 -0.000011357 0.000042530 -0.000009357 0.000012809 -0.000030544 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222470 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18977.inp" -scrdir="/scratch/" chk=000222470-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 000222470 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000063 0.013559 0.004053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.891218e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.0377715508 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315555 0.000000 3.387154 3.258196 0.000000 2.427030 2.485993 1.572461 0.000000 3.332870 3.865728 1.551526 2.589936 0.000000 4.280873 3.278699 1.550539 2.624024 2.546554 0.000000 4.841536 5.144343 2.561492 3.963787 1.547002 2.988070 0.000000 5.535024 4.714469 2.555592 3.983615 2.975214 1.548786 2.550217 0.000000 5.513291 5.167988 2.998956 4.490739 2.552335 2.561859 1.547250 1.547028 0.000000 3.611550 3.006670 2.602019 1.552334 3.975909 3.134610 5.157769 4.538829 5.448151 0.000000 3.881267 3.628320 3.973615 2.588613 5.156397 4.644044 6.475532 6.074733 6.909343 1.545035 0.000000 1.406774 1.253068 2.550684 1.520404 3.063712 3.157042 4.516308 4.576845 4.893393 2.516792 3.141433 0.000000 5.378319 4.771522 5.160969 3.966558 6.497030 5.573719 7.698598 6.936513 7.981834 2.573324 1.545630 4.537373 0.000000 6.135952 5.798790 6.501672 5.163365 7.721168 7.032135 9.011101 8.428355 9.401786 3.953883 2.574957 5.551297 1.543708 0.000000 4.233847 4.236369 1.113355 2.147186 2.163629 2.162303 2.776248 2.771866 3.337497 2.768671 4.104936 3.464821 5.138400 6.493171 0.000000 2.397133 3.304484 2.169773 1.107358 2.753630 3.538930 4.168427 4.723342 5.022358 2.182109 2.733564 2.124066 4.196932 5.190191 2.432578 0.000000 2.861995 3.366277 2.186201 2.862938 1.109466 2.815509 2.175567 3.375613 2.820837 4.317442 5.408711 2.742786 6.802246 7.971965 3.085820 3.150029 0.000000 3.229197 4.365282 2.193160 2.774349 1.107815 3.510371 2.195068 3.987515 3.516628 4.212446 5.156853 3.332266 6.569265 7.655640 2.512441 2.477364 1.776876 0.000000 4.794884 3.475513 2.195956 2.846725 3.511848 1.106288 3.990441 2.183812 3.514548 2.760041 4.264122 3.503132 4.926563 6.439901 2.504552 3.834188 3.830356 4.359855 0.000000 3.952409 2.632979 2.185816 2.885505 2.827835 1.107676 3.406572 2.186624 2.850492 3.513010 4.888168 2.841154 5.875356 7.263607 3.084190 3.870419 2.644013 3.832432 1.774484 0.000000 5.202256 5.779805 3.520085 4.771193 2.188341 3.991968 1.107431 3.513128 2.193124 6.089862 7.322323 5.135004 8.623676 9.874523 3.788976 4.845618 2.496846 2.527507 5.037964 4.232697 0.000000 5.475747 5.842225 2.837955 4.255586 2.182722 3.403718 1.110082 2.833807 2.181172 5.282844 6.587681 5.112255 7.719425 9.035271 2.594554 4.329917 3.091560 2.514733 4.227406 4.089083 1.779467 0.000000 6.123673 5.450837 2.831844 4.275024 3.391321 2.182842 2.830468 1.110366 2.178542 4.652630 6.176916 5.168455 6.925073 8.428594 2.588852 4.888814 4.062934 4.229363 2.494838 3.097537 3.841710 2.661895 0.000000 6.276234 5.118031 3.514136 4.801377 3.979131 2.187495 3.512517 1.107311 2.191873 5.181893 6.711978 5.228400 7.439103 8.954303 3.784124 5.650821 4.198889 5.033360 2.515656 2.503667 4.357924 3.843995 1.779849 0.000000 6.590033 6.259255 4.001100 5.535333 3.514633 3.521795 2.192936 2.192359 1.107460 6.430007 7.913085 5.998813 8.928600 10.373091 4.152958 6.018621 3.832634 4.361865 4.353253 3.859598 2.539705 2.501811 2.498502 2.536564 0.000000 5.315151 4.859799 3.415621 4.714248 2.831710 2.841961 2.179882 2.179809 1.109704 5.755247 7.161950 4.763771 8.288191 9.671369 4.034136 5.317688 2.647266 3.838317 3.844101 2.682363 2.501338 3.092979 3.091316 2.501252 1.780734 0.000000 4.004580 2.694140 2.941915 2.183818 4.367359 2.905584 5.442801 4.354345 5.426838 1.106371 2.177018 2.692228 2.804754 4.246668 3.284823 3.087400 4.554507 4.832554 2.297379 3.103382 6.407543 5.680263 4.597540 4.780827 6.401957 5.622278 0.000000 4.489692 4.004356 2.701957 2.171436 4.154688 3.238443 5.109969 4.395834 5.412139 1.109129 2.180035 3.457133 2.802702 4.237987 2.417276 2.594007 4.737765 4.366753 2.743668 3.915536 6.110692 5.008970 4.243258 5.074970 6.282939 5.917280 1.782728 0.000000 3.404603 3.130844 4.348923 2.833770 5.367274 4.955908 6.790753 6.469456 7.198829 2.184540 1.109634 2.808338 2.175619 2.803928 4.724881 3.023235 5.396577 5.379649 4.681349 4.955898 7.554256 7.064402 6.742975 7.058512 8.257864 7.286857 2.529637 3.098231 0.000000 3.946872 4.300202 4.184706 2.814611 5.186814 5.155503 6.520616 6.496043 7.183367 2.183983 1.110181 3.535398 2.180810 2.796328 4.166141 2.503833 5.541358 4.954739 4.916387 5.496359 7.296178 6.532315 6.507280 7.260625 8.162531 7.510873 3.094895 2.537819 1.777640 0.000000 5.651583 4.581799 5.342937 4.255615 6.746626 5.450226 7.895523 6.819556 7.970086 2.801995 2.176755 4.638526 1.108887 2.181966 5.436598 4.733568 6.957857 6.986222 4.684483 5.641734 8.854161 7.999886 6.890600 7.167471 8.911301 8.199043 2.577238 3.132215 2.520826 3.093074 0.000000 5.999878 5.445324 5.201541 4.239587 6.599553 5.617833 7.656767 6.828520 7.944105 2.791501 2.178820 5.111683 1.109513 2.181994 4.948189 4.422236 7.067761 6.664075 4.900351 6.109655 8.629575 7.525540 6.642128 7.347998 8.809782 8.388056 3.118451 2.562196 3.090887 2.540881 1.775059 0.000000 7.193016 6.677903 7.352135 6.100958 8.649632 7.759201 9.876826 9.107348 10.183519 4.771273 3.538355 6.527382 2.203725 1.105447 7.280743 6.191389 8.930763 8.632845 7.055844 8.020492 10.784362 9.857067 9.051415 9.559329 11.120670 10.482054 4.933717 4.925001 3.817693 3.814876 2.530082 2.529882 0.000000 5.887714 5.543584 6.777408 5.331319 7.904450 7.281267 9.280370 8.755556 9.656857 4.282627 2.841510 5.412816 2.197777 1.106334 6.938542 5.387218 8.006068 7.847063 6.760285 7.350222 10.088398 9.426563 8.887905 9.254572 10.678093 9.805818 4.475165 4.808310 2.617705 3.154196 2.547637 3.108304 1.786651 0.000000 6.223614 6.279563 6.665264 5.317712 7.777777 7.407966 9.076247 8.762311 9.634829 4.275294 2.842411 5.824890 2.198165 1.106432 6.560099 5.113200 8.101496 7.559032 6.912373 7.716924 9.889946 9.024490 8.695354 9.395757 10.592601 9.964810 4.808953 4.455628 3.172506 2.610313 3.108385 2.548335 1.787250 1.785616 0.000000 0.996951 2.376348 4.176552 3.288761 4.033948 4.847702 5.463146 6.086419 6.002914 4.353573 4.536577 1.969247 5.956138 6.621514 5.109693 3.380845 3.339588 4.024012 5.368252 4.312226 5.728775 6.212349 6.790628 6.719797 7.074010 5.630809 4.570340 5.311855 3.867831 4.704309 6.117884 6.684806 7.660605 6.223570 6.783713 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,8,5,6,10,3,4,12,1,2/E:(5,6)(7,8)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s10;s1s2s4;s11;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1274524 0.3153732 0.2825522 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= 8256 NPrTT= 40830 LenC2= 7582 LenP2D= 24954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.715138057697 -619.855899826014 -0.140761768317 -619.974751223843 -0.118851397830 -618.839963940849 1.134787282994 -619.991504947516 -1.151541006667 -620.118216661331 -0.126711713815 -620.120505963841 -0.002289302510 -620.121077099794 -0.000571135953 -620.121110945072 -0.000033845278 -620.121298300368 -0.000187355296 -620.121296584571 0.000001715797 -620.121298833023 -0.000002248453 -620.121298852195 -0.000000019172 -620.121298885660 -0.000000033465 -620.121298888333 -0.000000002673 -620.121298888446 -0.000000000114 -620.121298888467 -0.000000000021 -620.121298888 17 6.168537558240e+02 -3.336062409785e+03 1.153049583522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024884. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.31D+02 4.60D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.47D+01 1.81D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.37D-01 3.11D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.21D-05 3.85D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.60D-09 3.91D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 7.68D-14 2.56D-08. 1 vectors produced by pass 6 Test12= 7.10D-15 1.00D-09 XBig12= 9.25D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.981 -1.354 127.004 -1.510 -2.734 116.910 193.078 -0.970 211.135 -3.326 -4.107 223.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.900S 2017-11-30T17:37:46.000+01:00 -18.80729 -18.76262 -10.03080 -9.91567 -9.90574 -9.89342 -9.88813 -9.88782 -9.88653 -9.88604 -9.88508 -9.88451 -9.88160 -9.87854 -1.01178 -0.93063 -0.76039 -0.72807 -0.69917 -0.66196 -0.65433 -0.62456 -0.57527 -0.54568 -0.53794 -0.51359 -0.50339 -0.49159 -0.44604 -0.42217 -0.41398 -0.40843 -0.39548 -0.38600 -0.37942 -0.37135 -0.36552 -0.35844 -0.35341 -0.33230 -0.32862 -0.32654 -0.32215 -0.30450 -0.29715 -0.29304 -0.29178 -0.28354 -0.28080 -0.27582 -0.27113 -0.26860 -0.25227 -0.24840 -0.22646 -0.04995 0.04001 0.08513 0.08661 0.09681 0.10302 0.10648 0.11174 0.11444 0.12373 0.12903 0.13146 0.13812 0.14668 0.14818 0.16059 0.16656 0.16845 0.17392 0.17947 0.18465 0.18691 0.19301 0.19612 0.20070 0.20321 0.20862 0.21194 0.21966 0.22431 0.22564 0.23739 0.24548 0.24652 0.25707 0.26173 0.26702 0.27890 0.29714 0.29876 0.30569 0.31163 0.31614 0.31952 0.32539 0.34282 0.35486 0.35855 0.37289 0.38222 0.39389 0.39946 0.41093 0.42340 0.43594 0.44292 0.45137 0.46084 0.47999 0.49120 0.49216 0.50003 0.51236 0.52350 0.52606 0.53369 0.54232 0.55259 0.58659 0.61900 0.66021 0.70972 0.71782 0.72653 0.74419 0.78986 0.81739 0.81895 0.83799 0.85076 0.87159 0.87840 0.92969 0.95890 0.96602 0.97331 0.98332 1.00664 1.00908 1.02501 1.03109 1.04459 1.08052 1.08426 1.08989 1.11508 1.12140 1.13349 1.13456 1.15027 1.17100 1.18444 1.20319 1.20854 1.22386 1.24842 1.28229 1.29231 1.32146 1.37995 1.43668 1.45254 1.55378 1.66371 1.76451 22.40456 22.51069 22.53738 22.59538 22.61272 22.62261 22.65581 22.67770 22.68188 22.69020 22.70348 22.71155 41.46727 41.56230 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 O O 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 -0.418983 -0.238572 -0.030561 -0.122045 -0.438992 -0.464742 -0.409384 -0.407662 -0.384063 -0.457150 -0.361296 0.120228 -0.356283 -0.699523 0.196132 0.230800 0.205523 0.202634 0.214145 0.228391 0.198365 0.191161 0.187026 0.200501 0.197553 0.191750 0.233402 0.197862 0.206143 0.187018 0.201655 0.192548 0.216325 0.212699 0.209526 0.367871 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 O O C C C C C C C C C C C C -0.051112 -0.238572 0.165571 0.108755 -0.030835 -0.022206 -0.019859 -0.020135 0.005241 -0.025887 0.031866 0.120228 0.037919 -0.060974 0.00000 1.10853500e-01 -1.05374704e-01 -5.53943611e-01 1.52981304e+02 -1.35364997e+00 1.27003569e+02 -1.50951493e+00 -2.73442384e+00 1.16910464e+02 -8.7269 0.0005 0.0006 0.0010 8.0442 11.7669 41.2722 45.6292 54.8592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4426 45.4252 54.6348 61.3757 86.9736 98.8625 120.7624 165.9693 185.7878 221.2892 225.9707 246.9140 255.8509 302.6936 327.6148 394.6289 425.7919 430.9603 451.2652 497.6295 536.1251 603.6966 652.0198 724.3805 737.9143 767.5089 777.0987 785.6260 820.6361 842.6590 880.7382 892.7382 895.3094 911.9089 943.1693 961.5275 1008.0372 1033.1184 1037.7784 1050.3546 1058.0060 1063.5117 1069.9353 1081.5265 1111.7696 1117.4341 1129.9034 1140.5452 1179.4531 1211.7719 1223.8084 1241.8052 1243.8208 1260.8949 1267.8590 1276.4735 1279.4159 1287.5211 1295.3285 1313.7485 1334.0985 1335.2418 1341.2182 1345.0871 1346.0364 1356.3784 1357.5014 1381.3827 1390.1702 1457.7005 1458.5188 1463.2733 1464.4691 1465.3804 1472.1634 1475.6333 1477.3042 1479.9473 1486.4983 1651.8271 2936.9318 2955.8037 2962.4632 2964.9522 2966.1440 2967.1414 2968.8810 2972.7900 2976.3428 2984.7242 2996.9002 3006.2341 3022.4552 3023.6968 3026.7390 3029.6411 3037.8928 3048.5531 3051.2035 3069.2755 3071.8937 3493.1721 5.6323 3.1185 3.5832 1.7537 3.3320 3.9636 2.4599 2.9412 3.3895 1.8082 1.2215 3.3728 2.4933 4.3287 1.8299 3.0012 3.0959 2.7810 2.1738 2.5290 2.2207 2.2630 1.6031 1.4126 1.7630 4.1697 1.5800 1.5321 1.7091 2.1975 1.6131 1.6901 1.7065 1.8678 1.4416 2.3841 4.0054 2.7434 1.9121 1.7507 1.6418 1.5651 1.6079 1.8757 2.3807 2.0348 2.0576 2.2740 1.5704 1.4552 1.3512 1.2784 1.4495 1.2882 1.3518 1.2630 1.2284 1.2093 1.0750 1.3072 1.3737 1.3664 1.4909 1.4375 1.4800 1.5953 1.4819 1.6206 1.2176 1.0762 1.0930 1.0881 1.0893 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