Gaussian 09 GINC-KIMIK2021 CBGUSER 000210369 EM64L-G09RevD.01 10-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 321.71569999999986 0 1 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,5,6,7,4,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1/rA:38ClSSOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18762.inp" -scrdir="/scratch/" chk=000210369.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 000210369 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 35 32 32 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 3 14 5 6 7 12 15 38 10 13 29 10 11 21 22 23 24 12 25 26 27 28 14 30 31 32 33 16 17 18 34 19 35 20 36 20 37 1.7249 2.0574 1.8216 1.679 1.4238 1.422 1.4633 1.3725 0.972 1.4961 1.4968 1.0273 1.5379 1.5305 1.1103 1.1074 1.1117 1.1135 1.5274 1.1097 1.1098 1.1027 1.1028 1.5272 1.1145 1.1165 1.1103 1.1129 1.4013 1.4142 1.3995 1.0847 1.3884 1.0883 1.3939 1.0909 1.4034 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 5 5 6 12 3 10 10 13 10 10 10 11 11 21 8 8 8 9 9 23 9 9 9 12 12 25 4 4 4 11 11 27 8 8 8 14 14 30 2 2 2 13 13 32 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 5 6 7 6 7 7 15 38 13 29 29 11 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 14 30 31 30 31 31 13 32 33 32 33 33 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 102.4528 97.4353 109.9162 109.6982 105.5782 106.6046 124.1068 118.2843 117.2557 111.79 109.6862 109.4176 110.7414 109.215 110.242 110.4538 110.2662 105.8049 108.7405 113.1756 107.9858 110.3008 109.8139 106.7563 110.8526 110.9626 110.8658 109.42 109.4284 105.1485 102.4387 108.563 108.6739 112.9728 112.8988 110.8121 107.0967 108.8969 113.1852 110.2589 111.1396 106.2627 109.6162 110.9235 106.8773 112.3596 110.9201 105.9594 125.535 112.5831 121.8819 118.6326 121.786 119.5813 118.9072 119.3621 121.7307 119.4025 120.1091 120.4884 119.1395 120.62 120.2405 119.1588 118.8049 122.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 2 6 7 15 15 15 12 12 13 13 13 29 29 29 10 10 10 29 29 29 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 14 14 14 5 5 5 12 12 12 15 15 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 7 13 32 33 38 38 38 11 27 28 16 17 9 23 24 9 23 24 14 30 31 14 30 31 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 4 27 28 4 27 28 4 27 28 2 32 33 2 32 33 2 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 72.7581 -177.6485 -37.9021 -81.5718 43.0832 158.1461 133.5439 20.4014 -113.2754 -179.5853 60.6999 -59.9059 -0.1089 179.9251 179.1028 56.162 -61.788 57.5499 -65.3909 176.6591 167.6836 48.4615 -69.4828 -70.6086 170.1693 52.225 176.3331 -59.0135 58.3751 54.4827 179.1362 -63.4753 -61.3626 63.2909 -179.3205 -179.1025 59.098 -57.3586 -57.9817 -179.7812 63.7622 58.6073 -63.1922 -179.6488 -178.093 -61.5042 65.2214 -55.3943 61.1945 -172.0799 59.3244 175.9133 -57.3612 -177.8675 58.3148 -60.0793 -59.5271 176.6552 58.261 58.0383 -65.7794 175.8265 -179.9593 0.0655 0.0038 -179.9714 179.9604 -0.0535 -0.0071 179.979 0.0065 -179.9913 179.9823 -0.0155 0.0 179.9951 -179.9858 0.0094 179.9897 -0.0139 -0.0125 179.9839 -179.9931 0.0106 0.0118 -179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69106 LenC2= 9686 LenP2D= 29408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00236 0.00279 0.00330 0.00363 0.00386 0.00423 0.00470 0.00706 0.00952 0.01321 0.01988 0.02029 0.02061 0.02078 0.02095 0.02113 0.02126 0.02136 0.02144 0.02172 0.03576 0.03640 0.04155 0.04551 0.04810 0.04873 0.05169 0.05312 0.05359 0.05467 0.05635 0.05789 0.06362 0.08209 0.08228 0.08668 0.09065 0.10534 0.11010 0.12045 0.12121 0.12389 0.12541 0.12716 0.12879 0.13441 0.13749 0.14987 0.15660 0.16000 0.16008 0.16021 0.16119 0.16302 0.17118 0.20158 0.21835 0.21909 0.21959 0.22005 0.22041 0.22547 0.22711 0.23079 0.23419 0.23932 0.24733 0.25002 0.26171 0.26716 0.28771 0.29505 0.29835 0.30411 0.30858 0.31970 0.32155 0.32256 0.32379 0.32435 0.32558 0.32577 0.32626 0.32656 0.32805 0.32885 0.32960 0.33383 0.33404 0.34161 0.34695 0.34720 0.35022 0.35575 0.37717 0.40154 0.41216 0.42275 0.43339 0.45637 0.46004 0.46263 0.49509 0.52487 0.53130 0.60659 1.08331 RFO step: Lambda=-3.64083139D-08. 1 2 3 0.00163325 0.00000237 0.00000000 0.00000157 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.45115 4.67926 3.53232 3.51701 3.05514 3.07093 2.78559 2.65087 1.89693 2.78621 2.77702 1.94359 2.91291 2.92005 2.09252 2.09915 2.11266 2.09373 2.89170 2.09141 2.09141 2.09859 2.09833 2.90924 2.09115 2.10668 2.09835 2.08961 2.67925 2.67998 2.67356 2.06630 2.66041 2.06710 2.65541 2.06717 2.66653 2.06681 1.64623 1.68480 2.03399 1.86544 1.87593 1.88447 2.07438 2.05737 1.87043 2.05291 1.97959 1.97911 1.95582 1.89464 1.90686 1.92829 1.91188 1.86394 1.94000 1.95923 1.88228 1.90777 1.91287 1.85947 1.95160 1.92544 1.92173 1.89849 1.89737 1.86695 1.86432 1.91387 1.91360 1.93756 1.93744 1.89688 1.89470 1.88706 1.99273 1.91697 1.90447 1.86714 1.95596 1.86373 1.87273 1.92812 1.95457 1.88466 2.17453 2.01256 2.09610 2.08898 2.11970 2.07450 2.09829 2.07442 2.11047 2.08406 2.09762 2.10151 2.07791 2.10232 2.10295 2.08247 2.07969 2.12103 1.82250 -2.48362 -0.11582 -1.73110 0.38244 2.39960 2.77819 0.67503 -1.58256 3.13994 1.03887 -1.04247 -0.00741 3.13365 -3.03575 1.10453 -0.93853 0.87989 -1.26301 2.97711 2.87328 0.79445 -1.28123 -1.04216 -3.12099 1.08652 3.14064 -0.97026 1.06164 1.00617 -3.10473 -1.07283 -1.02036 1.15193 -3.09936 -3.13711 1.03082 -1.02584 -1.02192 -3.13718 1.08935 1.02677 -1.08848 3.13804 3.13454 -1.06282 1.04911 -1.01786 1.06797 -3.10329 1.00920 3.09503 -1.07623 -3.07300 1.13422 -0.96731 -1.01307 -3.08903 1.09263 1.02853 -1.04744 3.13422 3.14110 -0.00030 0.00006 -3.14134 -3.14059 0.00033 0.00050 3.14142 -0.00062 3.14117 3.14079 -0.00061 -0.00049 3.14052 -3.14139 -0.00038 -3.14023 0.00064 0.00117 -3.14114 3.14079 -0.00009 -0.00022 -3.14109 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00203 -0.00203 -0.00203 -0.00139 -0.00117 -0.00119 0.00204 0.00280 0.00251 0.00064 0.00066 0.00067 -0.00026 -0.00022 -0.00043 -0.00041 -0.00041 -0.00064 -0.00061 -0.00061 -0.00075 -0.00071 -0.00057 -0.00057 -0.00053 -0.00038 0.00029 0.00031 0.00023 0.00027 0.00029 0.00021 0.00022 0.00024 0.00017 0.00017 0.00019 0.00022 0.00019 0.00022 0.00025 0.00023 0.00025 0.00028 0.00026 0.00035 0.00023 0.00024 0.00033 0.00021 0.00022 0.00031 0.00019 0.00039 0.00043 0.00025 0.00034 0.00038 0.00020 0.00028 0.00032 0.00014 0.00010 0.00012 0.00006 0.00009 -0.00011 -0.00008 -0.00008 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00004 3.45114 4.67927 3.53256 3.51716 3.05506 3.07090 2.78548 2.65084 1.89694 2.78619 2.77698 1.94356 2.91290 2.92004 2.09252 2.09915 2.11267 2.09375 2.89170 2.09141 2.09141 2.09861 2.09834 2.90930 2.09116 2.10664 2.09836 2.08958 2.67926 2.67997 2.67356 2.06629 2.66041 2.06710 2.65540 2.06716 2.66652 2.06680 1.64637 1.68490 2.03321 1.86586 1.87611 1.88434 2.07458 2.05751 1.87051 2.05282 1.97967 1.97925 1.95571 1.89470 1.90687 1.92833 1.91187 1.86395 1.94008 1.95924 1.88230 1.90770 1.91284 1.85945 1.95168 1.92541 1.92172 1.89845 1.89738 1.86695 1.86431 1.91398 1.91363 1.93750 1.93746 1.89680 1.89478 1.88700 1.99272 1.91692 1.90457 1.86707 1.95586 1.86359 1.87274 1.92842 1.95446 1.88470 2.17455 2.01254 2.09610 2.08898 2.11969 2.07451 2.09829 2.07442 2.11047 2.08404 2.09764 2.10150 2.07790 2.10233 2.10296 2.08245 2.07967 2.12106 1.82047 -2.48564 -0.11785 -1.73249 0.38127 2.39841 2.78024 0.67783 -1.58005 3.14058 1.03953 -1.04180 -0.00767 3.13343 -3.03618 1.10412 -0.93894 0.87925 -1.26363 2.97650 2.87253 0.79374 -1.28179 -1.04273 -3.12151 1.08614 3.14093 -0.96995 1.06187 1.00644 -3.10445 -1.07262 -1.02014 1.15217 -3.09919 -3.13694 1.03101 -1.02562 -1.02173 -3.13696 1.08960 1.02700 -1.08823 3.13832 3.13480 -1.06247 1.04934 -1.01762 1.06830 -3.10308 1.00942 3.09533 -1.07605 -3.07261 1.13465 -0.96706 -1.01273 -3.08865 1.09282 1.02880 -1.04712 3.13435 3.14120 -0.00018 0.00012 -3.14126 -3.14070 0.00024 0.00043 3.14137 -0.00063 3.14117 3.14075 -0.00064 -0.00044 3.14054 -3.14137 -0.00040 -3.14020 0.00062 0.00119 -3.14118 3.14074 -0.00008 -0.00024 -3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.009292 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.377568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 3 14 5 6 7 12 15 38 10 13 29 10 11 21 22 23 24 12 25 26 27 28 14 30 31 32 33 16 17 18 34 19 35 20 36 20 37 1.8263 2.4762 1.8692 1.8611 1.6167 1.6251 1.4741 1.4028 1.0038 1.4744 1.4695 1.0285 1.5414 1.5452 1.1073 1.1108 1.118 1.108 1.5302 1.1067 1.1067 1.1105 1.1104 1.5395 1.1066 1.1148 1.1104 1.1058 1.4178 1.4182 1.4148 1.0934 1.4078 1.0939 1.4052 1.0939 1.4111 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 5 5 6 12 3 10 10 13 10 10 10 11 11 21 8 8 8 9 9 23 9 9 9 12 12 25 4 4 4 11 11 27 8 8 8 14 14 30 2 2 2 13 13 32 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 5 6 7 6 7 7 15 38 13 29 29 11 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 14 30 31 30 31 31 13 32 33 32 33 33 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 94.322 96.5321 116.539 106.8819 107.4829 107.972 118.8534 117.8786 107.1679 117.6229 113.4224 113.3949 112.0602 108.5549 109.2547 110.4829 109.5424 106.7959 111.1538 112.2558 107.847 109.3071 109.5992 106.5397 111.8186 110.3197 110.1067 108.7757 108.7112 106.9685 106.8177 109.6567 109.6413 111.0142 111.0073 108.6831 108.5584 108.1207 114.1748 109.8342 109.1179 106.9795 112.0683 106.7837 107.2995 110.4731 111.9887 107.9831 124.5913 115.3111 120.0976 119.6898 121.4501 118.8601 120.2233 118.8557 120.921 119.4077 120.1849 120.4074 119.0557 120.4539 120.4904 119.3167 119.1573 121.5259 -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 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 14 14 14 3 3 3 2 6 7 15 15 15 12 12 13 13 13 29 29 29 10 10 10 29 29 29 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 14 14 14 5 5 5 12 12 12 15 15 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 7 13 32 33 38 38 38 11 27 28 16 17 9 23 24 9 23 24 14 30 31 14 30 31 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 4 27 28 4 27 28 4 27 28 2 32 33 2 32 33 2 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 104.4217 -142.3008 -6.6357 -99.1847 21.9123 137.4871 159.1787 38.6765 -90.674 179.9054 59.523 -59.7291 -0.4245 179.5452 -173.9357 63.2848 -53.774 50.4141 -72.3654 170.5758 164.6267 45.5188 -73.4088 -59.7115 -178.8194 62.2529 179.9455 -55.5918 60.8276 57.6491 -177.8882 -61.4688 -58.4622 66.0005 -177.5802 -179.7432 59.0615 -58.7765 -58.5516 -179.7469 62.4151 58.8298 -62.3656 179.7965 179.596 -60.895 60.1095 -58.3189 61.1901 -177.8054 57.8229 177.3319 -61.6636 -176.0699 64.9859 -55.4227 -58.0444 -176.9885 62.6029 58.9302 -60.0139 179.5775 179.9716 -0.0174 0.0032 -179.9857 -179.9424 0.0186 0.0287 179.9898 -0.0353 179.9756 179.9539 -0.0352 -0.0279 179.9387 -179.9881 -0.0216 -179.9221 0.0366 0.0669 -179.9743 179.9539 -0.0049 -0.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.71569999999986 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,5,6,7,4,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1/rA:38ClSSOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.756450 0.000000 16.381702 2.057354 0.000000 5.845769 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97418 1.01019 1.08480 0.92527 1.78388 1.80250 1.80281 0.22824 0.22722 0.22747 0.69023 0.92171 0.92276 0.54131 0.94590 0.96657 0.74112 1.22722 0.97883 1.00675 1.10010 0.83727 1.79680 1.80297 1.79642 0.21047 0.20966 0.21057 0.68812 0.76345 0.67951 0.49928 0.71982 0.53516 0.74097 1.22749 0.97505 1.00751 1.16509 0.44406 1.79960 1.80052 1.79934 0.20793 0.20788 0.20815 0.74172 0.74999 0.74586 0.35702 0.34376 0.50971 1.13229 0.85935 0.94346 0.90057 0.98732 1.20586 1.25687 0.16199 0.38573 0.42021 1.13235 0.85947 0.93735 0.93128 1.14770 1.26156 1.05188 0.48521 0.50947 0.31167 1.13255 0.85898 0.96503 1.00176 1.01524 1.20554 1.19133 0.27149 0.42628 0.44378 1.13255 0.85899 0.96484 1.00014 1.20784 0.97977 1.22369 0.42785 0.23835 0.44850 1.15947 0.83086 0.84135 0.78785 0.89409 0.92327 1.19592 0.09490 0.10615 0.44634 1.17427 0.81422 0.72294 0.61848 0.86073 0.88844 0.91862 0.07330 0.14285 0.17713 1.17436 0.81423 0.73162 0.62968 0.81882 0.89067 0.90891 0.04050 0.16699 0.20875 1.17426 0.81418 0.72375 0.62304 0.85535 0.89594 0.92143 0.05396 0.14830 0.18230 1.17441 0.81409 0.74798 0.63116 0.79694 0.87874 0.91401 0.05960 0.13693 0.17708 1.17434 0.81423 0.72994 0.63051 0.79805 0.90277 0.92583 0.00009 0.16025 0.17596 1.17432 0.81408 0.72037 0.81412 0.78645 0.93149 0.94149 0.08672 0.22993 0.23797 1.17441 0.81405 0.77963 0.26165 0.78678 0.91062 0.86050 -0.06691 -0.00151 0.10181 1.17427 0.81417 0.74771 0.50460 0.93009 0.88457 0.84539 0.04846 0.15946 0.23756 1.17433 0.81409 0.75150 0.53586 0.91843 0.89167 0.82899 0.03999 0.20016 0.21803 1.17435 0.81405 0.75078 0.52023 0.91507 0.89061 0.82280 -0.01048 0.14473 0.17737 1.17437 0.81409 0.75444 0.49661 0.93674 0.87313 0.81810 0.05759 0.07714 0.17771 1.17434 0.81403 0.75107 0.60773 0.79379 0.92401 0.89101 -0.05624 0.08693 0.18426 0.51037 0.27154 0.51445 0.29720 0.51536 0.29055 0.51370 0.27081 0.51015 0.27395 0.51023 0.27337 0.51717 0.26974 0.51699 0.26744 0.50940 0.24576 0.51072 0.26926 0.50699 0.21840 0.50039 0.20169 0.49810 0.19814 0.51951 0.22284 0.51347 0.22546 0.51401 0.23489 0.51385 0.23182 0.47150 0.11785 0.0377 0.6145 0.3361 0.7014 -210.0295 -140.0668 -135.1227 -7.3477 -6.5215 6.3336 -48.2898 21.6729 26.6169 -7.3477 -6.5215 6.3336 324.6746 -31.2779 16.8606 88.3950 57.6757 32.2903 2.0501 -2.4916 -1.4129 5.0391 -36911.6369 -605.2303 -598.0430 292.8896 -324.0810 240.0783 -11.6221 -361.3549 -10.5345 -5151.3384 -4770.1294 -195.1193 297.4429 -64.1100 61.6354 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 0 321.71569999999986 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,4,2;5,6,7,3/E:(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1;2.1,3.1,4.3/rA:38ClS1S3OOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.990713 0.000000 16.871464 2.476160 0.000000 6.032322 10.260839 11.236381 0.000000 17.001263 3.262458 1.861119 11.187833 0.000000 18.406361 3.510338 1.616712 12.825980 2.808094 0.000000 15.817143 3.333062 1.625065 10.400517 2.823295 2.791105 0.000000 11.918571 4.134989 5.119511 6.247805 5.465468 6.667320 4.499706 0.000000 9.441969 6.586589 7.538418 3.808302 7.739253 9.098557 6.727970 2.488013 0.000000 10.833847 5.327528 6.364034 4.971805 6.398134 7.952631 5.777929 1.474396 1.541446 0.000000 8.328696 7.860608 8.854058 2.412406 8.840172 10.444690 8.096682 3.863039 1.545223 2.559872 0.000000 6.918458 9.115105 10.051049 1.474070 10.169559 11.614436 9.153133 5.034910 2.546948 3.920408 1.530221 0.000000 13.285983 2.833093 4.024408 7.484963 4.250904 5.569551 3.818587 1.469533 3.852209 2.518438 5.073531 6.372750 0.000000 14.253765 1.869222 3.212940 8.652725 4.075735 4.580801 3.110601 2.443292 4.888184 3.807785 6.271899 7.421320 1.539504 0.000000 4.633277 11.533411 12.477537 1.402779 12.496772 14.052058 11.563319 7.479413 4.997162 6.279730 3.732916 2.464645 8.776295 9.871183 0.000000 4.116349 11.899468 12.776254 2.497231 12.977422 14.305669 11.749381 7.820039 5.360270 6.805056 4.401590 2.900163 9.210783 10.145518 1.417798 0.000000 4.109879 12.624361 13.600985 2.383296 13.489705 15.194959 12.743409 8.630786 6.186544 7.336934 4.784572 3.736775 9.851894 11.031727 1.418184 2.457239 0.000000 2.796933 13.285974 14.144589 3.765578 14.367816 15.661217 13.079533 9.214012 6.765775 8.218907 5.808491 4.314230 10.614563 11.518471 2.449248 1.414786 2.829731 0.000000 2.799543 13.933631 14.888564 3.688811 14.826762 16.472284 13.974498 9.906712 7.433479 8.659760 6.099946 4.913091 11.170375 12.301238 2.450151 2.837851 1.407826 2.457479 0.000000 1.826268 14.220140 15.122046 4.206579 15.216172 16.671635 14.111364 10.147800 7.663076 9.028969 6.510735 5.124811 11.496456 12.504427 2.807010 2.434847 2.429538 1.405180 1.411069 0.000000 9.447583 6.589393 7.754143 4.133924 8.167372 9.251333 6.978469 2.707915 1.107311 2.165291 2.193476 2.795295 4.071045 4.852120 5.183927 5.369078 6.436683 6.732574 7.607451 7.716006 0.000000 9.439282 6.824304 7.435198 4.125162 7.706931 8.971761 6.418379 2.726675 1.110822 2.176991 2.184026 2.784318 4.148519 5.051215 5.174408 5.355461 6.431092 6.720169 7.601516 7.707092 1.780710 0.000000 10.993763 5.654438 6.399676 5.063122 6.145534 8.015540 5.812864 2.161549 2.182995 1.117972 2.768341 4.198853 2.864734 4.304645 6.408189 7.060542 7.356559 8.464944 8.708631 9.180375 3.090642 2.549401 0.000000 11.021374 5.333237 6.730300 5.105788 6.695050 8.287212 6.382447 2.098262 2.179307 1.107955 2.810770 4.224859 2.722333 4.022766 6.444539 7.084536 7.399967 8.487708 8.747840 9.210600 2.505400 3.093881 1.784004 0.000000 8.538193 8.086518 8.872206 2.624035 8.658645 10.483429 8.107515 4.173302 2.190953 2.808196 1.106726 2.157915 5.258183 6.581822 3.959985 4.786934 4.836651 6.149743 6.184551 6.724482 3.110442 2.541708 2.554283 3.166921 0.000000 8.534537 7.898844 9.150351 2.618895 9.079143 10.733378 8.566302 4.167675 2.188228 2.802646 1.106725 2.157077 5.205088 6.439303 3.956552 4.789468 4.827718 6.151087 6.176748 6.721144 2.551157 3.103098 3.096392 2.598611 1.778936 0.000000 6.864208 9.336696 10.022002 2.123078 10.188261 11.564514 8.976221 5.203667 2.819519 4.250304 2.189433 1.110525 6.601537 7.579177 2.753851 2.842751 4.076383 4.194758 5.109786 5.138315 3.166766 2.598262 4.433283 4.796340 2.519010 3.091726 0.000000 6.864365 9.167343 10.267395 2.122779 10.548981 11.789383 9.392979 5.194173 2.813054 4.243213 2.189241 1.110387 6.554313 7.448528 2.755010 2.850870 4.072495 4.200481 5.106622 5.139046 2.604732 3.151784 4.768718 4.433881 3.092269 2.520981 1.804505 0.000000 11.890492 4.468874 5.004756 6.429705 5.496803 6.523039 4.081290 1.028504 2.679432 2.106476 4.141029 5.129517 2.101813 2.690413 7.578364 7.784523 8.795438 9.148107 10.018026 10.156621 2.940832 2.482852 2.586556 2.984547 4.393617 4.673949 5.078229 5.320504 0.000000 13.354864 3.004273 4.669062 7.473574 4.712219 6.138267 4.750958 2.096571 4.085679 2.669057 5.108315 6.482932 1.106590 2.179604 8.800734 9.344077 9.791880 10.750258 11.136456 11.552187 4.239403 4.637033 3.058719 2.403040 5.335600 5.001536 6.886163 6.623277 2.986621 0.000000 13.718342 3.003813 3.617319 7.854541 3.448630 5.216809 3.445910 2.178100 4.367642 2.965226 5.465366 6.821312 1.114808 2.176477 9.173632 9.677890 10.192667 11.084903 11.531923 11.918573 4.810779 4.532165 2.883544 3.288855 5.426259 5.668254 6.970652 7.159478 2.545814 1.785456 0.000000 14.363926 2.434268 2.829093 8.910229 3.958540 4.180752 2.256382 2.745218 5.107063 4.194975 6.565581 7.612087 2.190635 1.110397 10.075277 10.249300 11.288842 11.598042 12.521385 12.644041 5.123166 5.025868 4.604167 4.658660 6.823688 6.904491 7.608452 7.676157 2.558241 3.103845 2.520755 0.000000 14.019599 2.438441 4.091545 8.587069 5.115820 5.283239 3.970048 2.689459 4.875163 4.007405 6.283891 7.316831 2.206263 1.105772 9.744681 9.936394 10.939365 11.279011 12.167041 12.303346 4.589560 5.124047 4.738437 4.101419 6.769257 6.383408 7.535270 7.179709 2.997512 2.564535 3.113980 1.792728 0.000000 4.962689 11.226804 12.058956 2.793524 12.383681 13.553293 10.983313 7.173629 4.795736 6.309456 4.120511 2.600493 8.606406 9.428902 2.196243 1.093438 3.457149 2.165779 3.931130 3.419104 4.701085 4.683346 6.664251 6.679545 4.637305 4.644791 2.350470 2.366406 7.058007 8.820938 9.119129 9.471639 9.182823 0.000000 4.981446 12.508723 13.521536 2.564634 13.274557 15.130335 12.757580 8.623485 6.275480 7.244757 4.772155 4.035952 9.740195 11.011081 2.169126 3.439899 1.093862 3.923420 2.182006 3.430339 6.627665 6.625038 7.162911 7.214132 4.679508 4.666029 4.511849 4.504898 8.877158 9.598287 10.019359 11.334783 10.979413 4.353201 0.000000 2.925932 13.698629 14.505992 4.668866 14.846067 15.980833 13.376745 9.662416 7.285247 8.790431 6.504279 4.976497 11.097915 11.891210 3.442883 2.180485 3.923605 1.093899 3.446503 2.174204 7.157931 7.143604 9.102113 9.118007 6.911373 6.915524 4.725585 4.734052 9.517202 11.297598 11.605079 11.905339 11.602317 2.492593 5.017317 0.000000 2.929356 14.793398 15.768435 4.559552 15.624460 17.363774 14.892158 10.807267 8.357601 9.510051 6.960618 5.877268 12.024573 13.205612 3.444185 3.931538 2.176926 3.445976 1.093710 2.180239 8.569064 8.565199 9.500606 9.543370 6.966694 6.956237 6.115014 6.109676 10.957884 11.941359 12.352050 13.458709 13.093744 5.024766 2.524259 4.345981 0.000000 17.733174 4.163146 2.360995 11.968743 1.003813 2.823927 3.227002 6.351280 8.570809 7.267511 9.654737 10.961806 5.202503 4.996962 13.263634 13.734897 14.247015 15.112854 15.574374 15.959900 9.039233 8.462953 6.945377 7.618413 9.412424 9.941889 10.920180 11.382147 6.295019 5.701230 4.357428 4.757417 6.029787 13.139601 14.029290 15.580452 16.365268 0.000000 1.1126496 0.0378678 0.0376400 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= 226 227 227 227 228 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14196 NPrTT= 69106 LenC2= 9498 LenP2D= 28641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 227 227 227 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2077.61932454619 -2077.31180448130 0.307520064894 -2078.01970059968 -0.707896118382 -2075.75274343549 2.266957164189 -2078.22206930615 -2.469325870666 -2078.29615877444 -0.074089468284 -2078.31751051603 -0.021351741586 -2078.32115799299 -0.003647476961 -2078.32138827875 -0.000230285763 -2078.32147417619 -0.000085897438 -2078.32143869320 0.000035482987 -2078.32143736625 0.000001326945 -2078.32143911737 -0.000001751113 -2078.32143935149 -0.000000234128 -2078.32143945469 -0.000000103192 -2078.32143946863 -0.000000013943 -2078.32143946902 -0.000000000389 -2078.32143946908 -0.000000000067 -2078.32143946902 0.000000000062 -2078.32143947 19 2.073371016904e+03 -8.472946808797e+03 2.537316796704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48390849e-02 2.41748398e-01 1.32230224e-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 17 16 16 8 8 8 8 7 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 0.047305004 -0.008987823 -0.001051200 0.000579154 0.051877883 -0.076672038 0.087325756 0.078388715 -0.011265366 -0.010103703 0.003510590 0.001024735 0.052431436 0.017624551 0.032766187 -0.202608299 0.069240436 0.044647001 0.046162461 -0.213699929 -0.007257642 -0.003104268 0.017132088 0.007721374 -0.003073279 0.004991761 -0.001821667 -0.002261895 -0.006581333 -0.012933326 -0.000970596 -0.003690273 -0.001439711 0.000144865 0.014054177 0.009101169 0.013308948 -0.003364289 0.000618967 0.017670919 -0.011173037 -0.005195334 0.003734587 0.010142476 0.007184190 -0.003483989 -0.001908320 -0.001654146 -0.001229185 -0.001939236 -0.001415229 0.001405784 -0.005662312 -0.003582648 0.005993594 0.004559787 0.003627717 -0.023574160 0.004853015 0.000756123 -0.001716657 0.001898708 0.001549532 -0.000851751 -0.001097376 0.002436186 -0.000337538 -0.000741047 0.003468366 -0.000172719 -0.003887307 0.000451643 0.001268752 -0.003249761 -0.001434787 0.000867502 -0.003038526 -0.002064746 -0.003373032 -0.004991203 -0.000992946 -0.002903864 -0.002627545 -0.004409586 0.000536912 -0.004914600 0.000640984 0.000379885 -0.005930649 -0.001454265 -0.000320513 -0.000296573 -0.003546706 -0.002822739 0.003653413 0.002330072 -0.002854400 0.002156328 0.005326474 -0.003886239 -0.003408502 -0.002619891 -0.002114441 0.002155396 0.001203599 0.001495434 -0.001573056 -0.000876372 0.001880339 0.000877091 0.000765209 -0.010728063 0.005646280 0.016068079 0.213699929 0.033499163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2078.43716676996 -2078.43722711431 -0.000060344351 -2078.43713529607 0.000091818247 -2078.43722320637 -0.000087910305 -2078.43721974997 0.000003456402 -2078.43722914645 -0.000009396480 -2078.43727045144 -0.000041304992 -2078.43727003343 0.000000418006 -2078.43726495926 0.000005074175 -2078.43726930859 -0.000004349330 -2078.43727078960 -0.000001481009 -2078.43727082044 -0.000000030837 -2078.43727082612 -0.000000005685 -2078.43727082624 -0.000000000115 -2078.43727082633 -0.000000000095 -2078.43727082636 -0.000000000024 -2078.43727083 16 2.071043875332e+03 -8.310407763030e+03 2.458064097016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -100.701298 -88.318189 -88.128137 -18.816760 -18.807755 -18.806727 -18.802378 -14.016980 -9.977968 -9.968639 -9.965737 -9.951129 -9.948470 -9.945983 -9.927372 -9.926159 -9.923926 -9.919714 -9.919639 -9.916586 -9.180311 -7.908803 -7.726745 -7.006075 -6.992273 -6.992081 -5.928899 -5.927941 -5.924840 -5.751565 -5.746080 -5.734785 -1.012767 -0.979065 -0.930921 -0.916335 -0.854233 -0.810316 -0.764471 -0.753738 -0.736972 -0.698830 -0.689233 -0.663507 -0.646022 -0.619004 -0.588825 -0.570649 -0.561455 -0.545199 -0.539637 -0.495685 -0.485711 -0.470738 -0.460168 -0.451973 -0.444841 -0.438029 -0.432693 -0.429064 -0.417762 -0.417176 -0.411582 -0.395618 -0.381082 -0.375352 -0.373490 -0.362855 -0.353377 -0.346637 -0.346047 -0.338806 -0.334242 -0.328835 -0.319147 -0.315055 -0.305253 -0.298002 -0.293024 -0.290887 -0.279634 -0.274145 -0.268064 -0.264276 -0.264144 -0.244086 -0.233224 -0.201015 -0.200510 -0.188433 -0.110102 -0.055094 -0.050619 -0.039142 -0.024708 -0.014384 0.014279 0.036751 0.039539 0.049564 0.062850 0.073761 0.084014 0.088413 0.096249 0.101454 0.111810 0.121743 0.125907 0.130883 0.138469 0.142068 0.143974 0.149332 0.150868 0.161519 0.164415 0.173880 0.180351 0.186566 0.196850 0.199985 0.204204 0.214247 0.222642 0.229365 0.240839 0.247312 0.252036 0.263040 0.274765 0.277819 0.290279 0.292196 0.293618 0.302083 0.316949 0.319786 0.322881 0.338420 0.344570 0.346966 0.352046 0.364899 0.372114 0.380079 0.384946 0.391796 0.394542 0.395992 0.404508 0.414170 0.420163 0.425106 0.431192 0.439923 0.445332 0.457559 0.459773 0.470056 0.478641 0.493474 0.504405 0.512895 0.518094 0.526691 0.539440 0.563003 0.587291 0.594446 0.600899 0.610086 0.611492 0.617768 0.627301 0.637340 0.663082 0.682833 0.687376 0.693695 0.706261 0.730093 0.737794 0.746289 0.751695 0.771934 0.781816 0.784107 0.809538 0.818138 0.821582 0.837061 0.865680 0.886426 0.894458 0.898746 0.916253 0.934025 0.938123 0.961832 0.969697 0.972321 0.978069 1.003060 1.014060 1.029717 1.038006 1.064412 1.080574 1.085919 1.103031 1.113769 1.131274 1.137397 1.153578 1.160464 1.175417 1.179997 1.235812 1.260171 1.290904 1.309378 1.341854 1.407094 1.457925 1.510411 1.538890 1.788527 4.971264 5.014858 5.022773 5.098741 5.119770 5.163394 5.876431 5.907179 5.911170 7.088151 7.328772 8.803912 22.253214 22.463929 22.496302 22.506608 22.547937 22.555235 22.593931 22.607108 22.620801 22.653063 22.673769 22.757347 31.473365 41.327635 41.358579 41.417421 41.553555 191.279118 191.556114 217.705096 137.016911 121.098391 121.096416 29.119400 29.118709 29.118548 29.116023 22.048665 15.957146 15.958764 15.956683 15.956124 15.958802 15.959048 15.954969 15.955256 15.954971 15.954669 15.957767 15.956962 21.398089 18.407298 18.395806 20.479096 20.497613 20.497475 17.469612 17.475576 17.478733 17.455323 17.461900 17.477610 2.615244 2.524561 2.781902 2.890300 1.758954 1.876445 2.154786 1.706453 1.714860 1.626911 1.834269 2.214545 2.353368 2.273001 1.618471 1.422920 1.714609 1.404264 1.583996 1.435478 2.283305 1.130986 1.383623 1.261818 1.445422 1.643200 2.177134 1.920646 1.216973 1.326858 1.397745 1.198053 1.548923 1.401525 1.912943 1.194582 1.559779 1.750342 1.285842 1.390232 1.510388 1.364585 1.642105 1.402876 1.228735 2.218394 2.051794 2.325058 2.272147 2.275952 2.381679 2.476012 2.057136 1.152460 1.931030 1.716733 1.871233 2.876705 3.270963 1.384109 3.218559 1.708020 2.370000 2.647554 2.690762 1.960158 1.592706 1.220091 1.082484 1.171680 1.165767 1.810724 1.263611 1.417012 1.463802 1.330655 1.300626 1.346559 1.342859 1.234893 1.355915 1.461346 1.371290 1.339118 1.260185 1.281781 1.303843 1.290497 1.578451 1.341607 1.150683 1.576330 1.821755 1.530155 2.083657 1.489202 1.154950 1.361314 1.218577 1.222833 1.596869 1.440800 1.493495 1.479762 1.465627 1.748466 1.432855 1.543346 1.891228 1.906938 2.046953 1.766297 1.529350 2.530852 1.814016 2.031586 1.696877 2.207015 2.089375 2.233847 2.414958 1.844637 2.269265 2.647360 2.092402 2.424268 2.146553 2.160756 2.311990 2.523242 1.835230 2.647760 2.230756 2.468866 2.661503 2.365819 2.430135 2.708660 2.832433 2.593718 2.536602 2.444874 2.584275 2.352075 2.459994 2.529696 3.226141 2.684435 2.636777 2.681402 2.686999 2.527447 2.552372 2.849709 2.834215 2.894994 2.761638 2.818277 2.878414 2.861284 2.818544 2.786781 2.894388 2.772311 2.763683 3.017338 2.855516 3.045201 2.888052 2.794426 2.989630 2.827791 2.909407 2.964659 2.980466 2.681382 2.692811 3.200962 2.711025 2.665417 2.758588 2.581075 2.820684 2.917918 2.882818 3.072061 3.599825 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-0.03100 -0.00002 -0.02868 0.00027 -0.00007 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97452 1.01051 1.08665 0.92885 1.78370 1.80126 1.80264 0.22880 0.22758 0.22782 0.68081 0.90262 0.91654 0.60448 0.94071 0.98124 0.74118 1.22714 0.98023 1.00670 1.10533 0.89565 1.79224 1.79893 1.79964 0.21230 0.21199 0.21205 0.61247 0.68685 0.69319 0.44764 0.71427 0.75885 0.74118 1.22717 0.97944 1.00518 1.18861 0.57556 1.79558 1.79547 1.79636 0.20854 0.20991 0.21080 0.68746 0.66928 0.66875 0.27626 0.43035 0.56418 1.13233 0.85935 0.94438 0.90918 0.96310 1.19149 1.27521 0.16587 0.38637 0.43814 1.13269 0.85915 0.96932 0.96251 1.20308 1.10810 1.01502 0.47645 0.48821 0.34339 1.13292 0.85883 0.98862 1.01363 0.85679 1.20731 1.17827 0.29677 0.47586 0.48287 1.13290 0.85887 0.98531 1.01382 1.06689 1.00813 1.17107 0.40460 0.37510 0.48469 1.15929 0.83110 0.82971 0.74100 0.91835 0.94236 1.19406 0.09109 0.13146 0.44269 1.17428 0.81424 0.72281 0.62468 0.85311 0.88633 0.92184 0.06787 0.14114 0.17628 1.17434 0.81426 0.73241 0.62391 0.81274 0.89042 0.92285 0.03352 0.14707 0.21081 1.17426 0.81420 0.72343 0.62639 0.84890 0.89568 0.92655 0.04939 0.14579 0.18908 1.17442 0.81413 0.74489 0.63080 0.77649 0.87511 0.92977 0.04621 0.13549 0.18130 1.17434 0.81429 0.73429 0.59791 0.80149 0.90118 0.92606 0.00601 0.14013 0.17226 1.17435 0.81412 0.71735 0.82962 0.78968 0.91015 0.94035 0.11067 0.20706 0.26888 1.17446 0.81408 0.77754 0.28751 0.78726 0.90576 0.84017 -0.07846 -0.01348 0.13671 1.17432 0.81418 0.74823 0.51985 0.92600 0.88515 0.82605 0.06848 0.12022 0.24728 1.17435 0.81412 0.75077 0.54665 0.90260 0.90817 0.81513 0.02649 0.19547 0.22976 1.17438 0.81407 0.75191 0.53451 0.90045 0.90879 0.80461 -0.03859 0.15317 0.20208 1.17439 0.81412 0.75514 0.51216 0.93341 0.88083 0.79906 0.08662 0.03896 0.19069 1.17447 0.81403 0.74750 0.64542 0.76266 0.91036 0.86745 -0.03815 0.03571 0.19812 0.51158 0.27050 0.51266 0.30055 0.51153 0.28742 0.51453 0.26562 0.51113 0.27252 0.51100 0.27326 0.51417 0.27931 0.51405 0.27683 0.50171 0.22869 0.51327 0.26565 0.50900 0.26082 0.49597 0.19521 0.50236 0.19798 0.51590 0.23111 0.51085 0.23255 0.51169 0.23583 0.51145 0.23218 0.47303 0.14660 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 Cl S S O O O O N 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 -0.066583 0.103366 0.969910 -0.265414 -0.557919 -0.491868 -0.501376 -0.281106 -0.382590 -0.362338 -0.393663 -0.308605 -0.267962 -0.762235 0.368477 -0.329758 -0.363520 -0.205377 -0.185370 -0.117580 0.217920 0.186789 0.201054 0.219848 0.216359 0.215748 0.206524 0.209122 0.269596 0.221082 0.230178 0.308817 0.299660 0.252988 0.256604 0.252482 0.256370 0.380372 0.00000 3.79225519e-01 3.63829056e-01 1.15523609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9639 0.9248 0.2936 1.3677 -217.1354 -142.7530 -138.0674 -5.8934 -9.1744 2.6307 -51.1501 23.2323 27.9179 -5.8934 -9.1744 2.6307 274.5732 6.1674 41.6148 107.3565 133.5327 138.2482 0.6868 1.1638 1.1865 23.4068 -38604.8935 -824.1304 -582.9479 83.6330 -1185.1483 234.4526 14.5731 -322.6759 -1.2354 -5661.5411 -5073.2388 -238.0201 140.9509 -19.7587 108.3020 0 -2078.4372708 6.901E-9 1.197E-5 -38.0288737,17.2726189,20.7562548,-4.3816254,-6.8209277,1.9558382 C01 [X(C12H18Cl1N1O4S2)] 0.3792255 0.3638291 0.1155236 @ -0.000004414 0.000001110 0.000001261 -0.000039618 0.000020250 -0.000023795 0.000009378 -0.000050018 0.000032852 -0.000009982 -0.000023429 -0.000000545 -0.000004990 0.000004998 0.000008972 0.000015546 0.000027381 -0.000019846 -0.000016189 0.000016559 0.000007052 -0.000019315 0.000002720 0.000026877 -0.000000879 0.000004254 0.000002609 -0.000011122 -0.000012836 -0.000013864 -0.000002971 -0.000000908 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-0.000001393 0.000002688 321.71569999999986 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,4,2;5,6,7,3/E:(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1;2.1,3.1,4.3/rA:38ClS1S3OOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210369 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18ClNO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.71569999999986 0 1 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,4,2;5,6,7,3/E:(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1;2.1,3.1,4.3/rA:38ClS1S3OOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19834.inp" -scrdir="/scratch/" chk=000210369-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210369 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 35 32 32 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000020 0.092484 0.027447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.245028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.8624796443 260 588 260 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.71569999999986 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,4,2;5,6,7,3/E:(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1;2.1,3.1,4.3/rA:38ClS1S3OOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.990713 0.000000 16.871464 2.476160 0.000000 6.032322 10.260838 11.236380 0.000000 17.001263 3.262458 1.861119 11.187833 0.000000 18.406362 3.510338 1.616712 12.825980 2.808094 0.000000 15.817143 3.333062 1.625065 10.400517 2.823295 2.791105 0.000000 11.918571 4.134988 5.119511 6.247805 5.465468 6.667320 4.499706 0.000000 9.441969 6.586588 7.538418 3.808301 7.739253 9.098557 6.727971 2.488014 0.000000 10.833848 5.327527 6.364034 4.971805 6.398134 7.952631 5.777929 1.474397 1.541447 0.000000 8.328697 7.860607 8.854057 2.412406 8.840171 10.444690 8.096681 3.863039 1.545222 2.559872 0.000000 6.918458 9.115105 10.051049 1.474070 10.169559 11.614436 9.153133 5.034910 2.546948 3.920409 1.530222 0.000000 13.285983 2.833093 4.024408 7.484962 4.250905 5.569552 3.818587 1.469533 3.852209 2.518438 5.073530 6.372750 0.000000 14.253766 1.869222 3.212940 8.652724 4.075735 4.580801 3.110601 2.443292 4.888184 3.807785 6.271899 7.421320 1.539504 0.000000 4.633277 11.533411 12.477538 1.402780 12.496772 14.052058 11.563320 7.479413 4.997162 6.279731 3.732917 2.464645 8.776294 9.871183 0.000000 4.116350 11.899467 12.776254 2.497232 12.977422 14.305669 11.749381 7.820039 5.360270 6.805056 4.401590 2.900162 9.210783 10.145518 1.417797 0.000000 4.109879 12.624361 13.600985 2.383297 13.489705 15.194960 12.743409 8.630786 6.186544 7.336935 4.784573 3.736775 9.851894 11.031727 1.418184 2.457238 0.000000 2.796934 13.285973 14.144588 3.765578 14.367816 15.661217 13.079533 9.214011 6.765775 8.218907 5.808490 4.314230 10.614562 11.518470 2.449247 1.414786 2.829730 0.000000 2.799543 13.933631 14.888564 3.688811 14.826762 16.472285 13.974498 9.906712 7.433479 8.659760 6.099946 4.913091 11.170375 12.301238 2.450151 2.837851 1.407826 2.457480 0.000000 1.826269 14.220139 15.122046 4.206579 15.216172 16.671635 14.111364 10.147800 7.663075 9.028969 6.510735 5.124810 11.496456 12.504427 2.807010 2.434847 2.429537 1.405180 1.411070 0.000000 9.447583 6.589393 7.754143 4.133923 8.167372 9.251334 6.978470 2.707915 1.107311 2.165291 2.193476 2.795295 4.071045 4.852120 5.183927 5.369078 6.436684 6.732574 7.607451 7.716006 0.000000 9.439283 6.824304 7.435197 4.125162 7.706931 8.971761 6.418379 2.726675 1.110823 2.176992 2.184026 2.784318 4.148519 5.051215 5.174408 5.355461 6.431092 6.720169 7.601516 7.707092 1.780710 0.000000 10.993764 5.654438 6.399676 5.063122 6.145534 8.015540 5.812864 2.161550 2.182996 1.117972 2.768341 4.198854 2.864734 4.304645 6.408190 7.060542 7.356560 8.464944 8.708631 9.180375 3.090642 2.549402 0.000000 11.021374 5.333237 6.730300 5.105787 6.695050 8.287212 6.382448 2.098263 2.179306 1.107955 2.810770 4.224859 2.722333 4.022766 6.444539 7.084535 7.399967 8.487707 8.747840 9.210600 2.505400 3.093880 1.784004 0.000000 8.538193 8.086518 8.872206 2.624034 8.658646 10.483429 8.107516 4.173303 2.190954 2.808197 1.106726 2.157915 5.258183 6.581823 3.959985 4.786933 4.836651 6.149743 6.184551 6.724481 3.110442 2.541709 2.554284 3.166921 0.000000 8.534537 7.898844 9.150351 2.618894 9.079143 10.733378 8.566303 4.167675 2.188228 2.802647 1.106725 2.157077 5.205088 6.439303 3.956552 4.789467 4.827718 6.151086 6.176748 6.721144 2.551157 3.103098 3.096393 2.598612 1.778936 0.000000 6.864209 9.336696 10.022001 2.123078 10.188261 11.564515 8.976221 5.203667 2.819519 4.250304 2.189433 1.110525 6.601537 7.579177 2.753851 2.842751 4.076383 4.194757 5.109786 5.138314 3.166766 2.598262 4.433283 4.796339 2.519011 3.091726 0.000000 6.864366 9.167342 10.267394 2.122780 10.548980 11.789383 9.392979 5.194173 2.813054 4.243213 2.189241 1.110388 6.554312 7.448528 2.755011 2.850870 4.072495 4.200481 5.106622 5.139046 2.604732 3.151784 4.768719 4.433880 3.092269 2.520981 1.804505 0.000000 11.890492 4.468873 5.004756 6.429705 5.496803 6.523040 4.081291 1.028503 2.679432 2.106476 4.141029 5.129517 2.101812 2.690412 7.578364 7.784523 8.795439 9.148107 10.018026 10.156621 2.940832 2.482853 2.586556 2.984547 4.393618 4.673950 5.078229 5.320504 0.000000 13.354864 3.004272 4.669062 7.473574 4.712219 6.138267 4.750958 2.096571 4.085679 2.669057 5.108314 6.482932 1.106590 2.179604 8.800734 9.344077 9.791880 10.750257 11.136456 11.552186 4.239402 4.637033 3.058719 2.403040 5.335600 5.001536 6.886163 6.623277 2.986620 0.000000 13.718342 3.003813 3.617318 7.854541 3.448630 5.216809 3.445911 2.178100 4.367642 2.965226 5.465366 6.821312 1.114808 2.176478 9.173633 9.677891 10.192667 11.084903 11.531924 11.918573 4.810780 4.532166 2.883544 3.288855 5.426260 5.668255 6.970652 7.159478 2.545814 1.785456 0.000000 14.363926 2.434268 2.829093 8.910228 3.958540 4.180752 2.256383 2.745218 5.107063 4.194975 6.565580 7.612087 2.190636 1.110397 10.075277 10.249299 11.288842 11.598041 12.521385 12.644040 5.123166 5.025868 4.604167 4.658660 6.823688 6.904492 7.608452 7.676157 2.558241 3.103844 2.520755 0.000000 14.019599 2.438441 4.091545 8.587068 5.115820 5.283239 3.970048 2.689459 4.875163 4.007405 6.283891 7.316831 2.206263 1.105772 9.744681 9.936394 10.939365 11.279010 12.167041 12.303345 4.589560 5.124046 4.738437 4.101420 6.769258 6.383408 7.535270 7.179708 2.997512 2.564535 3.113980 1.792729 0.000000 4.962689 11.226804 12.058956 2.793524 12.383681 13.553293 10.983313 7.173629 4.795736 6.309457 4.120511 2.600493 8.606406 9.428902 2.196243 1.093438 3.457149 2.165779 3.931131 3.419104 4.701086 4.683346 6.664252 6.679545 4.637305 4.644791 2.350470 2.366406 7.058007 8.820938 9.119130 9.471639 9.182824 0.000000 4.981446 12.508722 13.521536 2.564634 13.274557 15.130336 12.757580 8.623485 6.275480 7.244758 4.772156 4.035952 9.740195 11.011081 2.169126 3.439899 1.093863 3.923420 2.182007 3.430340 6.627665 6.625039 7.162911 7.214131 4.679507 4.666028 4.511849 4.504898 8.877158 9.598287 10.019360 11.334783 10.979413 4.353201 0.000000 2.925933 13.698629 14.505993 4.668867 14.846067 15.980834 13.376746 9.662416 7.285248 8.790431 6.504280 4.976498 11.097915 11.891211 3.442883 2.180485 3.923605 1.093900 3.446504 2.174204 7.157932 7.143605 9.102114 9.118007 6.911374 6.915524 4.725585 4.734053 9.517203 11.297598 11.605080 11.905340 11.602318 2.492594 5.017318 0.000000 2.929356 14.793397 15.768435 4.559553 15.624460 17.363774 14.892159 10.807267 8.357601 9.510051 6.960619 5.877268 12.024572 13.205612 3.444185 3.931538 2.176926 3.445976 1.093710 2.180240 8.569065 8.565199 9.500607 9.543370 6.966694 6.956237 6.115014 6.109676 10.957885 11.941359 12.352050 13.458709 13.093744 5.024766 2.524259 4.345981 0.000000 17.733174 4.163146 2.360994 11.968742 1.003812 2.823926 3.227001 6.351279 8.570809 7.267510 9.654736 10.961805 5.202503 4.996962 13.263634 13.734897 14.247015 15.112853 15.574373 15.959900 9.039233 8.462953 6.945376 7.618413 9.412425 9.941889 10.920180 11.382146 6.295019 5.701230 4.357427 4.757416 6.029787 13.139601 14.029290 15.580453 16.365268 0.000000 C12H18ClNO4S2 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 0 321.71569999999986 AuxInfo=1/0/N:9,11,18,19,16,17,10,13,12,14,20,15,1,8,4,2;5,6,7,3/E:(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1;2.1,3.1,4.3/rA:38ClS1S3OOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;s8s9;s9;s4s11;s8;s2s13;s4;s15;s15;s16;s17;s1s18s19;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1126496 0.0378678 0.0376400 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= 14196 NPrTT= 69106 LenC2= 9498 LenP2D= 28641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 225 225 226 226 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2077.68511220183 -2077.93265241867 -0.247540216838 -2077.77274125312 0.159911165553 -2075.90604561423 1.866695638891 -2075.90614226279 -0.000096648567 -2074.41636909942 1.489773163376 -2057.99355479117 16.422814308250 -2070.18914198850 -12.195587197328 -2072.99375780400 -2.804615815505 -2077.75845126460 -4.764693460596 -2076.01602853369 1.742422730904 -2078.26605577254 -2.250027238848 -2077.17859852209 1.087457250447 -2078.04244781296 -0.863849290862 -2078.31437129211 -0.271923479153 -2077.68754256738 0.626828724730 -2078.37287507398 -0.685332506600 -2077.69521256790 0.677662506077 -2078.40734190758 -0.712129339677 -2078.12340293757 0.283938970014 -2078.40888119148 -0.285478253913 -2078.43667846627 -0.027797274793 -2078.43721932660 -0.000540860330 -2078.43725675200 -0.000037425394 -2078.43727951051 -0.000022758509 -2078.43728036941 -0.000000858903 -2078.43728059595 -0.000000226538 -2078.43728062583 -0.000000029883 -2078.43728063359 -0.000000007758 -2078.43728063461 -0.000000001022 -2078.43728063522 -0.000000000608 -2078.43728063515 0.000000000071 -2078.43728063524 -0.000000000093 -2078.43728064 33 2.071043854754e+03 -8.310407594128e+03 2.458063979094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540564. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.47D+04 1.55D+02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.55D+03 1.93D+01. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.27D+01 1.04D+00. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.73D-02 2.66D-02. 79 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 6.37D-06 2.11D-04. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.86D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.88D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.343 13.165 176.232 19.322 -4.912 151.486 1772.407 106.596 452.070 98.222 42.101 353.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2719.500S 2017-11-11T00:06:43.000+01:00 -100.70130 -88.31819 -88.12814 -18.81676 -18.80775 -18.80673 -18.80238 -14.01698 -9.97797 -9.96864 -9.96574 -9.95113 -9.94847 -9.94598 -9.92737 -9.92616 -9.92393 -9.91972 -9.91964 -9.91659 -9.18031 -7.90880 -7.72674 -7.00608 -6.99227 -6.99208 -5.92890 -5.92794 -5.92484 -5.75156 -5.74608 -5.73478 -1.01277 -0.97907 -0.93092 -0.91633 -0.85423 -0.81032 -0.76447 -0.75374 -0.73697 -0.69883 -0.68923 -0.66351 -0.64602 -0.61900 -0.58882 -0.57065 -0.56146 -0.54520 -0.53964 -0.49569 -0.48571 -0.47074 -0.46017 -0.45197 -0.44484 -0.43803 -0.43269 -0.42906 -0.41776 -0.41718 -0.41158 -0.39562 -0.38108 -0.37535 -0.37349 -0.36286 -0.35338 -0.34664 -0.34605 -0.33881 -0.33424 -0.32884 -0.31915 -0.31506 -0.30525 -0.29800 -0.29303 -0.29089 -0.27963 -0.27414 -0.26807 -0.26428 -0.26415 -0.24409 -0.23322 -0.20101 -0.20051 -0.18843 -0.11010 -0.05510 -0.05062 -0.03914 -0.02471 -0.01439 0.01428 0.03675 0.03954 0.04957 0.06285 0.07376 0.08401 0.08841 0.09625 0.10145 0.11181 0.12174 0.12591 0.13088 0.13847 0.14207 0.14398 0.14933 0.15087 0.16152 0.16441 0.17388 0.18035 0.18657 0.19685 0.19999 0.20420 0.21425 0.22264 0.22936 0.24084 0.24732 0.25200 0.26306 0.27477 0.27780 0.29028 0.29220 0.29362 0.30209 0.31695 0.31979 0.32288 0.33842 0.34456 0.34696 0.35204 0.36490 0.37211 0.38008 0.38493 0.39180 0.39453 0.39598 0.40450 0.41417 0.42016 0.42510 0.43119 0.43993 0.44533 0.45756 0.45978 0.47005 0.47864 0.49347 0.50440 0.51290 0.51809 0.52669 0.53944 0.56301 0.58729 0.59445 0.60090 0.61009 0.61150 0.61779 0.62731 0.63734 0.66308 0.68285 0.68737 0.69370 0.70626 0.73010 0.73779 0.74629 0.75170 0.77194 0.78182 0.78411 0.80953 0.81814 0.82158 0.83706 0.86568 0.88643 0.89446 0.89875 0.91625 0.93402 0.93812 0.96183 0.96970 0.97232 0.97806 1.00306 1.01406 1.02973 1.03801 1.06442 1.08057 1.08593 1.10303 1.11377 1.13127 1.13740 1.15358 1.16046 1.17542 1.18000 1.23582 1.26016 1.29090 1.30937 1.34186 1.40709 1.45792 1.51041 1.53889 1.78853 4.97125 5.01488 5.02279 5.09874 5.11977 5.16339 5.87643 5.90718 5.91117 7.08816 7.32877 8.80391 22.25321 22.46393 22.49630 22.50660 22.54793 22.55523 22.59393 22.60710 22.62080 22.65306 22.67377 22.75734 31.47337 41.32763 41.35858 41.41742 41.55355 191.27912 191.55612 217.70509 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 Cl S S O O O O N 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 -0.066588 0.103374 0.969881 -0.265427 -0.557915 -0.491866 -0.501371 -0.281137 -0.382606 -0.362275 -0.393690 -0.308533 -0.267953 -0.762228 0.368505 -0.329776 -0.363511 -0.205410 -0.185393 -0.117547 0.217922 0.186794 0.201041 0.219833 0.216368 0.215752 0.206498 0.209098 0.269593 0.221081 0.230182 0.308814 0.299664 0.252968 0.256613 0.252493 0.256379 0.380375 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 20 Cl S S O O O O N C C C C C C C C C C C C -0.066588 0.103374 0.969881 -0.265427 -0.177540 -0.491866 -0.501371 -0.011545 0.022110 0.058599 0.038430 0.107063 0.183310 -0.153750 0.368505 -0.076808 -0.106897 0.047083 0.070986 -0.117547 0.00000 -3.73707084e-01 -3.75790234e-01 9.30045064e-02 4.75342752e+02 1.31652740e+01 1.76231864e+02 1.93219555e+01 -4.91233339e+00 1.51485753e+02 -1.6113 0.0004 0.0005 0.0021 1.6477 7.4115 12.8617 16.4777 19.5784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6097 15.8541 19.4597 27.4252 31.4533 44.7451 66.1557 81.9626 87.7111 117.1226 122.0800 128.7319 134.1250 146.3901 152.5554 161.5465 171.3220 188.6968 213.0277 240.9003 244.8715 280.8438 301.4120 306.3645 315.2201 317.5081 387.4080 402.6803 412.2132 415.5226 480.9447 499.1944 500.1510 525.6110 616.5249 622.6693 639.7513 696.6826 700.0215 742.8137 752.4167 793.1062 799.1602 817.3066 824.8505 828.4436 924.5208 932.6393 934.3333 952.9879 968.2867 981.4418 990.5197 1022.5245 1035.3967 1058.9558 1066.6761 1069.6633 1071.7629 1108.0609 1109.6634 1114.9436 1151.0685 1159.0095 1174.0360 1191.0509 1220.9500 1240.2182 1251.2448 1273.4893 1284.5884 1289.8870 1289.9701 1293.4426 1321.3798 1350.5802 1368.4040 1383.2482 1388.8794 1405.3209 1419.8234 1456.9155 1468.8074 1470.0863 1474.2050 1481.8689 1488.7649 1493.1674 1584.5988 1604.8694 2877.9620 2918.0040 2945.1146 2958.0555 2963.6835 2996.2629 3002.1896 3003.5714 3027.5806 3030.2400 3055.7500 3065.9313 3156.8270 3158.6149 3175.3650 3179.3831 3452.6531 3453.9181 8.6182 5.1693 9.5312 5.0048 8.1664 5.1082 3.7208 3.4494 2.4248 3.4661 5.5121 2.6202 4.6535 2.3067 3.6757 5.1340 3.1535 2.1012 4.0613 5.5993 4.5761 8.6891 5.5818 6.2081 5.3555 7.1077 6.3431 12.2904 4.4238 3.0129 4.0610 2.8307 3.8033 17.1947 1.3068 6.5171 7.5022 3.4469 4.8296 1.2125 1.0778 6.5127 1.2695 1.1813 1.5434 14.5843 1.2897 1.2753 9.0892 1.3394 4.9155 2.2288 3.9333 2.7238 3.1911 1.2590 2.9702 2.5743 2.6659 1.9014 1.6458 1.3319 1.8214 2.0013 1.1817 1.4202 4.0308 1.2302 1.2442 1.2650 1.0604 1.1759 1.2199 1.1202 1.2700 1.3956 4.0991 1.4254 1.6544 3.7853 1.0802 1.2421 1.4745 1.0896 1.3209 1.1375 1.1215 1.1089 7.4302 6.6272 1.0703 1.0692 1.0552 1.0634 1.0635 1.0624 1.1058 1.0837 1.0905 1.0998 1.0983 1.1049 1.0878 1.0884 1.0965 1.0977 1.0672 1.0737 0.0008 0.0008 0.0021 0.0022 0.0048 0.0060 0.0096 0.0137 0.0110 0.0280 0.0484 0.0256 0.0493 0.0291 0.0504 0.0789 0.0545 0.0441 0.1086 0.1915 0.1617 0.4038 0.2988 0.3433 0.3135 0.4222 0.5609 1.1742 0.4429 0.3065 0.5534 0.4156 0.5606 2.7988 0.2927 1.4887 1.8091 0.9857 1.3944 0.3942 0.3595 2.4136 0.4777 0.4649 0.6187 5.8974 0.6495 0.6536 4.6750 0.7167 2.7154 1.2649 2.2737 1.6779 2.0156 0.8318 1.9912 1.7354 1.8042 1.3755 1.1940 0.9755 1.4218 1.5839 0.9597 1.1870 3.5402 1.1149 1.1477 1.2087 1.0310 1.1527 1.1960 1.1042 1.3065 1.4999 4.5224 1.6069 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