Gaussian 09 GINC-KIMIK2032 CBGUSER 000194920 EM64L-G09RevD.01 2-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 242.18699999999984 1 1 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8797.inp" -scrdir="/scratch/" chk=000194920.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 000194920 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 16 17 8 14 13 36 13 14 7 9 10 11 8 18 19 12 20 21 22 23 24 25 26 27 28 29 13 30 31 15 16 32 33 34 35 37 38 39 1.8142 1.8004 1.4525 1.4118 1.397 1.0013 1.1978 1.1999 1.5274 1.5128 1.5155 1.5117 1.5417 1.1198 1.1226 1.5281 1.1165 1.108 1.1054 1.1113 1.1068 1.1075 1.1071 1.1051 1.1071 1.1107 1.496 1.1163 1.1283 1.4951 1.5228 1.1185 1.1161 1.1087 1.1088 1.0943 1.1026 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 13 7 7 7 9 9 10 6 6 6 8 8 18 2 2 2 7 7 12 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 8 8 8 13 13 30 3 3 4 2 2 5 14 14 14 16 16 32 1 1 1 15 15 34 1 1 1 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 36 9 10 11 10 11 11 8 18 19 18 19 19 7 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 4 12 12 5 15 15 16 32 33 32 33 33 15 34 35 34 35 35 37 38 39 38 39 39 103.5916 118.8846 111.3259 110.2449 108.3601 110.3182 108.8717 109.9559 109.0485 114.0746 109.4067 108.7385 108.5857 109.0195 106.7646 102.6324 109.5158 108.2756 112.0431 113.8226 110.1802 111.9179 112.0282 111.3355 107.0142 106.4007 107.8439 111.8944 111.6466 111.7909 106.8702 107.3579 106.9805 111.981 111.7502 111.4866 107.5435 107.9051 105.8698 115.2211 111.7774 108.7443 109.5235 107.578 103.2212 119.2437 111.178 129.5744 119.0395 107.7261 133.234 110.9597 108.5116 111.0403 110.6042 111.2158 104.2855 108.9455 111.5525 106.6 111.6342 112.0436 105.9528 112.9564 107.4569 112.365 107.6702 108.8992 107.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 14 14 14 8 8 36 36 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 18 18 18 19 19 19 2 2 2 7 7 7 20 20 20 8 8 30 30 31 31 2 2 2 5 5 5 14 14 14 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 14 14 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 34 35 37 38 39 7 12 20 5 15 4 12 8 18 19 8 18 19 8 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 12 20 2 12 20 2 12 20 13 30 31 13 30 31 13 30 31 3 4 3 4 3 4 16 32 33 16 32 33 1 34 35 1 34 35 1 34 35 -88.4918 35.1967 150.4173 61.9236 -179.4717 -61.7637 169.5812 -71.2429 48.9221 -1.9452 178.2571 2.9409 -177.7131 -55.2943 -177.132 66.6085 -174.349 63.8133 -52.4462 66.3382 -55.4994 -171.759 73.5902 -166.2086 -45.3507 -167.6673 -47.4661 73.3918 -48.2571 71.9441 -167.198 -56.8886 -176.6236 63.5717 -176.806 63.459 -56.3458 63.2202 -56.5148 -176.3196 -171.8396 67.4291 -50.8293 -50.0359 -170.7672 70.9744 69.2663 -51.465 -169.7234 -87.7343 154.8722 29.0256 34.5546 -82.839 151.3144 150.5177 33.1242 -92.7224 176.6151 -57.5129 55.794 -70.1917 55.6804 168.9872 57.6205 -176.5074 -63.2006 10.2093 -170.5309 -116.813 62.4468 131.6638 -49.0765 139.4172 -98.8699 15.1843 -40.34 81.3729 -164.5729 -171.7272 64.6328 -54.0258 67.7925 -55.8474 -174.506 -47.5942 -171.2342 70.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 11325 NPrTT= 55700 LenC2= 9864 LenP2D= 30973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.54D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00103 0.00230 0.00243 0.00304 0.00369 0.00401 0.00438 0.00490 0.00527 0.00672 0.00974 0.01621 0.01727 0.03641 0.03700 0.03728 0.04318 0.04569 0.04661 0.04794 0.04882 0.04930 0.05240 0.05325 0.05378 0.05555 0.05585 0.05621 0.05778 0.05796 0.05817 0.05861 0.05895 0.05914 0.07786 0.08984 0.09424 0.09732 0.09944 0.10199 0.11473 0.11780 0.13104 0.13583 0.13846 0.14335 0.14738 0.15015 0.15707 0.15768 0.15927 0.15961 0.16000 0.16003 0.16007 0.16016 0.16106 0.16166 0.16265 0.16614 0.17512 0.20236 0.21518 0.22038 0.22572 0.23586 0.24767 0.24899 0.25073 0.25330 0.25483 0.26542 0.27714 0.29041 0.29457 0.30115 0.30636 0.30854 0.30953 0.31090 0.31409 0.31613 0.31803 0.31895 0.31988 0.32125 0.32368 0.32487 0.32696 0.32728 0.32805 0.32869 0.32888 0.32916 0.32938 0.33065 0.33102 0.33123 0.33338 0.33521 0.34041 0.34325 0.37945 0.38839 0.43064 0.43616 0.46036 0.47773 0.95535 1.04472 RFO step: Lambda=-4.40193059D-08. 1 2 0.00065830 0.00000041 0.00000028 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.55855 3.56259 2.82178 2.71224 2.67570 1.88336 2.34323 2.35531 2.93274 2.88865 2.89359 2.89442 2.89467 2.08586 2.08189 2.92047 2.08485 2.07721 2.08021 2.07993 2.07999 2.08000 2.07981 2.08061 2.08030 2.07391 2.87918 2.09016 2.08838 2.85651 2.91980 2.09586 2.08603 2.08258 2.08429 2.08197 2.08011 2.08127 1.74224 2.01369 1.90448 1.93977 1.87337 1.94036 1.89787 1.91520 1.89585 2.03687 1.85423 1.84753 1.92563 1.87992 1.91665 1.86685 1.90169 1.90129 1.93264 1.97080 1.88944 1.91332 1.89320 1.90468 1.90945 1.91979 1.92316 1.90268 1.90209 1.90576 1.91595 1.91855 1.91860 1.89569 1.89813 1.89866 1.91931 1.94135 1.91005 2.02764 1.94538 1.89142 1.88793 1.84976 1.85151 2.13457 1.96298 2.18560 2.11211 1.93554 2.23554 1.96575 1.87319 1.92084 1.91315 1.93796 1.84808 1.95470 1.90458 1.83242 1.94235 1.94091 1.88443 1.94761 1.84856 1.91896 1.90451 1.93397 1.90797 -1.36319 0.79539 2.81166 1.17463 -3.03809 -0.97861 2.78969 -1.40359 0.65430 -0.09491 3.04955 0.05933 -3.07359 -0.79758 -2.95265 1.29322 -2.87081 1.25731 -0.78000 1.34127 -0.81380 -2.85111 1.26520 -2.93396 -0.83840 -2.95954 -0.87552 1.22005 -0.88812 1.19590 -2.99172 -0.92856 -3.01948 1.16773 -3.02859 1.16367 -0.93231 1.17106 -0.91987 -3.01585 -3.06323 1.13141 -0.94770 -0.91026 -2.99880 1.20527 1.16241 -0.92614 -3.00525 -1.24246 2.97083 0.84883 0.87544 -1.19445 2.96673 2.96734 0.89744 -1.22456 2.96631 -1.14370 0.88740 -1.26824 0.90494 2.93604 0.90095 3.07413 -1.17796 0.03285 -3.09978 -2.16952 0.98104 2.13428 -0.99834 2.63910 -1.53691 0.46641 -0.49937 1.60781 -2.67206 -3.12303 1.02293 -1.07880 1.07603 -1.06120 3.12026 -0.95978 -3.09700 1.08446 0.00002 -0.00002 0.00001 0.00006 -0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00023 -0.00024 -0.00037 -0.00026 -0.00028 -0.00040 0.00146 0.00141 0.00159 0.00154 0.00155 0.00150 0.00074 0.00076 0.00068 0.00070 0.00073 0.00065 -0.00029 -0.00029 -0.00036 -0.00030 -0.00030 -0.00037 -0.00021 -0.00021 -0.00028 3.55862 3.56245 2.82180 2.71235 2.67565 1.88335 2.34323 2.35530 2.93271 2.88858 2.89358 2.89446 2.89464 2.08586 2.08192 2.92044 2.08486 2.07722 2.08021 2.07994 2.07999 2.08000 2.07981 2.08062 2.08029 2.07389 2.87907 2.09019 2.08836 2.85646 2.91980 2.09590 2.08600 2.08257 2.08428 2.08201 2.08011 2.08125 1.74218 2.01372 1.90450 1.93972 1.87335 1.94047 1.89791 1.91518 1.89579 2.03682 1.85426 1.84752 1.92570 1.87987 1.91663 1.86694 1.90156 1.90129 1.93271 1.97071 1.88950 1.91335 1.89327 1.90470 1.90943 1.91972 1.92314 1.90270 1.90213 1.90578 1.91594 1.91854 1.91856 1.89561 1.89813 1.89869 1.91939 1.94135 1.91001 2.02768 1.94521 1.89142 1.88800 1.84985 1.85148 2.13460 1.96294 2.18560 2.11211 1.93546 2.23561 1.96586 1.87315 1.92085 1.91313 1.93793 1.84803 1.95463 1.90460 1.83238 1.94241 1.94094 1.88443 1.94766 1.84865 1.91902 1.90433 1.93391 1.90802 -1.36400 0.79461 2.81087 1.17391 -3.03894 -0.97933 2.78898 -1.40423 0.65365 -0.09462 3.04981 0.05912 -3.07384 -0.79805 -2.95322 1.29266 -2.87129 1.25673 -0.78058 1.34081 -0.81436 -2.85167 1.26483 -2.93430 -0.83871 -2.95993 -0.87588 1.21971 -0.88858 1.19547 -2.99212 -0.92833 -3.01926 1.16796 -3.02831 1.16394 -0.93203 1.17137 -0.91957 -3.01553 -3.06374 1.13086 -0.94823 -0.91077 -2.99936 1.20474 1.16190 -0.92670 -3.00578 -1.24229 2.97107 0.84901 0.87569 -1.19414 2.96699 2.96759 0.89776 -1.22430 2.96600 -1.14402 0.88695 -1.26847 0.90469 2.93567 0.90069 3.07386 -1.17836 0.03430 -3.09837 -2.16793 0.98259 2.13583 -0.99684 2.63983 -1.53615 0.46709 -0.49867 1.60854 -2.67141 -3.12331 1.02264 -1.07916 1.07573 -1.06150 3.11988 -0.95998 -3.09721 1.08417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.002690 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049458e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 16 17 8 14 13 36 13 14 7 9 10 11 8 18 19 12 20 21 22 23 24 25 26 27 28 29 13 30 31 15 16 32 33 34 35 37 38 39 1.8831 1.8852 1.4932 1.4353 1.4159 0.9966 1.24 1.2464 1.5519 1.5286 1.5312 1.5317 1.5318 1.1038 1.1017 1.5454 1.1033 1.0992 1.1008 1.1007 1.1007 1.1007 1.1006 1.101 1.1008 1.0975 1.5236 1.1061 1.1051 1.5116 1.5451 1.1091 1.1039 1.1021 1.103 1.1017 1.1007 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 8 13 7 7 7 9 9 10 6 6 6 8 8 18 2 2 2 7 7 12 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 8 8 8 13 13 30 3 3 4 2 2 5 14 14 14 16 16 32 1 1 1 15 15 34 1 1 1 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 36 9 10 11 10 11 11 8 18 19 18 19 19 7 12 20 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 4 12 12 5 15 15 16 32 33 32 33 33 15 34 35 34 35 35 37 38 39 38 39 39 99.8231 115.3758 109.1186 111.1404 107.3364 111.1746 108.7402 109.7328 108.6241 116.7041 106.2393 105.8556 110.3303 107.7113 109.8157 106.9625 108.9589 108.936 110.7319 112.9185 108.2571 109.6252 108.4726 109.13 109.4037 109.996 110.189 109.0156 108.9819 109.1921 109.7758 109.925 109.9274 108.6148 108.7547 108.785 109.9682 111.2313 109.4377 116.1754 111.4618 108.3701 108.1703 105.9836 106.0837 122.302 112.4705 125.2255 121.0148 110.8982 128.0868 112.6291 107.326 110.0561 109.6152 111.037 105.8872 111.9961 109.1246 104.99 111.2887 111.206 107.9696 111.5898 105.915 109.9486 109.1202 110.8083 109.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 16 14 14 14 8 8 36 36 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 18 18 18 19 19 19 2 2 2 7 7 7 20 20 20 8 8 30 30 31 31 2 2 2 5 5 5 14 14 14 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 14 14 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 34 35 37 38 39 7 12 20 5 15 4 12 8 18 19 8 18 19 8 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 12 20 2 12 20 2 12 20 13 30 31 13 30 31 13 30 31 3 4 3 4 3 4 16 32 33 16 32 33 1 34 35 1 34 35 1 34 -78.1048 45.5727 161.0965 67.3011 -174.0695 -56.0701 159.8373 -80.42 37.4885 -5.4381 174.7266 3.3992 -176.1039 -45.6979 -169.1744 74.0963 -164.485 72.0384 -44.6909 76.8491 -46.6274 -163.3567 72.4905 -168.1037 -48.0369 -169.5691 -50.1634 69.9035 -50.8858 68.52 -171.4132 -53.2024 -173.0036 66.9057 -173.5253 66.6735 -53.4172 67.0966 -52.7046 -172.7953 -175.51 64.8252 -54.2991 -52.1538 -171.8186 69.0571 66.6011 -53.0637 -172.188 -71.1876 170.2161 48.6345 50.1592 -68.437 169.9814 170.0158 51.4195 -70.1621 169.9568 -65.5293 50.8441 -72.6649 51.849 168.2224 51.6209 176.1348 -67.4919 1.8819 -177.604 -124.3044 56.2097 122.285 -57.2009 151.209 -88.0584 26.7231 -28.6116 92.1209 -153.0975 -178.9363 58.6098 -61.8105 61.6518 -60.8021 178.7776 -54.9911 -177.445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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10.019747 5.206362 0.996629 2.408039 5.358428 4.863094 3.939071 3.741902 4.662121 5.268635 6.247226 3.304312 1.980522 5.804027 7.277788 8.236996 10.348896 4.717445 3.128585 3.480863 4.951141 5.540322 3.747841 5.658670 6.191426 4.598033 6.946301 6.703256 6.307654 3.980467 3.912232 7.535928 7.648014 8.154613 8.261142 0.000000 2.509275 5.384951 9.016837 8.696900 5.104894 8.338667 7.756761 6.689294 8.709080 9.719318 7.635933 6.793428 8.171277 4.497949 3.223827 3.138047 1.101730 7.562758 8.667538 7.041361 7.890610 9.461115 9.253524 9.701890 10.228269 10.367054 8.297805 7.745261 6.603433 6.777682 6.080063 2.500063 3.631371 3.231039 4.180603 9.880953 0.000000 2.429782 6.843077 10.568213 10.378559 6.363790 9.639021 9.244084 8.194986 9.893106 11.040406 8.794808 8.445705 9.813040 5.850707 4.483518 3.842196 1.100747 9.093305 10.200353 8.434897 8.998260 10.533311 10.516385 11.082564 11.430430 11.741393 9.299975 8.955271 7.741387 8.501604 7.725148 4.056668 4.781145 3.913206 4.665291 11.434361 1.794412 0.000000 2.486748 6.085824 9.402459 9.180877 5.095587 9.004178 8.511108 7.269953 9.075272 10.480339 8.400689 7.423272 8.663017 4.876999 3.798286 3.006377 1.101361 8.534167 9.376163 7.356785 8.125121 9.795217 9.562403 10.635034 10.948105 11.048817 8.959937 8.720945 7.312597 7.650522 6.579759 3.404393 4.480827 2.609836 3.914253 10.203466 1.813535 1.796322 0.000000 0.5325726 0.1802404 0.1452177 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 55700 LenC2= 9829 LenP2D= 30729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1184.34790903010 -1184.27669608906 0.071212941043 -1184.60430401871 -0.327607929648 -1184.49721811813 0.107085900578 -1184.71524805948 -0.218029941356 -1184.75124354273 -0.035995483243 -1184.75143139063 -0.000187847900 -1184.75170611997 -0.000274729338 -1184.75172527950 -0.000019159532 -1184.75167476680 0.000050512697 -1184.75167457188 0.000000194918 -1184.75167511540 -0.000000543517 -1184.75167513610 -0.000000020705 -1184.75167518816 -0.000000052059 -1184.75167519018 -0.000000002015 -1184.75167519021 -0.000000000028 -1184.75167519026 -0.000000000050 -1184.75167519 17 1.180706954290e+03 -5.620899313384e+03 1.827532536973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28998772e+00 -2.72084926e+00 3.35351419e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005828544 -0.039796102 -0.002380985 0.006096997 -0.014394675 0.017757205 -0.019042347 -0.019151739 -0.013175180 -0.006755200 0.070994547 0.008783601 0.004776955 0.046182546 -0.060109695 -0.002955890 -0.004459956 0.002482861 -0.007984579 0.018300436 0.015719589 -0.008022188 -0.005124271 -0.003228679 -0.011461006 0.008353729 -0.022666072 -0.016181665 -0.011670531 0.011512880 0.023585939 -0.012640641 -0.004395776 0.022394332 0.013830782 0.003798338 0.004233541 -0.043351717 -0.004120931 -0.003756051 -0.036209022 0.052194201 0.000646671 0.004236529 0.010561478 -0.003500808 0.010091890 -0.015604144 0.019888570 0.018575571 0.007282900 -0.002078090 -0.002681184 -0.010957441 0.008299169 -0.011360190 -0.007458475 -0.001876811 0.004258168 0.007909923 -0.000370175 -0.003755132 0.006458410 0.003527507 -0.002542066 0.006738615 0.006160305 -0.004929328 0.005866275 0.004510692 0.004135782 -0.004067030 0.005094833 0.004095079 -0.003261108 0.005502119 0.003015326 -0.003662744 -0.006668024 0.003449158 0.000727293 -0.006137058 0.004278179 -0.000029838 -0.009775001 0.000091064 0.002137614 -0.003878244 -0.003029293 -0.004236787 -0.011834753 -0.006620105 0.002972863 -0.000996471 -0.002430055 -0.005748699 -0.000390286 0.006127980 -0.007447303 -0.000149679 -0.002413538 0.002541152 0.000444971 0.000766389 0.003652507 0.006122246 0.001846019 0.002888225 -0.002253936 0.003701848 0.004401635 -0.001498941 -0.001209659 -0.000049314 0.000453813 0.001438182 -0.003787363 0.070994547 0.014991169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.77797908313 -1184.77822276928 -0.000243686144 -1184.77822352225 -0.000000752972 -1184.77828208031 -0.000058558058 -1184.77828149606 0.000000584243 -1184.77828252043 -0.000001024368 -1184.77828255109 -0.000000030657 -1184.77828264978 -0.000000098696 -1184.77828265098 -0.000000001191 -1184.77828265109 -0.000000000109 -1184.77828265110 -0.000000000015 -1184.77828265 11 1.179969434742e+03 -5.568111478106e+03 1.801648047376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.158556 -18.940775 -18.938321 -18.893173 -18.890146 -14.293398 -10.165543 -10.157265 -10.120475 -10.114083 -10.107872 -10.104547 -10.098737 -10.057115 -10.030406 -10.021879 -9.993584 -7.759126 -5.782793 -5.777878 -5.767564 -1.140915 -1.138217 -1.091708 -1.063999 -1.063341 -0.893897 -0.842594 -0.841078 -0.837562 -0.827323 -0.786535 -0.754280 -0.722235 -0.698768 -0.683327 -0.652098 -0.641951 -0.628077 -0.625249 -0.617029 -0.580201 -0.573829 -0.559122 -0.553195 -0.549753 -0.540000 -0.537079 -0.529088 -0.522684 -0.520335 -0.517443 -0.515337 -0.513327 -0.503424 -0.500807 -0.485823 -0.467133 -0.463779 -0.461620 -0.457576 -0.445126 -0.442652 -0.429490 -0.403038 -0.400800 -0.395728 -0.359863 -0.355633 -0.354458 -0.270467 -0.178664 -0.174451 -0.144941 -0.099513 -0.096889 -0.090007 -0.086799 -0.082957 -0.076236 -0.070490 -0.060768 -0.046983 -0.036233 -0.026171 -0.024137 -0.021647 -0.017739 -0.010105 -0.003174 -0.000162 0.006937 0.009079 0.013656 0.025861 0.029140 0.041175 0.046662 0.047559 0.051097 0.057573 0.063042 0.072922 0.075823 0.082394 0.091919 0.099947 0.108371 0.112909 0.121696 0.124371 0.133212 0.140911 0.148168 0.149799 0.158934 0.165491 0.171207 0.178096 0.182553 0.183830 0.187946 0.193019 0.201314 0.203186 0.217989 0.222831 0.231969 0.242359 0.259000 0.272239 0.285981 0.291496 0.300236 0.306026 0.318659 0.330849 0.341987 0.350918 0.375844 0.380512 0.386734 0.397778 0.427753 0.460728 0.487416 0.500506 0.508451 0.515671 0.531499 0.552431 0.571550 0.572417 0.594753 0.618618 0.629173 0.641228 0.675620 0.701354 0.710463 0.721777 0.731302 0.737226 0.752000 0.763063 0.768339 0.778689 0.786412 0.803210 0.815908 0.839109 0.849753 0.873497 0.893202 0.905051 0.924555 0.935830 0.945504 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0.81024 0.24045 0.81491 0.86047 0.74470 0.12974 0.07427 0.13019 1.17474 0.81385 0.81287 0.27349 0.85789 0.76609 0.78376 0.03652 0.12193 0.08937 1.17425 0.81415 0.72672 0.64226 0.84634 0.93094 0.91096 0.08449 0.19949 0.14286 1.17432 0.81428 0.71340 0.79280 0.82006 0.94159 0.88123 0.14638 0.25525 0.15073 1.17428 0.81441 0.72310 0.81523 0.91783 0.84780 0.92707 0.22389 0.16434 0.22204 0.50866 0.21358 0.50634 0.18685 0.50822 0.21276 0.50827 0.20972 0.50710 0.22872 0.50619 0.20705 0.50749 0.21933 0.50673 0.22606 0.50726 0.22018 0.50761 0.23378 0.50766 0.22971 0.50369 0.19497 0.50219 0.22503 0.49952 0.19199 0.50171 0.22463 0.50501 0.23678 0.50647 0.21105 0.50905 0.22470 0.46417 0.12897 0.50896 0.24241 0.50408 0.22218 0.50628 0.22677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.199960 -0.317971 -0.465340 -0.179714 -0.205630 -0.098353 -0.417539 0.031141 -0.585667 -0.550619 -0.556185 -0.527539 0.206348 0.269495 -0.472448 -0.690044 -0.829987 0.277767 0.306802 0.279020 0.282004 0.264177 0.286756 0.273184 0.267212 0.272559 0.258611 0.262633 0.301338 0.272775 0.308489 0.273656 0.258210 0.282480 0.266244 0.406858 0.248633 0.273740 0.266947 1.00000 -3.62707684e+00 -2.81362571e+00 3.40083956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2191 -7.1515 0.8644 11.6997 -58.2453 -96.9569 -104.5424 25.8020 8.0102 -1.6160 28.3362 -10.3753 -17.9609 25.8020 8.0102 -1.6160 -180.4234 -62.7666 34.5033 -101.3449 26.0873 23.4086 -67.0351 1.6321 -9.6530 17.1403 -5686.2005 -2275.5265 -482.7846 635.8026 431.8701 552.4240 -158.3063 192.2271 -61.1393 -1421.5386 -1203.1633 -427.0301 -120.8055 131.7814 122.5430 0 -1184.7782827 9.047E-9 1.882E-5 21.0672884,-7.7138071,-13.3534814,19.1831411,5.9553733,-1.2014869 C01 [X(C11H22N1O4S1)] -4.2094188 -2.6308588 0.5128767 @ 0.000024856 0.000008739 0.000013060 -0.000031419 -0.000014716 0.000037945 0.000024692 0.000013632 0.000043446 0.000006217 0.000018057 0.000002130 -0.000008397 -0.000018948 0.000022808 0.000004088 0.000031469 -0.000017814 0.000002287 -0.000013786 -0.000014645 -0.000001840 0.000009646 0.000009568 0.000002037 -0.000008095 0.000038235 0.000009011 -0.000010019 0.000004037 0.000010426 -0.000025637 0.000000192 -0.000022563 0.000044891 -0.000026136 -0.000001666 -0.000061709 -0.000018406 0.000082312 0.000040792 -0.000050631 -0.000046445 -0.000020878 -0.000009436 -0.000016602 0.000025794 -0.000013520 -0.000007930 -0.000030638 -0.000047568 -0.000006814 0.000002574 0.000002047 -0.000008894 0.000005227 -0.000001675 -0.000010590 -0.000005957 -0.000000158 0.000001841 0.000008864 -0.000006006 0.000002795 0.000004571 -0.000011534 -0.000001075 0.000008520 -0.000006642 -0.000001446 -0.000002988 -0.000003965 -0.000004525 -0.000000465 -0.000002659 -0.000003874 -0.000005161 -0.000003428 -0.000004871 0.000004523 -0.000015422 0.000007358 0.000008648 -0.000006218 -0.000003114 -0.000007466 -0.000000145 -0.000005156 -0.000027915 0.000009776 -0.000003614 -0.000002662 0.000022694 0.000005746 0.000005478 0.000012824 0.000007595 0.000005449 -0.000011316 0.000000298 0.000000957 0.000001121 0.000006590 -0.000000692 0.000000291 -0.000003379 -0.000004358 0.000007902 0.000005586 0.000007655 0.000015186 -0.000004295 0.000008777 0.000014569 -0.000005227 -0.000002175 0.000009494 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000194920 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H22NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 1 1 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32088.inp" -scrdir="/scratch/" chk=000194920-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 000194920 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000053 0.097961 0.027380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.7157231941 222 508 222 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.224214 0.000000 9.110486 4.219557 0.000000 9.417261 4.917387 2.327838 0.000000 4.814931 2.335997 4.544758 5.100872 0.000000 7.680328 3.128318 4.025950 5.773474 4.732136 0.000000 7.559669 2.431196 3.016098 4.375685 4.172363 1.551936 0.000000 6.607259 1.493221 2.747979 3.779754 2.734250 2.625162 1.531791 0.000000 7.798213 3.633419 3.932408 5.994031 4.480487 1.528608 2.540927 2.995492 0.000000 9.102506 4.535362 4.608420 6.402340 6.219991 1.531221 2.483820 3.890376 2.487019 0.000000 6.769000 3.055365 5.342027 6.844008 4.858891 1.531663 2.543959 3.290447 2.502727 2.487694 0.000000 7.238079 2.473379 2.444431 2.457296 3.232673 3.958338 2.531957 1.545444 4.384539 4.967806 4.697398 0.000000 8.620937 3.869266 1.415920 1.239982 4.227788 4.574461 3.220413 2.605207 4.773576 5.307149 5.654117 1.523596 0.000000 4.229298 1.435256 4.883039 5.407499 1.246377 4.277004 3.731543 2.475193 4.382080 5.769997 4.108349 3.162478 4.471529 0.000000 2.848319 2.427484 6.343404 6.689614 2.482485 5.235938 4.837061 3.800488 5.492084 6.691718 4.646398 4.416825 5.831209 1.511602 0.000000 1.883105 3.746691 7.352988 7.794266 2.967334 6.271582 6.081574 4.981890 6.230416 7.768836 5.629252 5.657362 6.950517 2.543529 1.545094 0.000000 1.885240 5.843060 9.489664 9.333134 5.272718 8.701519 8.263036 7.156908 8.917263 10.131073 7.952013 7.401513 8.750526 4.793858 3.486196 2.882976 0.000000 7.547206 2.596900 3.822525 4.743660 4.707344 2.141249 1.103789 2.177059 3.455598 2.769861 2.628846 2.850259 3.728184 4.023614 4.874961 6.260560 8.171125 0.000000 8.567297 3.375747 2.335070 3.880579 4.811409 2.134594 1.101691 2.141701 2.847474 2.527761 3.442846 2.669481 2.799511 4.577644 5.799048 7.017872 9.195324 1.804587 0.000000 6.724567 2.125109 2.562140 3.972382 2.391714 2.856933 2.209019 1.103255 2.621689 4.167632 3.650102 2.161913 2.785368 2.589565 4.056380 4.956450 7.368178 3.110294 2.585429 0.000000 6.871139 3.144944 4.160836 6.048781 3.608726 2.161852 2.881798 2.792459 1.099213 3.440710 2.664406 4.249682 4.824882 3.586682 4.673383 5.256198 8.016600 3.774931 3.407239 2.230080 0.000000 8.327204 4.571027 4.898895 7.036820 5.393192 2.148193 3.475992 4.072870 1.100799 2.620465 2.792864 5.477277 5.830080 5.270728 6.246216 6.860436 9.600825 4.269561 3.737649 3.698807 1.795553 0.000000 8.515331 4.071368 3.152971 5.381421 4.675394 2.156573 2.676067 3.058809 1.100651 2.796088 3.451907 4.185475 4.221268 4.792445 6.076771 6.837409 9.496645 3.722410 2.565900 2.531829 1.801980 1.805402 0.000000 9.281759 4.689206 4.985720 6.469897 6.640342 2.157413 2.638944 4.154547 3.441051 1.100684 2.770129 5.042381 5.462438 6.044852 6.851746 8.063927 10.210234 2.477946 2.708651 4.680185 4.285000 3.669339 3.745486 0.000000 9.373560 5.220965 5.559472 7.452846 6.830298 2.156983 3.445189 4.745712 2.766162 1.100691 2.648779 5.951446 6.331751 6.364052 7.175036 8.127099 10.562046 3.710657 3.589611 4.912279 3.701811 2.445003 3.258179 1.800786 0.000000 9.829627 5.033963 4.099750 6.023445 6.487695 2.159614 2.759584 4.089594 2.658280 1.100588 3.443164 4.984153 4.998355 6.219966 7.308496 8.370601 10.785875 3.250685 2.353175 4.225908 3.713261 2.834370 2.518476 1.802350 1.802382 0.000000 7.136095 3.996609 6.093818 7.777582 5.533298 2.152862 3.487876 4.224094 2.659512 2.760187 1.101012 5.692190 6.564056 4.866100 5.316271 6.082467 8.502493 3.671146 4.261357 4.387809 2.856636 2.500524 3.708982 3.218916 2.464230 3.713840 0.000000 7.088994 3.431459 5.799844 7.077829 5.527633 2.154551 2.807359 3.748635 3.448805 2.648208 1.100848 4.951671 5.962198 4.628262 4.999106 6.130981 8.170129 2.444804 3.676083 4.352362 3.713923 3.730273 4.283443 2.474317 2.863687 3.695076 1.803309 0.000000 5.703453 2.281646 5.349478 6.669499 3.979016 2.152442 2.720311 2.926189 2.801202 3.436359 1.097465 4.350458 5.489578 3.140325 3.575757 4.533464 6.881783 2.840857 3.760882 3.261777 2.520860 3.279920 3.738082 3.714624 3.693421 4.279295 1.814334 1.794545 0.000000 7.460449 2.789295 3.189496 2.760806 4.023942 4.261530 2.738977 2.205137 5.009120 5.105265 4.857941 1.106066 2.143773 3.674307 4.671639 6.064812 7.514889 2.617500 2.907382 3.095145 4.978228 6.061167 4.903318 4.937390 6.126673 5.209852 5.925932 4.863219 4.579951 0.000000 6.688380 2.623518 3.152481 2.730624 2.684184 4.774395 3.468154 2.164762 5.040018 5.928468 5.338165 1.105121 2.114220 2.796485 3.985989 5.105555 6.666620 3.766813 3.724293 2.524105 4.684057 6.134794 4.887390 6.045495 6.857831 5.988865 6.308223 5.651018 4.790578 1.766904 0.000000 3.047365 2.891935 6.627451 6.588041 2.996013 5.915599 5.275406 4.198006 6.314710 7.313431 5.392665 4.451222 5.889751 2.124510 1.109081 2.183555 3.061328 5.169266 6.182117 4.605604 5.569246 7.141596 6.814097 7.348224 7.892783 7.903517 6.167990 5.585814 4.379848 4.529524 3.887658 0.000000 3.008459 2.481855 6.672314 7.170793 3.304866 4.898425 4.681268 3.966059 5.351383 6.267467 4.037851 4.771369 6.238893 2.155912 1.103877 2.197812 3.930823 4.562678 5.732623 4.368177 4.638748 6.002128 6.080475 6.345304 6.662850 7.015729 4.666973 4.257605 2.994670 4.879573 4.566137 1.766039 0.000000 2.473948 4.194934 7.341572 7.619532 2.809355 6.841922 6.516118 5.241092 6.669972 8.365928 6.398403 5.713171 6.883482 2.809529 2.199608 1.102052 2.900045 6.786806 7.353750 5.093192 5.660388 7.366121 7.134859 8.705549 8.792781 8.858386 6.891756 6.954642 5.317205 6.215080 4.994081 2.543651 3.116451 0.000000 2.415992 3.927846 7.385106 8.139104 3.131302 5.981146 6.048627 5.060629 5.755936 7.467093 5.302499 5.975357 7.192442 2.833295 2.199250 1.102957 3.811925 6.344476 6.983961 4.877065 4.733504 6.253888 6.429410 7.879664 7.702774 8.074501 5.579106 5.941485 4.244013 6.487980 5.548704 3.108441 2.570137 1.783546 0.000000 10.019746 5.206362 0.996628 2.408038 5.358428 4.863093 3.939071 3.741902 4.662120 5.268634 6.247226 3.304311 1.980521 5.804027 7.277788 8.236995 10.348896 4.717445 3.128585 3.480862 4.951141 5.540321 3.747840 5.658669 6.191426 4.598033 6.946300 6.703255 6.307654 3.980466 3.912231 7.535928 7.648013 8.154612 8.261141 0.000000 2.509276 5.384951 9.016838 8.696900 5.104894 8.338667 7.756761 6.689294 8.709080 9.719319 7.635933 6.793428 8.171277 4.497949 3.223827 3.138048 1.101730 7.562758 8.667538 7.041361 7.890611 9.461115 9.253524 9.701890 10.228269 10.367054 8.297805 7.745261 6.603433 6.777683 6.080063 2.500063 3.631371 3.231040 4.180603 9.880952 0.000000 2.429782 6.843077 10.568213 10.378559 6.363790 9.639021 9.244084 8.194986 9.893106 11.040407 8.794807 8.445705 9.813040 5.850708 4.483518 3.842196 1.100747 9.093305 10.200353 8.434898 8.998260 10.533310 10.516385 11.082564 11.430430 11.741393 9.299975 8.955271 7.741388 8.501604 7.725148 4.056668 4.781146 3.913206 4.665291 11.434361 1.794411 0.000000 2.486748 6.085825 9.402459 9.180877 5.095587 9.004178 8.511108 7.269953 9.075273 10.480339 8.400689 7.423273 8.663017 4.877000 3.798287 3.006378 1.101361 8.534167 9.376163 7.356785 8.125122 9.795217 9.562403 10.635035 10.948105 11.048817 8.959938 8.720945 7.312597 7.650522 6.579760 3.404393 4.480828 2.609836 3.914253 10.203466 1.813535 1.796322 0.000000 C11H22NO4S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:9,10,11,17,15,16,12,7,8,13,14,6,3,4,5,2,1/E:(1,2,3)/CRV:10.3,11.3,12.4,14.1,15.1/rA:39SOOO1O1N4CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s6;s6;s8;s3s4s12;s2s5;s14;s1s15;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s16;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5325727 0.1802404 0.1452177 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= 11325 NPrTT= 55700 LenC2= 9829 LenP2D= 30729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1184.35598308387 -1184.18571721806 0.170265865802 -1184.58579962492 -0.400082406856 -1184.45760339124 0.128196233681 -1184.74473229706 -0.287128905819 -1184.77762317160 -0.032890874539 -1184.77802517675 -0.000402005155 -1184.77826639196 -0.000241215210 -1184.77830807390 -0.000041681939 -1184.77831353825 -0.000005464350 -1184.77824873206 0.000064806194 -1184.77824882330 -0.000000091242 -1184.77824884560 -0.000000022302 -1184.77824905205 -0.000000206452 -1184.77824908485 -0.000000032797 -1184.77824908534 -0.000000000488 -1184.77824908541 -0.000000000072 -1184.77824908543 -0.000000000019 -1184.77824909 18 1.179969509188e+03 -5.568111592469e+03 1.801648111002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923991. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.86D+02 4.66D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.00D+02 3.26D+00. 117 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.05D-01 4.04D-02. 117 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.82D-05 6.46D-04. 59 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.22D-09 4.90D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.78D-13 5.69D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.50D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.858 0.553 151.939 9.283 -3.503 122.261 265.005 5.953 256.791 19.813 -3.093 225.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734.100S Thu Nov 2 08:58:21 2017 -88.15857 -18.94077 -18.93832 -18.89318 -18.89014 -14.29340 -10.16554 -10.15727 -10.12046 -10.11408 -10.10787 -10.10455 -10.09874 -10.05711 -10.03040 -10.02188 -9.99359 -7.75914 -5.78280 -5.77789 -5.76757 -1.14091 -1.13822 -1.09171 -1.06400 -1.06334 -0.89389 -0.84260 -0.84108 -0.83756 -0.82732 -0.78654 -0.75428 -0.72223 -0.69877 -0.68333 -0.65210 -0.64195 -0.62808 -0.62525 -0.61703 -0.58019 -0.57383 -0.55912 -0.55319 -0.54975 -0.54000 -0.53708 -0.52909 -0.52268 -0.52033 -0.51744 -0.51534 -0.51333 -0.50342 -0.50081 -0.48582 -0.46713 -0.46378 -0.46162 -0.45758 -0.44513 -0.44265 -0.42949 -0.40304 -0.40080 -0.39573 -0.35986 -0.35563 -0.35446 -0.27047 -0.17867 -0.17445 -0.14494 -0.09950 -0.09689 -0.09001 -0.08680 -0.08295 -0.07623 -0.07049 -0.06077 -0.04699 -0.03622 -0.02617 -0.02412 -0.02164 -0.01773 -0.01010 -0.00315 -0.00016 0.00693 0.00908 0.01367 0.02586 0.02915 0.04119 0.04667 0.04756 0.05110 0.05758 0.06304 0.07292 0.07583 0.08240 0.09192 0.09995 0.10837 0.11292 0.12169 0.12437 0.13321 0.14092 0.14817 0.14980 0.15894 0.16549 0.17121 0.17810 0.18256 0.18382 0.18794 0.19302 0.20132 0.20318 0.21799 0.22285 0.23199 0.24241 0.25901 0.27222 0.28603 0.29150 0.30024 0.30604 0.31868 0.33085 0.34198 0.35092 0.37578 0.38050 0.38675 0.39778 0.42777 0.46072 0.48740 0.50049 0.50844 0.51568 0.53150 0.55243 0.57155 0.57242 0.59476 0.61863 0.62917 0.64122 0.67564 0.70136 0.71047 0.72178 0.73130 0.73723 0.75200 0.76307 0.76834 0.77868 0.78641 0.80321 0.81590 0.83912 0.84976 0.87351 0.89320 0.90505 0.92455 0.93584 0.94551 0.95695 0.96836 0.97735 0.99088 0.99965 1.00604 1.02965 1.03128 1.04916 1.06735 1.09299 1.10801 1.12157 1.13898 1.18774 1.20771 1.25095 1.27856 1.40149 1.46766 1.56293 1.58508 1.64431 5.06232 5.07408 5.12419 7.31735 22.24123 22.27310 22.32312 22.38552 22.40633 22.41331 22.43838 22.47794 22.48492 22.51078 22.54370 31.28484 41.31875 41.39265 41.40923 41.42730 191.55594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.199971 -0.318011 -0.465373 -0.179750 -0.205592 -0.098610 -0.417136 0.031147 -0.585617 -0.550501 -0.555998 -0.527399 0.206344 0.269451 -0.472437 -0.690079 -0.829999 0.277644 0.306717 0.279017 0.282013 0.264169 0.286734 0.273160 0.267183 0.272541 0.258591 0.262581 0.301269 0.272722 0.308448 0.273632 0.258237 0.282488 0.266257 0.406849 0.248632 0.273744 0.266962 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N C C C C C C C C C C C 0.199971 -0.318011 -0.058524 -0.179750 -0.205592 -0.098610 0.167225 0.310164 0.247299 0.262383 0.266442 0.053771 0.206344 0.269451 0.059432 -0.141334 -0.040662 1.00000 3.86182563e+00 -3.12799729e+00 -4.52925814e-01 1.92858344e+02 5.52887793e-01 1.51938620e+02 9.28344066e+00 -3.50279786e+00 1.22260795e+02 -20.7684 -7.6864 -2.4867 -0.0022 -0.0011 0.0006 6.3467 7.9663 23.1483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6259 5.4188 23.1075 29.1982 36.7636 52.7504 64.4985 74.3135 89.3405 108.5772 140.1490 164.2905 189.2656 210.1886 212.7807 227.6254 250.2636 266.4934 276.3450 295.4984 303.1806 327.1233 353.8432 383.5114 427.5968 443.6223 453.3616 468.2417 515.2608 550.7263 567.6518 571.4785 637.7954 664.2528 673.5912 723.5317 731.9957 747.3015 808.7181 809.6535 855.4116 889.6723 907.4771 922.2344 940.7150 942.5300 963.5563 1007.0826 1018.6834 1033.1257 1051.8702 1060.9560 1068.9202 1083.7401 1109.8842 1114.0088 1126.3424 1161.7238 1184.3601 1215.4551 1233.5189 1244.8137 1254.6364 1273.4013 1281.5791 1284.7645 1312.9017 1320.9746 1342.5612 1349.0425 1352.1679 1383.9511 1424.1162 1427.3084 1429.9075 1435.3772 1442.2431 1443.8006 1451.2842 1452.2282 1458.1752 1463.6019 1469.3303 1472.2104 1480.2013 1491.0361 1501.4043 1658.5340 1696.2582 2991.3163 3005.3147 3015.7323 3023.5911 3026.7926 3029.1184 3033.3839 3035.2000 3059.2254 3065.5500 3075.0815 3110.2941 3112.2501 3119.5814 3135.8003 3139.7216 3142.5013 3145.0198 3146.7902 3151.5312 3165.2510 3506.1160 2.9691 3.2949 4.9444 8.3226 7.5433 5.4954 2.7705 4.0805 3.0100 2.1678 1.4267 2.9043 2.2196 3.3259 1.2769 5.0977 1.8542 1.8308 2.0838 3.3625 1.2417 4.7021 2.3812 2.5908 2.1082 4.0693 2.4521 3.5494 2.3490 3.0105 3.6958 3.8780 5.8982 6.0141 1.4058 3.3619 3.8122 1.5405 3.6443 5.0420 2.5809 5.3581 2.8190 2.8892 1.4002 2.8329 1.1847 2.0156 1.9653 3.6720 1.2001 2.4798 2.5890 2.2114 1.9259 1.4305 1.7165 1.2197 1.2687 1.5536 1.6843 1.2459 1.8691 1.1212 1.4373 1.7656 1.3686 1.4413 1.2240 1.1363 1.3884 1.3335 1.1496 1.1379 1.0753 1.0772 1.0965 1.0878 1.0498 1.0583 1.0513 1.1063 1.0495 1.0683 1.0580 1.0523 1.0533 10.2113 9.4928 1.0652 1.0295 1.0620 1.0321 1.0321 1.0366 1.0566 1.0585 1.0858 1.0948 1.0976 1.1064 1.1067 1.1056 1.1025 1.1056 1.1057 1.1056 1.1053 1.1058 1.1050 1.0642 0.0006 0.0001 0.0016 0.0042 0.0060 0.0090 0.0068 0.0133 0.0142 0.0151 0.0165 0.0462 0.0468 0.0866 0.0341 0.1556 0.0684 0.0766 0.0938 0.1730 0.0672 0.2965 0.1757 0.2245 0.2271 0.4718 0.2969 0.4585 0.3674 0.5380 0.7017 0.7462 1.4136 1.5635 0.3758 1.0369 1.2035 0.5069 1.4043 1.9474 1.1127 2.4988 1.3678 1.4478 0.7300 1.4828 0.6480 1.2044 1.2016 2.3092 0.7823 1.6446 1.7429 1.5302 1.3978 1.0459 1.2830 0.9699 1.0486 1.3522 1.5100 1.1375 1.7335 1.0712 1.3908 1.7171 1.3899 1.4818 1.2998 1.2184 1.4956 1.5048 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