Gaussian 09 GINC-KIMIK2027 CBGUSER 000210303 EM64L-G09RevD.01 11-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 310.2840999999998 0 1 AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,4,5,6,3,1,2/E:(4,5)(8,9)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1,18.1/rA:44SSOOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32166.inp" -scrdir="/scratch/" chk=000210303.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 000210303 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 2 15 4 5 6 13 16 44 12 14 34 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 15 35 36 37 38 17 18 19 39 20 40 21 41 21 42 43 2.0574 1.8223 1.6746 1.4243 1.4235 1.4619 1.375 0.9721 1.4968 1.4971 1.027 1.5348 1.5334 1.108 1.1077 1.5318 1.1077 1.108 1.5373 1.1068 1.1095 1.5274 1.1093 1.1094 1.1117 1.1133 1.1026 1.1026 1.5274 1.1173 1.114 1.1138 1.1084 1.4001 1.4119 1.4006 1.083 1.3899 1.0866 1.395 1.09 1.4042 1.0901 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 1 1 1 4 4 5 13 2 12 12 14 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 7 7 7 10 10 30 3 3 3 11 11 32 7 7 7 15 15 35 1 1 1 14 14 37 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 4 5 6 5 6 6 16 44 14 34 34 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 15 35 36 35 36 36 14 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 103.392 97.8449 109.579 109.8311 105.8735 106.6923 123.7443 118.2318 117.2875 111.7932 109.6315 109.2957 111.2368 109.7985 109.8631 109.9403 110.0485 105.8115 111.105 109.8143 109.7457 110.0393 110.0453 105.9624 110.954 110.0848 110.2397 110.3216 109.3956 105.7146 111.011 110.8332 110.8418 109.4654 109.4572 105.0578 109.0523 113.0695 107.7566 110.2356 109.8668 106.7838 102.608 108.6215 108.6035 112.9098 112.9197 110.718 106.8298 113.0582 109.1375 111.111 110.2943 106.4232 110.4215 106.3613 110.7089 110.7027 112.3981 105.9937 125.4643 112.6554 121.8803 118.1987 121.8821 119.9192 118.4986 119.4778 122.0236 120.8922 119.2085 119.8993 120.6035 119.7228 119.6737 119.9267 120.2458 119.8276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 2 2 2 1 5 6 16 16 16 13 13 14 14 14 34 34 34 12 12 12 34 34 34 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 7 35 35 35 36 36 36 3 3 18 18 3 3 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 15 15 15 4 4 4 13 13 13 16 16 12 12 12 12 12 12 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 6 14 37 38 44 44 44 11 32 33 17 18 10 30 31 10 30 31 15 35 36 15 35 36 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 3 32 33 3 32 33 3 32 33 1 37 38 1 37 38 1 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 61.9577 171.9593 -49.0143 74.9735 -164.864 -50.1566 129.4343 16.4262 -117.0604 179.9541 60.1982 -60.2869 -0.0418 179.9587 -175.7477 -52.7354 65.0362 -54.3844 68.6279 -173.6004 -164.0087 73.4623 -44.7649 74.434 -48.095 -166.3222 179.9886 58.018 -58.0798 -58.0888 179.9406 63.8427 57.8851 -64.0854 179.8167 179.7775 -57.8118 58.4314 57.9373 -179.652 -63.4088 -58.2266 64.1842 -179.5726 179.8347 57.9577 -58.2927 -58.3258 179.7972 63.5468 58.0778 -63.7993 179.9503 -176.0905 59.2197 -58.1954 61.6363 -63.0535 179.5314 -54.2499 -178.9397 63.6452 179.6138 -63.6583 62.9026 -57.7145 59.0134 -174.4256 56.9368 173.6647 -59.7744 174.4175 56.8985 -61.4179 -61.843 -179.362 62.3215 55.9257 -61.5934 -179.9098 -179.9962 -0.0041 0.0033 179.9954 179.9968 -0.0014 -0.0028 179.999 -0.0025 179.9966 -179.9948 0.0043 0.0014 -179.999 179.9996 -0.0009 0.0013 179.9995 -179.9978 0.0004 -0.0007 -179.9989 179.9998 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 16290 NPrTT= 79909 LenC2= 10710 LenP2D= 32522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00180 0.00276 0.00296 0.00323 0.00348 0.00388 0.00402 0.00426 0.00549 0.00812 0.01024 0.01281 0.02008 0.02054 0.02069 0.02082 0.02096 0.02105 0.02115 0.02129 0.02153 0.02180 0.02266 0.03475 0.03505 0.03569 0.03694 0.04200 0.04685 0.04790 0.04794 0.04805 0.04859 0.05263 0.05407 0.05475 0.05551 0.05838 0.06007 0.07947 0.08268 0.08292 0.08314 0.08360 0.08681 0.09075 0.09856 0.11147 0.11934 0.12165 0.12205 0.12214 0.12251 0.12631 0.12838 0.12981 0.13178 0.13790 0.15124 0.15687 0.16000 0.16004 0.16015 0.16029 0.16086 0.17122 0.20341 0.20945 0.21905 0.21909 0.21947 0.22000 0.22005 0.22042 0.22369 0.22481 0.23057 0.23389 0.23791 0.24683 0.25243 0.26951 0.27750 0.28835 0.29030 0.29176 0.29567 0.29745 0.30776 0.31945 0.32188 0.32306 0.32384 0.32469 0.32611 0.32663 0.32674 0.32770 0.32811 0.32817 0.32851 0.32865 0.32930 0.32970 0.33395 0.33445 0.33559 0.34810 0.34859 0.35209 0.35280 0.35738 0.36114 0.38419 0.41241 0.41747 0.43525 0.45462 0.45818 0.45980 0.49169 0.51020 0.52081 0.55734 1.02292 RFO step: Lambda=-6.16263112D-06. 1 2 3 0.00146143 0.00000109 0.00000000 0.00004227 0.00004227 0.00004227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4.69984 3.53016 3.51506 3.06004 3.06876 2.78339 2.65535 1.89698 2.78524 2.76994 1.94212 2.92007 2.91933 2.09697 2.09669 2.92086 2.09783 2.09741 2.91256 2.09917 2.09245 2.89222 2.09178 2.09170 2.11274 2.09442 2.09899 2.09904 2.91424 2.10698 2.09181 2.08847 2.09936 2.67914 2.67950 2.67421 2.06723 2.66135 2.06824 2.66770 2.07127 2.67869 2.07083 2.06918 1.65397 1.72689 2.02321 1.85540 1.86269 1.88482 2.07492 2.05906 1.85999 2.06462 1.98779 1.99056 1.97011 1.90501 1.90646 1.90919 1.91315 1.85644 1.96423 1.90629 1.90525 1.91369 1.91405 1.85723 1.96471 1.90541 1.92158 1.90929 1.89780 1.86221 1.95758 1.92024 1.92107 1.89859 1.89873 1.86509 1.94445 1.95465 1.88246 1.90800 1.91341 1.85847 1.86665 1.91473 1.91509 1.93642 1.93657 1.89435 1.89796 1.99309 1.88629 1.90321 1.91689 1.86553 1.95615 1.87661 1.86257 1.95116 1.92868 1.88477 2.17244 2.01202 2.09873 2.08160 2.11536 2.08622 2.09025 2.07056 2.12238 2.10992 2.07906 2.09420 2.10430 2.08371 2.09518 2.08156 2.10096 2.10066 2.01040 -2.29006 0.05861 1.79246 -2.33972 -0.32113 2.54269 0.43747 -1.81218 -3.13532 1.04630 -1.03338 -0.00128 3.14032 3.02669 -1.11334 0.92602 -0.84566 1.29750 -2.94633 -2.83752 1.31594 -0.75740 1.03593 -1.09379 3.11606 -3.13583 1.01768 -1.00642 -1.00884 -3.13852 1.12056 1.01427 -1.11541 -3.13951 3.12904 -1.03035 1.00848 1.00442 3.12821 -1.11615 -1.02481 1.09898 3.13781 3.14063 1.02483 -1.02600 -1.01706 -3.13287 1.09949 1.01622 -1.09959 3.13277 3.13570 0.96602 -1.06513 1.01411 -1.15557 3.09647 -1.01345 3.10006 1.06891 -3.13912 -1.05147 1.05590 -1.01092 1.07674 -3.09909 1.01472 3.10237 -1.07345 3.03331 0.92490 -1.17487 -1.06644 3.10833 1.00857 0.97244 -1.13597 3.04745 3.14112 -0.00058 -0.00048 3.14100 -3.14127 0.00012 0.00032 -3.14147 0.00029 -3.14140 -3.14119 0.00030 0.00003 3.14154 -3.14136 0.00015 0.00005 3.14154 -3.14144 0.00005 -0.00022 3.14148 3.14146 -0.00003 -0.00010 -0.00010 -0.00005 -0.00024 0.00017 0.00014 0.00004 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00013 -0.00039 0.00013 0.00004 0.00005 0.00032 -0.00016 0.00002 -0.00028 -0.00004 0.00002 0.00000 0.00008 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00010 0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00009 0.00002 0.00004 0.00002 0.00004 -0.00002 0.00009 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00008 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 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0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00000 -0.00281 -0.00400 -0.00262 0.00014 0.00074 0.00032 -0.00400 -0.00562 -0.00502 0.00027 0.00032 0.00033 -0.00039 -0.00043 0.00002 0.00011 0.00023 0.00093 0.00102 0.00114 0.00165 0.00148 0.00145 0.00067 0.00050 0.00047 0.00145 0.00120 0.00137 0.00113 0.00089 0.00106 0.00125 0.00101 0.00118 -0.00104 -0.00077 -0.00098 -0.00078 -0.00051 -0.00072 -0.00088 -0.00061 -0.00082 -0.00017 0.00000 -0.00008 0.00006 0.00023 0.00015 -0.00011 0.00006 -0.00002 0.00233 0.00217 0.00206 0.00199 0.00184 0.00172 0.00218 0.00203 0.00191 0.00073 0.00065 0.00047 0.00052 0.00044 0.00025 0.00064 0.00056 0.00038 0.00088 0.00022 0.00111 0.00101 0.00035 0.00123 0.00117 0.00051 0.00139 -0.00016 -0.00020 -0.00012 -0.00015 0.00020 0.00006 0.00016 0.00002 0.00003 -0.00003 0.00006 0.00001 -0.00011 -0.00008 0.00003 0.00007 0.00002 -0.00005 0.00007 0.00001 0.00002 0.00009 -0.00001 0.00006 -0.00144 0.00020 -0.00017 -0.00074 0.00016 0.00006 0.00002 0.00004 -0.00001 -0.00004 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0.00047 0.00146 0.00277 0.00208 -0.00030 -0.00034 -0.00034 0.00040 0.00045 -0.00048 -0.00055 -0.00067 -0.00103 -0.00110 -0.00122 -0.00097 -0.00076 -0.00076 -0.00035 -0.00014 -0.00014 -0.00127 -0.00103 -0.00123 -0.00095 -0.00071 -0.00091 -0.00109 -0.00086 -0.00105 0.00117 0.00091 0.00117 0.00091 0.00065 0.00091 0.00103 0.00077 0.00102 0.00029 0.00013 0.00023 0.00006 -0.00010 0.00000 0.00026 0.00010 0.00020 -0.00226 -0.00214 -0.00199 -0.00192 -0.00180 -0.00165 -0.00215 -0.00203 -0.00187 -0.00059 -0.00052 -0.00032 -0.00038 -0.00031 -0.00011 -0.00051 -0.00044 -0.00024 -0.00122 -0.00053 -0.00152 -0.00131 -0.00062 -0.00161 -0.00148 -0.00080 -0.00178 0.00017 0.00019 0.00012 0.00014 -0.00021 -0.00006 -0.00017 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00012 0.00009 -0.00004 -0.00007 -0.00002 0.00005 -0.00007 0.00000 -0.00003 -0.00010 0.00001 -0.00006 -0.00020 0.00003 0.00020 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00047 -0.00023 -0.00007 -0.00030 -0.00008 0.00027 0.00001 -0.00044 0.00010 0.00006 0.00010 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00007 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00008 0.00002 0.00002 0.00003 0.00000 0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00006 -0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00028 -0.00045 -0.00035 0.00072 0.00070 0.00079 -0.00286 -0.00270 -0.00277 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00047 -0.00045 -0.00044 -0.00010 -0.00008 -0.00008 0.00068 0.00072 0.00069 0.00033 0.00037 0.00034 0.00017 0.00017 0.00014 0.00018 0.00018 0.00015 0.00016 0.00015 0.00013 0.00013 0.00014 0.00018 0.00013 0.00014 0.00018 0.00015 0.00016 0.00020 0.00012 0.00014 0.00015 0.00013 0.00014 0.00015 0.00015 0.00016 0.00018 0.00007 0.00003 0.00007 0.00007 0.00003 0.00007 0.00003 0.00000 0.00004 0.00014 0.00013 0.00015 0.00014 0.00013 0.00014 0.00013 0.00012 0.00013 -0.00033 -0.00031 -0.00041 -0.00030 -0.00028 -0.00037 -0.00031 -0.00029 -0.00039 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 4.69964 3.53018 3.51526 3.06008 3.06875 2.78340 2.65535 1.89699 2.78521 2.76990 1.94211 2.92007 2.91933 2.09697 2.09669 2.92087 2.09783 2.09740 2.91258 2.09916 2.09245 2.89222 2.09177 2.09170 2.11274 2.09443 2.09899 2.09904 2.91432 2.10696 2.09180 2.08845 2.09937 2.67913 2.67950 2.67420 2.06723 2.66135 2.06824 2.66769 2.07127 2.67869 2.07082 2.06918 1.65424 1.72736 2.02297 1.85532 1.86238 1.88474 2.07519 2.05907 1.85955 2.06472 1.98785 1.99065 1.97018 1.90498 1.90645 1.90918 1.91313 1.85644 1.96416 1.90632 1.90526 1.91372 1.91405 1.85724 1.96463 1.90543 1.92160 1.90933 1.89779 1.86223 1.95764 1.92022 1.92105 1.89856 1.89873 1.86510 1.94449 1.95467 1.88247 1.90799 1.91336 1.85847 1.86662 1.91474 1.91508 1.93643 1.93660 1.89434 1.89794 1.99315 1.88627 1.90316 1.91692 1.86554 1.95613 1.87660 1.86254 1.95116 1.92866 1.88485 2.17245 2.01200 2.09874 2.08160 2.11537 2.08622 2.09025 2.07056 2.12237 2.10993 2.07906 2.09420 2.10429 2.08371 2.09519 2.08156 2.10095 2.10067 2.01012 -2.29051 0.05827 1.79318 -2.33902 -0.32035 2.53983 0.43477 -1.81495 -3.13535 1.04628 -1.03339 -0.00127 3.14034 3.02622 -1.11378 0.92558 -0.84576 1.29742 -2.94641 -2.83684 1.31666 -0.75671 1.03626 -1.09343 3.11639 -3.13566 1.01784 -1.00628 -1.00866 -3.13834 1.12071 1.01443 -1.11526 -3.13939 3.12918 -1.03021 1.00866 1.00455 3.12835 -1.11596 -1.02466 1.09914 3.13801 3.14075 1.02496 -1.02586 -1.01694 -3.13273 1.09964 1.01637 -1.09942 3.13294 3.13577 0.96605 -1.06505 1.01418 -1.15553 3.09654 -1.01341 3.10006 1.06895 -3.13898 -1.05133 1.05604 -1.01078 1.07686 -3.09894 1.01485 3.10250 -1.07331 3.03297 0.92459 -1.17527 -1.06674 3.10806 1.00820 0.97212 -1.13627 3.04706 3.14112 -0.00059 -0.00048 3.14099 -3.14129 0.00012 0.00032 -3.14146 0.00030 -3.14140 -3.14118 0.00031 0.00004 3.14155 -3.14137 0.00014 0.00005 3.14154 -3.14143 0.00006 -0.00022 3.14147 3.14145 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000056 0.009679 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121926e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 2 15 4 5 6 13 16 44 12 14 34 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 15 35 36 37 38 17 18 19 39 20 40 21 41 21 42 43 2.487 1.8681 1.8601 1.6193 1.6239 1.4729 1.4051 1.0038 1.4739 1.4658 1.0277 1.5452 1.5448 1.1097 1.1095 1.5457 1.1101 1.1099 1.5413 1.1108 1.1073 1.5305 1.1069 1.1069 1.118 1.1083 1.1107 1.1108 1.5421 1.115 1.1069 1.1052 1.1109 1.4177 1.4179 1.4151 1.0939 1.4083 1.0945 1.4117 1.0961 1.4175 1.0958 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 1 1 1 4 4 5 13 2 12 12 14 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 7 7 7 10 10 30 3 3 3 11 11 32 7 7 7 15 15 35 1 1 1 14 14 37 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 4 5 6 5 6 6 16 44 14 34 34 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 15 35 36 35 36 36 14 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 94.7653 98.9437 115.9213 106.3065 106.724 107.9925 118.8842 117.9754 106.5694 118.2941 113.8919 114.0504 112.8788 109.1489 109.2322 109.3888 109.6156 106.366 112.5419 109.2224 109.1627 109.6462 109.6668 106.4116 112.5695 109.1721 110.0984 109.3944 108.7357 106.697 112.1613 110.0216 110.0692 108.7814 108.789 106.8619 111.4088 111.9934 107.8572 109.3206 109.6302 106.4827 106.9513 109.706 109.7265 110.9488 110.9572 108.5384 108.7449 114.1955 108.0763 109.046 109.83 106.8871 112.0794 107.5217 106.7173 111.7932 110.5054 107.9892 124.4716 115.2801 120.2483 119.2671 121.2014 119.5316 119.7627 118.6341 121.6033 120.8898 119.1213 119.9889 120.5674 119.3877 120.0449 119.2647 120.3761 120.3591 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 15 2 2 2 1 5 6 16 16 16 13 13 14 14 14 34 34 34 12 12 12 34 34 34 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 7 35 35 35 36 36 36 3 3 18 18 3 3 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 15 15 15 4 4 4 13 13 13 16 16 12 12 12 12 12 12 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 6 14 37 38 44 44 44 11 32 33 17 18 10 30 31 10 30 31 15 35 36 15 35 36 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 3 32 33 3 32 33 3 32 33 1 37 38 1 37 38 1 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 115.1875 -131.2107 3.3584 102.7003 -134.0563 -18.3996 145.6853 25.0649 -103.83 -179.6406 59.9487 -59.2083 -0.0732 179.927 173.4164 -63.7896 53.0569 -48.4528 74.3412 -168.8123 -162.5781 75.3979 -43.3956 59.3543 -62.6697 178.5368 -179.6697 58.3085 -57.6639 -57.8022 -179.824 64.2036 58.1134 -63.9084 -179.8808 179.281 -59.0346 57.7818 57.5488 179.2332 -63.9505 -58.7175 62.9669 179.7833 179.9449 58.7183 -58.7857 -58.2735 -179.5001 62.9959 58.225 -63.0016 179.4943 179.6624 55.3489 -61.0272 58.1043 -66.2092 177.4147 -58.0662 177.6203 61.2442 -179.8583 -60.2447 60.4984 -57.9213 61.6924 -177.5646 58.1393 177.7529 -61.504 173.7958 52.9928 -67.3148 -61.1025 178.0944 57.7868 55.7165 -65.0865 174.6059 179.9727 -0.0335 -0.0276 179.9663 -179.9817 0.0069 0.0185 -179.9929 0.0168 -179.9891 -179.9772 0.0169 0.0017 179.9968 -179.9866 0.0086 0.0031 179.9972 -179.991 0.0031 -0.0124 179.9935 179.9925 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74112 1.22722 0.97876 1.00683 1.10019 0.83329 1.79873 1.80724 1.79031 0.21001 0.20901 0.21169 0.71504 0.81964 0.59734 0.53409 0.79026 0.43849 0.74097 1.22749 0.97505 1.00753 1.16517 0.44694 1.80156 1.79682 1.80096 0.20721 0.20894 0.20784 0.76592 0.70976 0.76032 0.25998 0.44362 0.50900 1.13230 0.85935 0.94352 0.90086 0.97983 1.16386 1.30562 0.15276 0.36026 0.45946 1.13233 0.85950 0.93594 0.93224 1.14648 1.01473 1.30361 0.40594 0.34230 0.54853 1.13255 0.85898 0.96476 1.00142 0.99086 1.19554 1.22605 0.27419 0.42170 0.44629 1.13254 0.85900 0.96387 0.99934 1.08436 1.19739 1.13115 0.33251 0.42392 0.36058 1.15947 0.83086 0.84192 0.78794 0.88877 0.94863 1.17451 0.08960 0.17359 0.38606 1.17428 0.81423 0.72365 0.61403 0.86315 0.88105 0.91919 0.04689 0.13539 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AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1;2.1,3.1,4.3/rA:44S1S3OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487048 0.000000 12.810519 13.920854 0.000000 3.329224 1.860090 15.303662 0.000000 3.511196 1.619304 14.740162 2.795637 0.000000 3.330239 1.623920 13.032153 2.821905 2.792793 0.000000 4.132079 5.202465 8.809486 6.533970 6.235364 4.572924 0.000000 7.855235 8.981339 4.983915 10.393947 9.820589 8.219908 3.869527 0.000000 9.127184 10.194917 3.812417 11.515981 11.125645 9.301498 5.066145 1.545236 0.000000 6.575991 7.644221 6.340061 8.970136 8.614669 6.834939 2.491225 1.544841 2.574967 0.000000 10.406569 11.520981 2.413792 12.913251 12.351697 10.675750 6.404664 2.570609 1.545653 3.952993 0.000000 5.322365 6.476638 7.550562 7.916646 7.327350 5.879590 1.473884 2.567039 3.949233 1.541260 5.137566 0.000000 11.665538 12.734191 1.472908 14.051396 13.639267 11.794857 7.618757 3.932557 2.552678 5.127630 1.530497 6.463624 0.000000 2.834381 4.097307 10.066931 5.513188 5.023776 3.861224 1.465789 5.085280 6.404911 3.855400 7.653833 2.523673 8.945973 0.000000 1.868078 3.232188 11.199144 4.283302 4.514681 3.114576 2.445319 6.274353 7.443440 4.885311 8.801684 3.809067 9.987704 1.542148 0.000000 14.089433 15.173526 1.405150 16.513836 16.032947 14.229141 10.062694 6.294657 5.004998 7.574789 3.736880 8.856883 2.466906 11.361335 12.437943 0.000000 14.439196 15.461238 2.497906 16.703148 16.419513 14.430561 10.390028 6.818307 5.367702 7.912200 4.403693 9.315742 2.901524 11.761789 12.712729 1.417742 0.000000 15.173859 16.291322 2.384671 17.686881 17.078132 15.392950 11.190381 7.350162 6.192328 8.724402 4.787234 9.912790 3.737669 12.431962 13.578879 1.417930 2.458830 0.000000 15.822348 16.828805 3.763553 18.045119 17.801824 15.769218 11.777539 8.232762 6.774524 9.307387 5.810142 10.723679 4.315676 13.159419 14.083634 2.444229 1.415129 2.823868 0.000000 16.485343 17.583710 3.687588 18.947608 18.401206 16.643079 12.479265 8.670577 7.436223 9.997427 6.099971 11.237491 4.910024 13.752171 14.859427 2.444682 2.831221 1.408326 2.441022 0.000000 16.798154 17.845608 4.235091 19.126138 18.751751 16.828651 12.757348 9.069605 7.696839 10.267795 6.540512 11.614807 5.152859 14.097419 15.103150 2.833091 2.458993 2.454210 1.411684 1.417503 0.000000 7.865461 9.246697 5.089026 10.644915 10.053454 8.660080 4.160933 1.109669 2.178084 2.180845 2.793013 2.792192 4.216753 5.200805 6.423707 6.434865 7.080710 7.384737 8.485028 8.733736 9.231238 0.000000 8.085874 9.018336 5.094702 10.554930 9.704284 8.241365 4.167337 1.109520 2.179054 2.183665 2.796728 2.804902 4.220311 5.260960 6.581422 6.438227 7.081341 7.389180 8.484742 8.736724 9.232125 1.776580 0.000000 9.315888 10.136117 4.128106 11.445172 11.081148 9.095216 5.190606 2.179376 1.110124 2.804252 2.185225 4.242328 2.788315 6.592200 7.559169 5.179302 5.359803 6.433257 6.725551 7.598909 7.735046 3.093493 2.532080 0.000000 9.120474 10.335196 4.126629 11.523159 11.383999 9.471667 5.180966 2.178434 1.109900 2.798143 2.185323 4.230389 2.788164 6.539982 7.417303 5.180483 5.363708 6.433689 6.730512 7.600875 7.738997 2.531912 3.093381 1.777778 0.000000 6.830721 7.559060 6.538945 8.874433 8.548795 6.545100 2.730339 2.178901 2.809400 1.110831 4.247438 2.178644 5.254532 4.152790 5.056096 7.696249 7.913723 8.901187 9.278930 10.123841 10.302625 3.095523 2.530699 2.580691 3.132790 0.000000 6.565706 7.826984 6.540436 8.975785 8.942501 7.060573 2.718296 2.188199 2.812610 1.107278 4.251854 2.167460 5.255496 4.076123 4.844422 7.697923 7.914884 8.903460 9.280438 10.126269 10.304734 2.546002 3.102752 3.134447 2.579157 1.779549 0.000000 10.423217 11.737617 2.623039 13.123846 12.546956 11.026177 6.594004 2.812902 2.187661 4.251709 1.106920 5.264497 2.158374 7.740789 8.917208 3.964339 4.794003 4.836383 6.155520 6.184250 6.756337 2.578525 3.135669 3.103148 2.543360 4.790692 4.454329 0.000000 10.595171 11.563226 2.624955 13.055963 12.273320 10.705042 6.602124 2.814156 2.188241 4.256279 1.106879 5.274623 2.158442 7.785487 9.036108 3.962391 4.789336 4.835323 6.149769 6.181361 6.751403 3.132239 2.584010 2.543817 3.103530 4.449821 4.797822 1.777990 0.000000 5.669968 6.554417 7.604989 8.155542 7.191934 5.945893 2.157892 2.776150 4.228212 2.183037 5.235076 1.118012 6.630033 2.872806 4.316906 8.943553 9.501166 9.921197 10.910390 11.270310 11.729576 3.082377 2.550853 4.436914 4.759886 2.552970 3.092234 5.415400 5.134306 0.000000 5.306923 6.817824 7.645575 8.212699 7.624382 6.459309 2.098224 2.822171 4.252164 2.179816 5.277565 1.108321 6.659074 2.726672 4.014384 8.979242 9.524603 9.965149 10.932883 11.310851 11.760436 2.591330 3.169960 4.789517 4.424567 3.095589 2.507117 5.169388 5.485520 1.783666 0.000000 11.702568 12.891692 2.122853 14.103283 13.894332 11.975715 7.738511 4.256497 2.820406 5.284934 2.189008 6.678619 1.110737 9.084788 10.011958 2.759847 2.853001 4.078608 4.205577 5.108404 5.170379 4.438337 4.788148 3.154815 2.597926 5.478533 5.177020 2.521897 3.092522 7.018395 6.806184 0.000000 11.859961 12.732799 2.123134 14.041383 13.645924 11.678580 7.747408 4.258583 2.822572 5.290514 2.189137 6.688249 1.110766 9.125146 10.121483 2.754936 2.843987 4.074886 4.195942 5.102602 5.162128 4.786806 4.442244 2.600400 3.157584 5.180953 5.481574 3.092539 2.520885 6.801999 7.053947 1.803349 0.000000 4.486121 5.112233 8.936134 6.399277 6.215127 4.185222 1.027727 4.143815 5.155173 2.677542 6.571780 2.110815 7.676446 2.105380 2.698443 10.132341 10.357750 11.314571 11.720570 12.563297 12.758602 4.664992 4.391288 5.059773 5.294445 2.483874 2.935464 6.920417 6.743110 2.600467 2.985558 7.815774 7.659092 0.000000 3.024358 3.725143 10.450085 5.383773 4.369346 3.496862 2.175161 5.497172 6.871825 4.384862 8.048563 2.987425 9.383966 1.114964 2.177973 11.766323 12.222264 12.793413 13.624726 14.130331 14.524624 5.684273 5.450618 6.982106 7.162168 4.546853 4.826361 8.187690 8.031153 2.913883 3.313536 9.639752 9.506821 2.553775 0.000000 2.985602 4.720354 10.026781 6.073563 5.506485 4.776248 2.093022 5.113057 6.507850 4.083471 7.639276 2.663898 8.991968 1.106938 2.182133 11.351760 11.839887 12.357133 13.244476 13.700158 14.119607 4.989853 5.327571 6.871629 6.609209 4.635584 4.245292 7.567730 7.798483 3.047779 2.398539 9.104217 9.301087 2.987823 1.784794 0.000000 2.440132 4.084320 11.042971 4.787935 5.465266 3.955467 2.671759 6.250546 7.298490 4.837496 8.688917 3.981410 9.795520 2.205700 1.105169 12.237411 12.444840 13.410577 13.792596 14.658681 14.845322 6.338585 6.734590 7.469620 7.109331 5.091032 4.547057 8.760110 9.055521 4.723749 4.071923 9.698896 9.972366 2.970263 3.113017 2.580014 0.000000 2.432657 2.828915 11.466092 3.853344 4.249622 2.247161 2.768862 6.597928 7.668823 5.135827 9.085921 4.221119 10.201715 2.193779 1.110934 12.665801 12.862632 13.850125 14.213963 15.102044 15.280599 6.918151 6.851045 7.623364 7.678705 5.063739 5.148026 9.328896 9.283943 4.638405 4.672721 10.254726 10.215422 2.593977 2.508386 3.105777 1.792745 0.000000 13.737006 14.718155 2.788670 15.898161 15.737273 13.649297 9.698106 6.316563 4.798083 7.257836 4.116214 8.722190 2.596153 11.105271 11.972870 2.193984 1.093931 3.457054 2.173788 3.925052 3.443415 6.674357 6.673855 4.684288 4.689139 7.191014 7.191368 4.640724 4.635640 8.980351 8.994927 2.359409 2.349377 9.606919 11.601164 11.245038 11.673585 12.076525 0.000000 15.031064 16.183981 2.561298 17.640752 16.889779 15.357742 11.121268 7.251820 6.274690 8.709609 4.769377 9.774275 4.031627 12.286656 13.510377 2.166966 3.439938 1.094466 3.918092 2.190135 3.455252 7.188150 7.194577 6.621236 6.619880 8.965357 8.967893 4.670128 4.671521 9.706256 9.758642 4.506671 4.505474 11.316854 12.600407 12.146261 13.393375 13.834983 4.349810 0.000000 16.194120 17.152380 4.660499 18.293743 18.187403 16.041109 12.169468 8.793078 7.282863 9.741179 6.496125 11.209870 4.967912 13.584271 14.418335 3.434123 2.171096 3.919924 1.096070 3.437129 2.177385 9.109141 9.107380 7.137225 7.143547 9.640810 9.641997 6.910471 6.903664 11.454511 11.469425 4.726753 4.716128 12.047867 14.081569 13.724907 14.085167 14.495378 2.487751 5.014091 0.000000 17.332809 18.452630 4.551729 19.853174 19.221366 17.543832 13.357817 9.513860 8.354506 10.891770 6.953975 12.073835 5.869562 14.593374 15.744895 3.435043 3.927041 2.167687 3.436356 1.095834 2.183030 9.519460 9.523106 8.557441 8.558885 11.052411 11.055157 6.956864 6.954582 12.060072 12.105477 6.109234 6.104175 13.476521 14.943534 14.500553 15.565959 16.015804 5.020884 2.519709 4.346578 0.000000 17.855394 18.890906 5.329736 20.151748 19.811112 17.852374 13.813652 10.150704 8.761104 11.326938 7.629922 12.689591 6.225996 15.164435 16.148547 3.928056 3.450766 3.446033 2.180616 2.185680 1.094965 10.317386 10.317660 8.768588 8.773170 11.339128 11.341360 7.843331 7.837796 12.811871 12.841427 6.198561 6.189838 13.795563 15.597858 15.195801 15.873950 16.310732 4.345150 4.363409 2.513234 2.519581 0.000000 4.157235 2.352149 16.113224 1.003839 2.729806 3.321667 7.365043 11.200806 12.340930 9.798393 13.722700 8.717488 14.873863 6.317051 5.184865 17.330174 17.531987 18.492005 18.874779 19.758037 19.948580 11.473896 11.297791 12.237758 12.395583 9.662831 9.863230 13.954365 13.814887 8.870812 9.038195 14.965379 14.835669 7.199657 6.060327 6.880120 5.757758 4.718792 16.732978 18.430977 19.127605 20.655928 20.975511 0.000000 1.2201929 0.0344065 0.0342165 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= 239 239 240 240 242 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 79909 LenC2= 10449 LenP2D= 31652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.83D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1696.69635142354 -1696.41318234909 0.283169074442 -1697.13436570886 -0.721183359763 -1694.79697219635 2.337393512512 -1697.34321786685 -2.546245670505 -1697.42280730156 -0.079589434707 -1697.44313236975 -0.020325068193 -1697.44642516679 -0.003292797039 -1697.44660924424 -0.000184077456 -1697.44667605134 -0.000066807095 -1697.44657412543 0.000101925913 -1697.44657265445 0.000001470976 -1697.44657474933 -0.000002094881 -1697.44657475943 -0.000000010096 -1697.44657482603 -0.000000066600 -1697.44657483840 -0.000000012371 -1697.44657483897 -0.000000000573 -1697.44657483912 -0.000000000146 -1697.44657483910 0.000000000015 -1697.44657484 19 1.693184232800e+03 -7.538989289412e+03 2.376396276718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07366815e-01 -1.24421047e+00 -2.40741170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000782164 0.016240308 -0.091533608 -0.018729422 -0.088461465 -0.074594509 0.008579723 0.004213465 0.000025935 -0.012963955 -0.064408460 0.003002914 0.196598344 0.094231701 0.013286957 -0.154926712 0.054706892 0.138178434 0.002141209 0.018853252 0.001616236 -0.000086222 -0.004417749 0.000431414 0.000430151 0.004088017 0.000209178 0.002472724 0.005872329 -0.003355705 0.001318458 -0.005096953 -0.000610064 0.003444601 -0.010523133 -0.008764115 -0.001158373 0.016358289 0.001914879 -0.012130197 -0.003139270 0.001305364 -0.017734826 -0.013604195 0.000437749 -0.003170747 0.012543686 0.001577284 0.001938932 -0.002511861 -0.000385956 -0.000694843 -0.002430455 -0.000275433 -0.002954364 -0.010439772 -0.001020065 -0.009659969 0.007308225 0.001328434 -0.010355019 -0.001653060 0.000353773 -0.000116376 -0.000467197 -0.001506918 -0.000343613 -0.000374420 0.001603194 0.000513376 -0.000122932 0.001621211 0.000410716 0.000269383 -0.001424733 0.000483237 -0.000049128 0.003145467 0.001021734 0.002345532 0.000168667 -0.000746747 -0.003428060 -0.000926821 -0.000646485 -0.003582316 0.000221658 0.000284448 0.000549416 0.003393018 0.000053878 -0.002976176 0.002040678 0.003403190 -0.004326496 -0.002879279 0.003648573 -0.004778195 0.001512833 -0.000625527 -0.004623329 0.002439058 -0.000018980 -0.001134862 -0.004029189 -0.000329109 -0.006182804 0.000049118 0.002364242 0.004586614 0.004416966 0.002123625 0.003808349 0.000848785 0.005428989 -0.004843496 -0.000828969 0.002752726 0.003887670 0.000305818 -0.001283065 -0.003985465 -0.000391339 -0.002893134 0.002946193 0.000479554 -0.005813236 -0.001825642 0.000085220 0.017185879 -0.003422430 0.006526907 0.196598344 0.030596665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.55509034048 -1697.55886806243 -0.003777721951 -1697.52316927361 0.035698788823 -1697.55513342409 -0.031964150484 -1697.55720459266 -0.002071168571 -1697.55867687416 -0.001472281498 -1697.55918183668 -0.000504962520 -1697.55921462921 -0.000032792528 -1697.55951264317 -0.000298013963 -1697.55940179249 0.000110850681 -1697.55950368858 -0.000101896095 -1697.55951385795 -0.000010169362 -1697.55951386645 -0.000000008504 -1697.55951399318 -0.000000126731 -1697.55951399841 -0.000000005228 -1697.55951399854 -0.000000000131 -1697.55951399948 -0.000000000940 -1697.55951399975 -0.000000000268 -1697.55951399977 -0.000000000023 -1697.55951400 19 1.690938350375e+03 -7.374259346118e+03 2.295978530363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.313195 -88.122847 -18.812148 -18.803533 -18.801588 -18.789260 -14.015822 -9.963135 -9.956697 -9.948177 -9.947405 -9.941682 -9.909576 -9.908299 -9.907809 -9.907446 -9.906776 -9.906025 -9.904037 -9.901603 -9.900259 -7.903820 -7.721492 -5.923946 -5.922946 -5.919826 -5.746172 -5.740875 -5.729629 -1.008200 -0.965348 -0.926648 -0.911516 -0.852206 -0.772736 -0.750972 -0.739716 -0.710744 -0.678928 -0.674571 -0.657455 -0.638636 -0.613814 -0.584754 -0.562463 -0.552612 -0.540786 -0.531656 -0.527266 -0.481742 -0.481002 -0.466362 -0.454400 -0.447521 -0.436695 -0.431932 -0.427818 -0.426506 -0.415855 -0.413676 -0.396041 -0.394276 -0.377806 -0.374378 -0.371378 -0.367651 -0.364765 -0.349371 -0.341457 -0.333990 -0.331386 -0.327395 -0.320139 -0.314364 -0.305198 -0.304381 -0.296019 -0.293443 -0.291874 -0.285450 -0.277707 -0.275085 -0.273902 -0.269145 -0.261473 -0.228794 -0.226253 -0.198819 -0.192533 -0.184992 -0.104178 -0.047560 -0.037571 -0.024968 -0.019959 0.016364 0.045996 0.047773 0.054174 0.067930 0.073013 0.079930 0.089536 0.098159 0.104036 0.108380 0.111470 0.117170 0.129704 0.132855 0.133979 0.139161 0.142181 0.146346 0.149211 0.154304 0.159261 0.160979 0.165290 0.174282 0.178637 0.182804 0.186200 0.194650 0.197903 0.202808 0.209342 0.218938 0.225537 0.226476 0.232488 0.246848 0.250488 0.259654 0.264888 0.270684 0.273604 0.277537 0.287965 0.289868 0.295197 0.304613 0.309114 0.318588 0.328409 0.334764 0.336551 0.344169 0.347539 0.353345 0.362761 0.371581 0.376067 0.382243 0.389402 0.399381 0.402414 0.405262 0.414708 0.419348 0.423010 0.431570 0.437247 0.442185 0.449446 0.456442 0.461425 0.469614 0.476005 0.478433 0.492070 0.494727 0.503994 0.514644 0.523190 0.532177 0.547870 0.558597 0.583493 0.591818 0.596805 0.602702 0.609975 0.620407 0.630593 0.646697 0.655268 0.663714 0.683602 0.693248 0.714174 0.717720 0.743501 0.750942 0.764334 0.774721 0.780734 0.818147 0.823038 0.830663 0.835996 0.873507 0.887283 0.894191 0.903066 0.911362 0.922944 0.941602 0.947741 0.957437 0.969862 0.976215 0.983192 0.990398 0.999773 1.004530 1.027699 1.045094 1.054967 1.079089 1.089244 1.103944 1.113142 1.116082 1.135184 1.141339 1.151669 1.160848 1.172501 1.178195 1.189406 1.213320 1.240740 1.251679 1.288359 1.307128 1.332905 1.371173 1.458638 1.497046 1.522855 1.551403 1.800035 4.978345 5.019992 5.025282 5.104686 5.119364 5.168540 7.085539 7.329219 22.279624 22.467568 22.504997 22.529899 22.537146 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74118 1.22714 0.98015 1.00682 1.10390 0.89634 1.79200 1.80755 1.79135 0.21244 0.20994 0.21403 0.60784 0.81020 0.57467 0.45349 0.85082 0.62586 0.74119 1.22716 0.97949 1.00514 1.19098 0.57500 1.79504 1.79454 1.79772 0.20999 0.20945 0.20991 0.66378 0.66561 0.69421 0.41640 0.34617 0.50459 1.13233 0.85935 0.94418 0.90919 0.95923 1.15959 1.31080 0.16058 0.37093 0.46464 1.13269 0.85915 0.96973 0.96326 0.98819 1.16409 1.17362 0.30327 0.50289 0.49735 1.13291 0.85885 0.98720 1.01391 1.11763 0.98888 1.13769 0.44809 0.37355 0.44491 1.13290 0.85887 0.98544 1.01384 1.05019 1.10741 1.08893 0.40147 0.43675 0.42496 1.15928 0.83113 0.82861 0.73487 0.91622 1.01077 1.13183 0.08453 0.23900 0.34412 1.17430 0.81424 0.72322 0.62137 0.85429 0.87963 0.92079 0.04496 0.13608 0.19639 1.17430 0.81425 0.72260 0.62226 0.85559 0.88007 0.91901 0.05524 0.13991 0.18655 1.17429 0.81420 0.72339 0.62413 0.85572 0.87949 0.92391 0.06253 0.14332 0.19411 1.17427 0.81418 0.72371 0.62481 0.85132 0.88278 0.93459 0.05150 0.13060 0.21795 1.17434 0.81426 0.73251 0.62300 0.80743 0.87456 0.94327 0.03372 0.12157 0.24338 1.17442 0.81413 0.74444 0.62894 0.76482 0.85548 0.96079 0.04371 0.12371 0.20405 1.17434 0.81429 0.73444 0.59609 0.80341 0.88240 0.94229 0.00189 0.10964 0.20724 1.17435 0.81412 0.71725 0.82963 0.79401 0.89789 0.94849 0.10646 0.18102 0.29770 1.17448 0.81406 0.77875 0.29058 0.79157 0.93063 0.80554 -0.08451 -0.06738 0.19716 1.17432 0.81419 0.74768 0.51965 0.93266 0.90191 0.80262 0.07553 0.09493 0.28791 1.17435 0.81413 0.74992 0.54565 0.90635 0.93551 0.78463 0.03620 0.18443 0.25009 1.17442 0.81412 0.75474 0.53258 0.90881 0.93898 0.75168 -0.02691 0.12950 0.24524 1.17443 0.81417 0.75745 0.51280 0.92555 0.92392 0.75019 0.06954 0.02049 0.24860 1.17439 0.81421 0.75239 0.52639 0.93094 0.90612 0.77478 0.13322 -0.00937 0.25453 0.51307 0.29186 0.51320 0.29011 0.51327 0.29475 0.51326 0.29300 0.51290 0.29772 0.51208 0.26825 0.51159 0.27244 0.51163 0.27232 0.51168 0.28677 0.51457 0.26633 0.51441 0.27990 0.51439 0.28035 0.50108 0.22535 0.50967 0.26947 0.51307 0.26648 0.50301 0.19769 0.49517 0.19264 0.51717 0.23603 0.51211 0.23856 0.51628 0.26139 0.51605 0.25735 0.51579 0.25690 0.47304 0.14709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.094259 0.973640 -0.270824 -0.554238 -0.503628 -0.500757 -0.280350 -0.365275 -0.369777 -0.395104 -0.405715 -0.368056 -0.314502 -0.266050 -0.760926 0.369113 -0.351401 -0.381240 -0.223159 -0.197154 -0.257613 0.195074 0.196687 0.191986 0.193735 0.189382 0.219667 0.215968 0.216048 0.201547 0.219103 0.205688 0.205258 0.273571 0.220863 0.220455 0.299299 0.312184 0.246798 0.249335 0.222328 0.226594 0.227312 0.379875 0.00000 -1.15066860e+00 -4.07241856e-01 -3.61895951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9247 -1.0351 -0.9198 3.2360 -183.1822 -142.8131 -149.8383 0.2443 -6.2190 -3.3094 -24.5710 15.7981 8.7729 0.2443 -6.2190 -3.3094 -604.7985 -59.9797 -48.4158 -194.7666 -118.1698 -28.7097 -127.1943 -17.4642 -16.8128 -27.5731 -36052.7658 -772.8557 -641.5971 -1327.3805 -122.0512 -401.7603 28.8063 -313.4074 30.4613 -6513.2030 -6929.6540 -246.2830 -317.9912 -134.7216 -185.0053 0 -1697.559514 5.206E-9 6.737E-5 -18.2679169,11.7455081,6.5224088,0.1816271,-4.6236921,-2.4604745 C01 [X(C14H23N1O4S2)] -1.1506686 -0.4072419 -0.361896 @ 0.000030093 -0.000146329 0.000060984 0.000242622 0.000100663 0.000043908 -0.000066256 0.000146919 0.000023883 0.000043266 0.000152668 -0.000425684 -0.000154820 -0.000193362 -0.000057700 -0.000139606 0.000035885 0.000192508 0.000030604 -0.000026121 -0.000031934 -0.000001439 0.000011580 0.000002229 0.000005586 -0.000008250 -0.000003337 -0.000006177 -0.000017204 -0.000005020 -0.000022712 -0.000003490 -0.000004143 -0.000012617 0.000032003 -0.000004729 0.000156801 -0.000135266 -0.000027631 -0.000061185 0.000058493 0.000044456 0.000097153 -0.000039537 -0.000102428 -0.000038384 -0.000049381 -0.000010459 -0.000010906 -0.000011432 0.000001701 0.000004504 -0.000004839 0.000002706 -0.000000770 0.000009011 -0.000004205 0.000007045 -0.000000371 -0.000000669 0.000011692 0.000007918 -0.000002979 -0.000002912 -0.000004983 -0.000001328 0.000005068 0.000001831 0.000011728 -0.000002103 -0.000005103 -0.000007431 -0.000000283 0.000006575 0.000009964 -0.000003582 -0.000005209 -0.000010830 0.000005825 0.000000588 0.000012378 -0.000012035 -0.000002333 -0.000004704 0.000013737 -0.000001507 0.000007248 -0.000011957 0.000001423 0.000008081 0.000005520 -0.000006567 0.000007274 -0.000007687 0.000017165 0.000012846 -0.000031579 0.000020664 -0.000007944 0.000005170 0.000007356 0.000003434 0.000009272 0.000012953 0.000005898 -0.000000547 -0.000006871 0.000016559 -0.000007985 0.000011489 -0.000015792 0.000017782 0.000047508 0.000050690 -0.000006983 0.000005919 0.000001854 -0.000000715 -0.000001271 0.000002377 0.000000042 0.000002130 -0.000002713 0.000002829 -0.000002430 0.000001682 0.000002817 -0.000001811 -0.000001665 -0.000094188 -0.000017073 0.000208941 310.2840999999998 AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1;2.1,3.1,4.3/rA:44S1S3OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210303 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H23NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1;2.1,3.1,4.3/rA:44S1S3OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1199.inp" -scrdir="/scratch/" chk=000210303-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 000210303 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000086 0.115440 0.025693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.363729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.7829948969 272 620 272 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1;2.1,3.1,4.3/rA:44S1S3OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487048 0.000000 12.810518 13.920854 0.000000 3.329224 1.860090 15.303662 0.000000 3.511196 1.619305 14.740162 2.795638 0.000000 3.330239 1.623919 13.032153 2.821905 2.792792 0.000000 4.132079 5.202465 8.809486 6.533969 6.235364 4.572924 0.000000 7.855235 8.981339 4.983915 10.393947 9.820589 8.219909 3.869527 0.000000 9.127184 10.194917 3.812416 11.515981 11.125645 9.301499 5.066145 1.545236 0.000000 6.575990 7.644220 6.340061 8.970136 8.614669 6.834940 2.491225 1.544841 2.574967 0.000000 10.406569 11.520982 2.413792 12.913251 12.351698 10.675751 6.404664 2.570609 1.545653 3.952993 0.000000 5.322364 6.476638 7.550562 7.916646 7.327350 5.879591 1.473883 2.567039 3.949233 1.541260 5.137566 0.000000 11.665537 12.734191 1.472908 14.051395 13.639266 11.794857 7.618756 3.932556 2.552677 5.127630 1.530497 6.463624 0.000000 2.834380 4.097307 10.066932 5.513188 5.023775 3.861224 1.465789 5.085281 6.404911 3.855400 7.653833 2.523673 8.945973 0.000000 1.868078 3.232188 11.199144 4.283302 4.514681 3.114576 2.445319 6.274353 7.443440 4.885311 8.801684 3.809067 9.987704 1.542148 0.000000 14.089433 15.173526 1.405150 16.513836 16.032947 14.229142 10.062694 6.294657 5.004998 7.574789 3.736880 8.856883 2.466907 11.361336 12.437942 0.000000 14.439195 15.461238 2.497906 16.703147 16.419513 14.430562 10.390028 6.818307 5.367702 7.912200 4.403693 9.315742 2.901525 11.761789 12.712729 1.417742 0.000000 15.173859 16.291322 2.384671 17.686881 17.078132 15.392951 11.190381 7.350162 6.192328 8.724402 4.787233 9.912790 3.737670 12.431962 13.578878 1.417930 2.458830 0.000000 15.822348 16.828805 3.763553 18.045118 17.801824 15.769218 11.777539 8.232762 6.774524 9.307387 5.810141 10.723678 4.315676 13.159419 14.083634 2.444229 1.415129 2.823868 0.000000 16.485342 17.583709 3.687588 18.947608 18.401205 16.643079 12.479265 8.670576 7.436222 9.997427 6.099970 11.237491 4.910024 13.752171 14.859426 2.444681 2.831220 1.408325 2.441021 0.000000 16.798153 17.845607 4.235091 19.126137 18.751750 16.828651 12.757348 9.069604 7.696839 10.267795 6.540512 11.614806 5.152859 14.097419 15.103150 2.833091 2.458992 2.454210 1.411683 1.417503 0.000000 7.865461 9.246697 5.089026 10.644914 10.053453 8.660081 4.160933 1.109668 2.178083 2.180845 2.793013 2.792192 4.216752 5.200806 6.423707 6.434864 7.080710 7.384737 8.485028 8.733735 9.231237 0.000000 8.085873 9.018336 5.094701 10.554930 9.704284 8.241365 4.167337 1.109520 2.179054 2.183665 2.796728 2.804902 4.220310 5.260960 6.581422 6.438227 7.081340 7.389180 8.484741 8.736723 9.232124 1.776580 0.000000 9.315887 10.136117 4.128107 11.445172 11.081148 9.095216 5.190606 2.179376 1.110125 2.804252 2.185225 4.242328 2.788316 6.592200 7.559169 5.179302 5.359803 6.433258 6.725552 7.598909 7.735046 3.093493 2.532079 0.000000 9.120473 10.335195 4.126630 11.523158 11.383999 9.471667 5.180966 2.178434 1.109900 2.798143 2.185324 4.230389 2.788165 6.539982 7.417302 5.180484 5.363708 6.433689 6.730512 7.600875 7.738997 2.531912 3.093381 1.777778 0.000000 6.830721 7.559060 6.538945 8.874432 8.548795 6.545100 2.730339 2.178902 2.809401 1.110832 4.247439 2.178644 5.254532 4.152790 5.056095 7.696249 7.913723 8.901187 9.278930 10.123841 10.302625 3.095523 2.530699 2.580691 3.132790 0.000000 6.565706 7.826984 6.540436 8.975785 8.942501 7.060574 2.718296 2.188199 2.812610 1.107278 4.251854 2.167459 5.255496 4.076124 4.844422 7.697923 7.914884 8.903460 9.280437 10.126268 10.304733 2.546002 3.102752 3.134446 2.579156 1.779549 0.000000 10.423216 11.737617 2.623039 13.123845 12.546956 11.026177 6.594003 2.812901 2.187661 4.251709 1.106920 5.264497 2.158374 7.740789 8.917208 3.964339 4.794003 4.836383 6.155520 6.184250 6.756337 2.578524 3.135669 3.103148 2.543360 4.790692 4.454329 0.000000 10.595171 11.563225 2.624955 13.055962 12.273319 10.705042 6.602124 2.814155 2.188241 4.256279 1.106879 5.274623 2.158442 7.785487 9.036107 3.962391 4.789336 4.835323 6.149770 6.181361 6.751403 3.132239 2.584010 2.543818 3.103531 4.449821 4.797822 1.777990 0.000000 5.669967 6.554417 7.604989 8.155542 7.191933 5.945894 2.157892 2.776150 4.228212 2.183037 5.235077 1.118012 6.630033 2.872806 4.316906 8.943553 9.501166 9.921197 10.910390 11.270309 11.729576 3.082377 2.550854 4.436914 4.759886 2.552970 3.092234 5.415400 5.134306 0.000000 5.306923 6.817824 7.645575 8.212700 7.624382 6.459309 2.098224 2.822171 4.252164 2.179816 5.277565 1.108320 6.659074 2.726673 4.014384 8.979241 9.524602 9.965148 10.932883 11.310850 11.760435 2.591330 3.169960 4.789516 4.424567 3.095589 2.507117 5.169388 5.485520 1.783665 0.000000 11.702568 12.891692 2.122853 14.103283 13.894332 11.975716 7.738512 4.256497 2.820406 5.284934 2.189008 6.678620 1.110737 9.084788 10.011959 2.759846 2.853000 4.078607 4.205577 5.108403 5.170378 4.438337 4.788148 3.154816 2.597927 5.478533 5.177020 2.521897 3.092522 7.018395 6.806184 0.000000 11.859961 12.732799 2.123135 14.041383 13.645924 11.678581 7.747409 4.258583 2.822573 5.290514 2.189137 6.688249 1.110767 9.125146 10.121483 2.754936 2.843987 4.074887 4.195942 5.102601 5.162128 4.786807 4.442244 2.600400 3.157585 5.180953 5.481574 3.092540 2.520886 6.802000 7.053947 1.803349 0.000000 4.486121 5.112233 8.936134 6.399276 6.215127 4.185222 1.027727 4.143815 5.155174 2.677542 6.571781 2.110815 7.676446 2.105380 2.698443 10.132341 10.357750 11.314571 11.720570 12.563297 12.758602 4.664992 4.391288 5.059773 5.294445 2.483874 2.935464 6.920417 6.743110 2.600467 2.985558 7.815774 7.659092 0.000000 3.024358 3.725143 10.450085 5.383773 4.369346 3.496863 2.175161 5.497173 6.871825 4.384861 8.048563 2.987425 9.383966 1.114963 2.177973 11.766323 12.222264 12.793413 13.624726 14.130330 14.524624 5.684273 5.450618 6.982105 7.162168 4.546853 4.826361 8.187690 8.031152 2.913883 3.313536 9.639752 9.506822 2.553776 0.000000 2.985602 4.720354 10.026781 6.073563 5.506484 4.776249 2.093022 5.113057 6.507849 4.083471 7.639277 2.663898 8.991968 1.106938 2.182133 11.351760 11.839886 12.357133 13.244476 13.700157 14.119606 4.989853 5.327571 6.871629 6.609209 4.635584 4.245292 7.567730 7.798482 3.047778 2.398539 9.104217 9.301087 2.987823 1.784794 0.000000 2.440131 4.084320 11.042971 4.787935 5.465266 3.955467 2.671759 6.250546 7.298490 4.837496 8.688917 3.981410 9.795519 2.205700 1.105169 12.237412 12.444840 13.410577 13.792596 14.658680 14.845322 6.338585 6.734590 7.469620 7.109330 5.091032 4.547057 8.760109 9.055521 4.723749 4.071923 9.698896 9.972366 2.970264 3.113017 2.580014 0.000000 2.432656 2.828915 11.466092 3.853344 4.249622 2.247162 2.768861 6.597928 7.668823 5.135826 9.085922 4.221119 10.201714 2.193779 1.110934 12.665801 12.862632 13.850125 14.213962 15.102044 15.280599 6.918151 6.851045 7.623364 7.678704 5.063738 5.148026 9.328895 9.283943 4.638405 4.672721 10.254726 10.215422 2.593977 2.508386 3.105777 1.792745 0.000000 13.737006 14.718155 2.788670 15.898161 15.737273 13.649297 9.698106 6.316563 4.798083 7.257837 4.116214 8.722190 2.596153 11.105271 11.972870 2.193984 1.093930 3.457054 2.173787 3.925051 3.443414 6.674357 6.673854 4.684288 4.689139 7.191015 7.191367 4.640724 4.635640 8.980351 8.994927 2.359409 2.349377 9.606920 11.601164 11.245038 11.673585 12.076525 0.000000 15.031064 16.183981 2.561298 17.640752 16.889778 15.357742 11.121268 7.251820 6.274690 8.709609 4.769377 9.774275 4.031627 12.286657 13.510377 2.166965 3.439937 1.094466 3.918092 2.190135 3.455252 7.188150 7.194577 6.621236 6.619881 8.965358 8.967893 4.670129 4.671521 9.706257 9.758642 4.506671 4.505474 11.316855 12.600407 12.146261 13.393375 13.834983 4.349809 0.000000 16.194120 17.152380 4.660500 18.293743 18.187403 16.041110 12.169468 8.793078 7.282863 9.741179 6.496125 11.209870 4.967913 13.584272 14.418335 3.434124 2.171097 3.919924 1.096070 3.437128 2.177384 9.109141 9.107380 7.137226 7.143548 9.640810 9.641997 6.910471 6.903665 11.454512 11.469425 4.726753 4.716128 12.047868 14.081569 13.724907 14.085167 14.495378 2.487751 5.014091 0.000000 17.332809 18.452630 4.551729 19.853174 19.221365 17.543832 13.357817 9.513860 8.354506 10.891770 6.953975 12.073835 5.869562 14.593374 15.744895 3.435043 3.927041 2.167687 3.436356 1.095834 2.183030 9.519460 9.523106 8.557441 8.558886 11.052411 11.055157 6.956864 6.954582 12.060072 12.105476 6.109233 6.104175 13.476520 14.943534 14.500553 15.565959 16.015804 5.020884 2.519708 4.346577 0.000000 17.855394 18.890906 5.329737 20.151748 19.811112 17.852375 13.813652 10.150704 8.761105 11.326939 7.629922 12.689592 6.225997 15.164435 16.148547 3.928056 3.450766 3.446034 2.180616 2.185681 1.094965 10.317386 10.317660 8.768589 8.773170 11.339128 11.341360 7.843331 7.837797 12.811872 12.841427 6.198561 6.189838 13.795564 15.597858 15.195801 15.873950 16.310732 4.345150 4.363410 2.513234 2.519581 0.000000 4.157235 2.352149 16.113224 1.003839 2.729806 3.321667 7.365043 11.200807 12.340931 9.798393 13.722701 8.717487 14.873863 6.317050 5.184865 17.330174 17.531987 18.492006 18.874779 19.758036 19.948580 11.473896 11.297791 12.237758 12.395583 9.662831 9.863230 13.954365 13.814887 8.870812 9.038195 14.965379 14.835670 7.199657 6.060327 6.880120 5.757758 4.718793 16.732978 18.430977 19.127606 20.655928 20.975511 0.000000 C14H23NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:8,9,21,19,20,10,11,17,18,12,14,13,15,16,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,14.3,17.1;2.1,3.1,4.3/rA:44S1S3OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s3s11;s7;s1s14;s3;s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2201929 0.0344065 0.0342165 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= 16290 NPrTT= 79909 LenC2= 10449 LenP2D= 31652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.83D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 236 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1696.75609605018 -1697.02132327244 -0.265227222261 -1696.44261942558 0.578703846861 -1696.18192677086 0.260692654720 -1696.18215603144 -0.000229260588 -1696.51379957299 -0.331643541544 -1692.35273939669 4.161060176297 -1694.29737621128 -1.944636814586 -1694.09154670038 0.205829510894 -1697.32559344874 -3.234046748352 -1696.02308239648 1.302511052253 -1697.05674965012 -1.033667253639 -1696.47045867144 0.586290978683 -1697.49433728928 -1.023878617839 -1697.55076932151 -0.056432032228 -1697.52370660554 0.027062715965 -1697.55398756437 -0.030280958829 -1697.55902824417 -0.005040679796 -1697.55938229627 -0.000354052107 -1697.55948041261 -0.000098116331 -1697.55950088360 -0.000020470997 -1697.55950686456 -0.000005980955 -1697.55950802393 -0.000001159369 -1697.55950835849 -0.000000334568 -1697.55950843661 -0.000000078120 -1697.55950844119 -0.000000004575 -1697.55950844440 -0.000000003212 -1697.55950844483 -0.000000000434 -1697.55950844480 0.000000000033 -1697.55950844486 -0.000000000055 -1697.55950844 30 1.690938642071e+03 -7.374260261036e+03 2.295979115623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448996. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.50D+04 1.56D+02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.11D+04 3.35D+01. 132 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 4.93D+01 1.21D+00. 132 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.16D-02 3.14D-02. 77 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.85D-06 3.06D-04. 9 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.62D-10 2.94D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.27D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.180 -18.132 190.235 -14.542 -6.183 162.966 1876.081 -75.640 459.693 -100.339 29.744 416.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3178.700S 2017-11-11T04:15:52.000+01:00 -88.31318 -88.12282 -18.81215 -18.80353 -18.80159 -18.78925 -14.01582 -9.96313 -9.95670 -9.94818 -9.94740 -9.94168 -9.90958 -9.90830 -9.90781 -9.90745 -9.90677 -9.90602 -9.90404 -9.90160 -9.90026 -7.90381 -7.72147 -5.92393 -5.92293 -5.91981 -5.74615 -5.74085 -5.72961 -1.00820 -0.96534 -0.92665 -0.91151 -0.85221 -0.77274 -0.75097 -0.73972 -0.71074 -0.67892 -0.67457 -0.65745 -0.63864 -0.61381 -0.58475 -0.56246 -0.55261 -0.54079 -0.53166 -0.52726 -0.48174 -0.48100 -0.46636 -0.45440 -0.44752 -0.43669 -0.43193 -0.42782 -0.42651 -0.41585 -0.41368 -0.39604 -0.39427 -0.37780 -0.37438 -0.37138 -0.36765 -0.36477 -0.34937 -0.34146 -0.33399 -0.33139 -0.32739 -0.32014 -0.31436 -0.30520 -0.30438 -0.29602 -0.29345 -0.29187 -0.28545 -0.27770 -0.27508 -0.27390 -0.26914 -0.26147 -0.22878 -0.22625 -0.19882 -0.19253 -0.18499 -0.10417 -0.04755 -0.03756 -0.02496 -0.01996 0.01636 0.04600 0.04778 0.05417 0.06793 0.07302 0.07993 0.08953 0.09816 0.10404 0.10838 0.11147 0.11717 0.12971 0.13286 0.13398 0.13916 0.14218 0.14634 0.14921 0.15431 0.15927 0.16098 0.16529 0.17428 0.17864 0.18281 0.18620 0.19466 0.19791 0.20281 0.20935 0.21896 0.22554 0.22648 0.23249 0.24685 0.25049 0.25966 0.26493 0.27069 0.27362 0.27756 0.28797 0.28988 0.29520 0.30464 0.30913 0.31860 0.32842 0.33478 0.33655 0.34417 0.34754 0.35335 0.36279 0.37159 0.37608 0.38225 0.38941 0.39937 0.40241 0.40526 0.41472 0.41935 0.42302 0.43156 0.43725 0.44219 0.44947 0.45646 0.46144 0.46964 0.47601 0.47845 0.49208 0.49474 0.50400 0.51464 0.52318 0.53217 0.54788 0.55860 0.58351 0.59183 0.59681 0.60270 0.60998 0.62041 0.63059 0.64665 0.65529 0.66372 0.68362 0.69325 0.71418 0.71772 0.74351 0.75096 0.76434 0.77473 0.78074 0.81815 0.82304 0.83068 0.83601 0.87351 0.88729 0.89420 0.90307 0.91137 0.92294 0.94161 0.94775 0.95744 0.96986 0.97621 0.98321 0.99040 0.99977 1.00454 1.02770 1.04511 1.05498 1.07909 1.08924 1.10395 1.11317 1.11609 1.13519 1.14134 1.15167 1.16085 1.17251 1.17820 1.18941 1.21331 1.24074 1.25169 1.28838 1.30716 1.33291 1.37118 1.45864 1.49707 1.52286 1.55141 1.80004 4.97836 5.02003 5.02529 5.10470 5.11937 5.16853 7.08556 7.32924 22.27963 22.46757 22.50500 22.52990 22.53715 22.55437 22.57743 22.59935 22.62857 22.63134 22.66083 22.66855 22.67401 22.77056 31.47312 41.32914 41.36172 41.42503 41.56597 191.27632 191.55689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.094168 0.973716 -0.270863 -0.554240 -0.503647 -0.500796 -0.280359 -0.365246 -0.369760 -0.395151 -0.405685 -0.367983 -0.314535 -0.266152 -0.760761 0.369152 -0.351444 -0.381132 -0.223113 -0.197178 -0.257655 0.195060 0.196682 0.191972 0.193731 0.189384 0.219673 0.215958 0.216054 0.201532 0.219086 0.205700 0.205249 0.273569 0.220882 0.220476 0.299296 0.312156 0.246802 0.249301 0.222295 0.226602 0.227327 0.379875 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 21 S S O O O O N C C C C C C C C C C C C C C 0.094168 0.973716 -0.270863 -0.174364 -0.503647 -0.500796 -0.006790 0.026496 0.015943 0.013906 0.026328 0.052635 0.096415 0.175206 -0.149309 0.369152 -0.104642 -0.131831 -0.000818 0.029424 -0.030328 0.00000 1.16309910e+00 2.10036881e-01 -4.73098529e-01 4.97179709e+02 -1.81321282e+01 1.90235120e+02 -1.45420334e+01 -6.18279466e+00 1.62966156e+02 0.0011 0.0017 0.0023 1.1334 1.8496 7.8769 11.7088 12.5539 18.6594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1783 12.4746 18.3694 22.6962 30.8889 40.9690 54.1999 65.1116 72.7394 78.7685 105.4180 110.4195 123.3648 132.0098 144.1199 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