Gaussian 09 GINC-KIMIK2034 CBGUSER 000061285 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20016.inp" -scrdir="/scratch/" chk=000061285.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000061285 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 8 6 22 6 7 16 17 18 19 9 20 21 10 11 23 24 25 13 26 14 27 13 14 15 28 29 30 31 32 1.4504 1.4504 1.7 1.7678 1.4789 1.0277 1.5249 1.5305 1.0972 1.0967 1.0947 1.0949 1.5209 1.0958 1.0962 1.3841 1.3841 1.0946 1.0947 1.0946 1.3949 1.0855 1.3949 1.0855 1.3947 1.395 1.4916 1.0868 1.0868 1.0954 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 16 4 4 4 5 5 18 5 5 5 9 9 20 1 1 10 7 7 7 23 23 24 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 6 22 22 7 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 10 11 11 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 120.2016 109.3737 107.9609 108.9088 106.953 101.8642 119.9523 118.2321 115.5703 112.5922 109.5439 108.7294 109.2466 109.5746 106.9966 110.4139 110.5241 108.71 109.3211 109.2631 108.5724 111.4088 110.4613 109.7916 108.7287 109.1059 107.239 119.1846 119.2469 121.5685 110.9876 111.0094 110.2544 108.3263 108.0917 108.0657 119.2183 121.9201 118.8598 119.2122 121.8995 118.8881 120.0083 120.0083 119.9834 119.9951 119.3214 120.6835 119.9976 119.321 120.6814 111.1388 111.1457 110.0687 106.9861 108.7064 108.6945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 22 22 22 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 8 8 26 26 8 8 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 22 6 22 6 22 10 11 10 11 10 11 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 32 -54.0753 154.9027 172.7591 21.737 59.9967 -91.0253 -154.8853 25.1249 -24.2188 155.7914 89.9998 -89.99 152.2677 31.184 -87.8844 -55.9735 -177.0572 63.8744 -61.0381 60.7588 179.4479 60.7357 -177.4674 -58.7783 177.344 -60.8591 57.83 -177.3314 61.7114 -56.3516 60.7264 -60.2309 -178.2938 -56.1948 -177.1521 64.785 -60.2983 60.2378 179.9605 61.6671 -177.7969 -58.0741 178.3218 -61.1421 58.5806 -179.9752 -0.4664 0.0144 179.5231 179.9866 0.1596 -0.003 -179.8299 -0.0157 179.9996 -179.5396 0.4757 -0.0072 179.9306 179.8251 -0.2372 0.0058 179.9904 -179.9692 0.0153 0.0057 -179.9313 179.9807 0.0438 -149.3328 -30.2957 90.1805 30.6922 149.7293 -89.7945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7386 LenP2D= 23628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.16D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00303 0.00362 0.00459 0.00479 0.00687 0.00775 0.00986 0.01641 0.01755 0.02157 0.02160 0.02175 0.02186 0.02236 0.02247 0.02300 0.03446 0.03582 0.04809 0.04830 0.04880 0.05559 0.05579 0.05612 0.07127 0.07319 0.08303 0.08526 0.08906 0.09687 0.10269 0.10921 0.12195 0.12368 0.12519 0.14090 0.15332 0.15952 0.15982 0.15999 0.16000 0.16000 0.16005 0.16017 0.16020 0.16192 0.16644 0.18954 0.21015 0.21986 0.22000 0.22189 0.22224 0.22975 0.23553 0.24980 0.25003 0.25773 0.28806 0.29515 0.30035 0.30890 0.33550 0.34008 0.34043 0.34103 0.34171 0.34200 0.34220 0.34265 0.34280 0.34285 0.34296 0.34423 0.34894 0.35181 0.35195 0.35333 0.35419 0.37447 0.42461 0.42945 0.43702 0.44252 0.46477 0.47227 0.48167 0.50522 0.94164 RFO step: Lambda=-2.09935637D-08. 1 2 0.00106028 0.00000042 0.00000400 0.00000399 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 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 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 3.07025 3.07091 3.47015 3.58948 2.79967 1.95318 2.92351 2.91798 2.09792 2.09666 2.08921 2.10352 2.91675 2.08874 2.09497 2.65463 2.65357 2.09154 2.09171 2.08842 2.66856 2.06967 2.67018 2.06919 2.68560 2.68399 2.86807 2.07153 2.07137 2.08562 2.08604 2.09232 2.16714 1.83151 1.86341 1.82416 1.86804 1.89777 2.03562 1.88398 2.02884 1.98378 1.91264 1.87546 1.91504 1.91708 1.85511 1.90564 1.86713 1.96722 1.91049 1.92098 1.89106 1.96122 1.90117 1.90182 1.92683 1.91482 1.85476 2.06254 2.06815 2.15234 1.93912 1.94271 1.94059 1.87890 1.87916 1.88049 2.05596 2.10116 2.12562 2.05533 2.10159 2.12587 2.07218 2.10467 2.10591 2.11497 2.08289 2.08529 2.11548 2.08254 2.08514 1.94810 1.94814 1.93226 1.88797 1.87251 1.87141 -0.85814 3.10324 3.12070 0.79890 1.13042 -1.19137 -2.73518 0.38799 -0.38092 2.74225 1.58044 -1.57958 2.83809 0.77221 -1.30454 -1.19081 3.02650 0.94975 -1.13385 0.90470 2.98134 1.01573 3.05428 -1.15227 3.02436 -1.22027 0.85637 3.12092 0.98015 -1.03629 0.97265 -1.16812 3.09863 -1.06060 3.08182 1.06538 -1.05582 1.03793 3.13470 1.07041 -3.11902 -1.02226 3.10880 -1.08063 1.01614 3.13732 0.02729 0.01511 -3.09492 -3.13864 -0.02659 -0.01648 3.09556 -0.00454 -3.13756 3.10502 -0.02800 0.00734 3.14004 -3.10427 0.02843 -0.00379 3.12923 -3.11386 0.01916 0.00234 -3.13035 3.11239 -0.02030 -2.68532 -0.57010 1.51320 0.48841 2.60362 -1.59626 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00008 0.00004 0.00009 0.00014 0.00005 -0.00008 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00004 -0.00006 -0.00003 0.00015 -0.00006 -0.00012 -0.00012 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00003 -0.00005 -0.00006 0.00006 0.00008 -0.00004 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00010 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00063 -0.00018 -0.00060 -0.00014 -0.00060 -0.00014 0.00068 0.00070 0.00060 0.00063 0.00058 0.00061 0.00008 0.00016 0.00007 -0.00041 -0.00033 -0.00042 -0.00007 -0.00010 0.00000 -0.00009 -0.00012 -0.00003 -0.00008 -0.00011 -0.00001 0.00054 0.00053 0.00053 0.00055 0.00053 0.00053 0.00056 0.00055 0.00054 -0.00034 -0.00035 -0.00037 -0.00034 -0.00035 -0.00037 -0.00029 -0.00030 -0.00032 -0.00003 -0.00007 -0.00005 -0.00009 0.00000 -0.00007 0.00003 -0.00004 0.00006 0.00002 0.00010 0.00006 -0.00001 0.00001 0.00006 0.00009 -0.00004 0.00000 -0.00007 -0.00003 0.00002 -0.00001 0.00004 0.00002 -0.00040 -0.00035 -0.00039 -0.00043 -0.00038 -0.00042 0.00003 0.00010 -0.00010 0.00010 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00006 0.00000 -0.00005 -0.00011 0.00014 0.00009 0.00000 -0.00004 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00000 -0.00012 -0.00002 0.00006 0.00006 0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00008 -0.00011 -0.00013 -0.00016 -0.00004 -0.00007 0.00052 0.00044 0.00056 0.00049 0.00052 0.00044 -0.00033 -0.00034 -0.00026 -0.00027 -0.00028 -0.00020 0.00011 0.00000 0.00009 0.00009 -0.00002 0.00006 0.00012 0.00002 0.00010 -0.00021 -0.00018 -0.00015 -0.00021 -0.00017 -0.00015 -0.00017 -0.00014 -0.00012 -0.00004 -0.00001 -0.00002 -0.00009 -0.00006 -0.00007 -0.00012 -0.00009 -0.00010 -0.00004 -0.00008 0.00004 0.00000 0.00003 0.00000 -0.00005 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-0.00022 0.00119 0.00115 0.00116 0.00111 0.00110 0.00105 -0.00026 -0.00018 -0.00019 -0.00068 -0.00061 -0.00062 0.00004 -0.00009 0.00008 -0.00001 -0.00014 0.00004 0.00005 -0.00009 0.00009 0.00033 0.00035 0.00037 0.00034 0.00036 0.00038 0.00039 0.00041 0.00043 -0.00038 -0.00036 -0.00039 -0.00042 -0.00041 -0.00044 -0.00041 -0.00040 -0.00043 -0.00007 -0.00015 -0.00002 -0.00010 0.00003 -0.00007 -0.00002 -0.00012 0.00005 0.00003 0.00013 0.00011 0.00003 0.00003 0.00013 0.00013 -0.00004 -0.00002 -0.00007 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00096 -0.00094 -0.00098 -0.00098 -0.00096 -0.00100 3.07015 3.07093 3.47009 3.58967 2.79980 1.95322 2.92347 2.91799 2.09792 2.09667 2.08922 2.10347 2.91672 2.08873 2.09497 2.65463 2.65357 2.09154 2.09172 2.08842 2.66854 2.06967 2.67017 2.06918 2.68561 2.68399 2.86804 2.07153 2.07137 2.08561 2.08605 2.09233 2.16722 1.83149 1.86337 1.82405 1.86790 1.89806 2.03562 1.88383 2.02865 1.98375 1.91268 1.87554 1.91501 1.91705 1.85510 1.90558 1.86704 1.96716 1.91049 1.92110 1.89115 1.96120 1.90114 1.90184 1.92685 1.91485 1.85475 2.06247 2.06816 2.15240 1.93916 1.94269 1.94061 1.87890 1.87914 1.88047 2.05593 2.10105 2.12576 2.05529 2.10162 2.12588 2.07219 2.10463 2.10593 2.11497 2.08293 2.08525 2.11548 2.08257 2.08510 1.94813 1.94813 1.93228 1.88796 1.87250 1.87137 -0.85886 3.10295 3.11997 0.79859 1.12979 -1.19159 -2.73398 0.38914 -0.37976 2.74336 1.58154 -1.57853 2.83783 0.77203 -1.30473 -1.19149 3.02589 0.94913 -1.13381 0.90460 2.98142 1.01572 3.05414 -1.15223 3.02441 -1.22036 0.85646 3.12125 0.98050 -1.03592 0.97299 -1.16776 3.09901 -1.06021 3.08223 1.06581 -1.05620 1.03757 3.13430 1.06998 -3.11943 -1.02270 3.10839 -1.08103 1.01571 3.13725 0.02715 0.01509 -3.09502 -3.13861 -0.02666 -0.01651 3.09544 -0.00449 -3.13753 3.10515 -0.02790 0.00737 3.14008 -3.10414 0.02857 -0.00383 3.12920 -3.11392 0.01911 0.00234 -3.13035 3.11242 -0.02028 -2.68627 -0.57104 1.51222 0.48743 2.60266 -1.59726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.004282 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925636e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 8 6 22 6 7 16 17 18 19 9 20 21 10 11 23 24 25 13 26 14 27 13 14 15 28 29 30 31 32 1.6247 1.6251 1.8363 1.8995 1.4815 1.0336 1.5471 1.5441 1.1102 1.1095 1.1056 1.1131 1.5435 1.1053 1.1086 1.4048 1.4042 1.1068 1.1069 1.1051 1.4121 1.0952 1.413 1.095 1.4212 1.4203 1.5177 1.0962 1.0961 1.1037 1.1039 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 6 7 7 16 4 4 4 5 5 18 5 5 5 9 9 20 1 1 10 7 7 7 23 23 24 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 6 22 22 7 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 10 11 11 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 124.1679 104.9375 106.7655 104.5166 107.0308 108.7342 116.6322 107.9444 116.244 113.6625 109.5863 107.4561 109.7237 109.8407 106.2898 109.1851 106.9784 112.7135 109.463 110.064 108.35 112.3696 108.9291 108.9662 110.399 109.7112 106.2697 118.1746 118.4963 123.32 111.1033 111.3091 111.1877 107.6529 107.6679 107.7443 117.7979 120.3875 121.789 117.7619 120.4121 121.8036 118.727 120.5884 120.6596 121.179 119.341 119.4782 121.2079 119.3205 119.4697 111.6176 111.62 110.7106 108.1724 107.2871 107.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 22 22 22 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 8 8 26 26 8 8 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 6 22 6 22 6 22 10 11 10 11 10 11 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 -49.168 177.8028 178.8028 45.7736 64.7685 -68.2607 -156.714 22.2302 -21.825 157.1192 90.5527 -90.5031 162.6106 44.2446 -74.7446 -68.2283 173.4056 54.4164 -64.965 51.8354 170.8181 58.1969 174.9973 -66.02 173.2832 -69.9164 49.0663 178.8153 56.1584 -59.375 55.7287 -66.9282 177.5383 -60.7679 176.5752 61.0418 -60.4942 59.469 179.6049 61.3299 -178.707 -58.5711 178.1212 -61.9156 58.2203 179.7552 1.5638 0.8656 -177.3258 -179.8306 -1.5236 -0.9444 177.3626 -0.2599 -179.769 177.9046 -1.6045 0.4204 179.9112 -177.8617 1.6292 -0.2169 179.2916 -178.4109 1.0976 0.1343 -179.3558 178.3269 -1.1631 -153.8573 -32.6644 86.6999 27.9838 149.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450443 0.000000 1.450411 2.514761 0.000000 1.699990 2.574812 2.567436 0.000000 4.014442 4.314989 5.004534 2.466953 0.000000 2.754593 3.159202 3.933471 1.478939 1.524907 0.000000 4.311053 4.295177 5.169086 2.988545 1.530525 2.541866 0.000000 1.767759 2.609614 2.593049 2.692696 4.698279 3.204387 5.440931 0.000000 5.801171 5.791471 6.559911 4.398332 2.520883 3.886703 1.520861 6.913831 0.000000 2.725272 3.838673 2.922147 3.467640 5.530464 4.133090 6.394880 1.384145 7.802016 0.000000 2.726077 2.950306 3.828664 3.468303 4.933172 3.423917 5.740747 1.384089 7.194810 2.416081 0.000000 4.535583 5.170853 5.148593 5.160378 6.629888 5.197949 7.707815 2.767824 9.083275 2.415835 2.416066 0.000000 4.023626 4.974770 4.298813 4.664792 6.448430 5.049078 7.475617 2.397204 8.850419 1.394910 2.789910 1.394725 0.000000 4.024096 4.326243 4.959693 4.665304 5.944210 4.487163 6.924414 2.397061 8.320174 2.789742 1.394888 1.394979 2.416056 0.000000 6.027136 6.620273 6.597194 6.589947 7.880550 6.511544 9.045890 4.259377 10.371317 3.781928 3.781911 1.491553 2.500163 2.500068 0.000000 4.407158 4.991371 5.167497 2.717850 1.097235 2.156088 2.157213 5.042008 2.762798 5.632978 5.469664 6.882088 6.538857 6.398821 8.095945 0.000000 4.844987 5.009755 5.956855 3.406168 1.096696 2.145243 2.161012 5.292161 2.731709 6.156119 5.272804 6.903566 6.911598 6.138115 8.037757 1.763568 0.000000 2.826506 2.724255 4.197665 2.126234 2.151357 1.094701 2.786368 3.242522 4.173957 4.418486 3.107599 5.198567 5.273821 4.236483 6.502020 3.058087 2.472893 0.000000 3.210770 3.823091 4.341565 2.103587 2.150798 1.094947 3.479593 3.070469 4.667486 3.782421 3.177340 4.538784 4.461648 3.961813 5.742544 2.471125 2.452319 1.777869 0.000000 3.889048 3.990204 4.490359 2.674613 2.171604 2.813048 1.095801 5.261308 2.141033 6.132161 5.794582 7.739145 7.335310 7.055578 9.143788 2.499585 3.073100 3.175129 3.804867 0.000000 4.311875 3.934201 5.319201 3.320462 2.163427 2.761264 1.096224 5.440195 2.146190 6.561640 5.547043 7.706024 7.618118 6.763948 9.043704 3.065298 2.524386 2.555961 3.760061 1.764790 0.000000 2.366226 3.471378 2.729412 1.027701 2.728221 2.134355 3.313949 3.220109 4.525859 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4.895779 3.702215 5.908985 5.873916 4.934842 7.288098 3.096097 2.550239 0.000000 3.215472 3.691840 4.546169 2.169681 2.194090 1.113134 3.536784 3.302825 4.753464 4.178775 3.372410 5.004353 4.941570 4.288396 6.280366 2.567748 2.424646 1.798942 0.000000 4.121331 4.289764 4.668796 2.683762 2.171030 2.796324 1.105314 5.653678 2.189371 6.480695 6.249082 8.206693 7.725231 7.534117 9.656283 2.552496 3.091250 3.037849 3.845230 0.000000 4.687755 4.323250 5.672156 3.450807 2.173951 2.823264 1.108608 6.022783 2.183023 7.101063 6.228097 8.407729 8.219987 7.487331 9.801595 3.094328 2.516315 2.556083 3.787346 1.771249 0.000000 2.368521 3.624816 2.801465 1.033579 2.824379 2.148822 3.541980 3.246032 4.728299 3.644167 4.221351 5.571714 4.848607 5.291062 6.988733 2.630596 3.784084 3.006470 2.532812 3.112397 4.170730 0.000000 6.332511 6.671968 6.853081 4.586439 2.837592 4.275586 2.199430 7.545370 1.106797 8.203096 8.069091 9.753533 9.293947 9.176746 11.077627 2.597948 3.202711 4.788330 4.974363 2.555214 3.110125 4.623603 0.000000 6.712829 6.689759 7.574306 5.071921 2.832728 4.285819 2.202098 7.820022 1.106887 8.697123 8.043793 9.914205 9.702785 9.127921 11.194308 3.128514 2.637413 4.489328 4.919541 3.115495 2.553427 5.393056 1.786958 0.000000 6.615482 6.555991 7.191273 5.114659 3.528071 4.779092 2.199249 8.061158 1.105147 8.919794 8.484587 10.471152 10.093607 9.715289 11.860601 3.803173 3.830295 4.904055 5.674336 2.538143 2.527035 5.453491 1.785725 1.786667 0.000000 2.947582 4.401382 2.632043 3.817381 6.035461 4.817334 6.853537 2.174722 8.154747 1.095222 3.455105 3.468729 2.196165 3.929711 4.747144 5.913344 6.789821 5.294562 4.632978 6.363722 7.240018 3.451759 8.069437 8.775242 8.835004 0.000000 2.955254 2.639698 4.412400 3.824061 5.079219 3.583096 5.899787 2.174265 7.373372 3.455142 1.094968 3.468702 3.930071 2.196880 4.747970 5.692861 5.311977 3.163017 3.281105 5.943184 5.654993 4.460046 7.828594 7.602029 8.047017 4.343565 0.000000 5.017150 6.186132 5.080427 5.829158 7.667755 6.401865 8.770015 3.408107 10.044647 2.170914 3.931920 2.180502 1.096204 3.438836 2.755596 7.522237 8.168260 6.847899 5.816702 8.486706 9.114081 5.483237 9.951041 10.485809 10.855576 2.526502 5.026104 0.000000 5.021793 5.085728 6.193862 5.832658 6.938111 5.531261 8.045141 3.407694 9.419575 3.931239 2.171392 2.179576 3.438845 1.096123 2.756066 7.348169 6.985629 5.370883 4.807365 8.175059 7.912175 6.167116 9.755038 9.523474 10.223013 5.025687 2.527088 4.345495 0.000000 6.714504 7.200799 7.556493 7.409859 8.538897 7.243867 9.826467 4.843465 11.101715 4.623313 4.107053 2.180768 3.436911 2.710433 1.103661 8.678680 8.584008 7.373687 6.348600 9.926479 9.893359 7.431553 11.243429 11.202163 12.003981 5.590366 4.829817 3.765096 2.497684 0.000000 6.713724 7.553085 7.213649 7.392131 8.760560 7.508597 10.053705 4.843988 11.294827 4.118610 4.614014 2.180969 2.728721 3.422707 1.103886 8.703439 8.967189 7.843384 6.655761 10.013935 10.289768 7.186422 11.280281 11.516297 12.204162 4.848018 5.576490 2.532697 3.741983 1.787893 0.000000 6.674441 7.224497 7.210200 7.715048 9.272620 7.864419 10.430095 4.811452 11.796373 4.329536 4.354643 2.172082 3.058311 3.092780 1.107207 9.402238 9.504018 7.969176 7.127960 10.349489 10.500410 7.706222 11.922908 12.044398 12.623439 5.163885 5.200399 3.150323 3.210115 1.780512 1.779967 0.000000 0.9784582 0.2319271 0.2118085 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7247 LenP2D= 22932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.58D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.86057232226 -1030.86832524274 -0.007752920473 -1031.29729057620 -0.428965333467 -1031.36153167036 -0.064241094158 -1031.47654520251 -0.115013532150 -1031.48069871523 -0.004153512717 -1031.48222058993 -0.001521874703 -1031.48252974534 -0.000309155405 -1031.48253424692 -0.000004501581 -1031.48239875454 0.000135492373 -1031.48239875436 0.000000000185 -1031.48239906336 -0.000000309001 -1031.48239920714 -0.000000143781 -1031.48239921945 -0.000000012307 -1031.48239922041 -0.000000000966 -1031.48239922047 -0.000000000053 -1031.48239922049 -0.000000000021 -1031.48239922050 -0.000000000014 -1031.48239922 18 1.029182657992e+03 -4.729409153296e+03 1.514636860017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.34743131e-01 -2.27872210e+00 8.96658059e-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 16 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 -0.024058512 -0.105680924 0.052079981 0.050101805 0.006512444 -0.169214742 -0.012058536 0.147639267 0.101802461 0.033230971 -0.026013417 0.017176121 0.001754789 0.007237545 -0.003241348 -0.000855100 0.003962366 0.008593675 0.001773281 -0.001682335 0.001978086 -0.021850298 -0.012161602 -0.002150900 0.004673514 0.000505374 -0.001497040 -0.005868884 0.005827624 0.016514290 0.000936107 -0.010048370 -0.014463751 -0.012410043 -0.009524804 0.001070417 0.002134683 0.005805719 0.006616530 0.004639243 -0.001842599 -0.006977278 -0.004410938 -0.006791906 0.002581015 0.000794108 -0.001349043 0.008232579 -0.000015675 -0.007435342 -0.001744691 -0.001199441 0.004106694 -0.006008998 -0.008240151 -0.009142164 0.000214663 -0.004285867 0.005620838 0.000407643 -0.002732018 0.001742011 -0.007172064 -0.002549483 0.005431204 -0.004198022 0.002195725 -0.000963787 0.007373399 0.002388606 -0.007303092 -0.001879677 0.006664077 0.002708164 -0.001755385 0.004363141 0.006678446 0.001856492 0.005526585 0.003164277 -0.004939864 -0.004373574 -0.000280627 0.004140447 -0.002564928 -0.004283445 -0.003341884 -0.001818457 -0.004313783 -0.004278810 -0.004029597 0.000458775 0.004875390 -0.007855132 0.001416492 -0.002648735 0.169214742 0.029405228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.55156278764 -1031.55158636058 -0.000023572939 -1031.55158206826 0.000004292316 -1031.55158695167 -0.000004883403 -1031.55158714314 -0.000000191477 -1031.55158716667 -0.000000023523 -1031.55158717189 -0.000000005221 -1031.55158717254 -0.000000000654 -1031.55158717260 -0.000000000060 -1031.55158717260 0.000000000006 -1031.55158717 10 1.027289694675e+03 -4.624892707210e+03 1.463871004098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.301266 -18.761475 -18.760991 -14.029783 -9.959516 -9.944746 -9.939947 -9.938726 -9.938456 -9.931770 -9.931623 -9.911560 -9.903722 -9.886147 -9.879567 -7.891975 -5.911777 -5.910150 -5.909269 -0.974974 -0.879972 -0.833898 -0.810833 -0.734918 -0.715000 -0.705079 -0.666982 -0.647522 -0.606784 -0.578737 -0.570202 -0.543970 -0.522991 -0.498911 -0.455708 -0.446588 -0.440043 -0.428771 -0.411483 -0.405703 -0.403809 -0.394777 -0.393627 -0.382144 -0.372247 -0.360457 -0.348579 -0.340551 -0.338209 -0.326435 -0.323551 -0.299474 -0.289475 -0.281454 -0.257822 -0.255105 -0.250448 -0.237790 -0.237061 -0.234898 -0.216817 -0.080913 -0.075937 -0.066332 -0.015284 0.001470 0.018302 0.058924 0.071956 0.079938 0.089128 0.095630 0.097592 0.115994 0.119056 0.127004 0.136383 0.139322 0.143069 0.147141 0.153167 0.156460 0.163641 0.164508 0.170372 0.181255 0.184605 0.198855 0.210809 0.214415 0.218652 0.229444 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74104 1.22737 0.97785 1.00513 1.13781 0.59233 1.79658 1.79724 1.79684 0.20960 0.20903 0.20808 0.69229 0.70263 0.70839 0.47613 0.42490 0.30479 1.13286 0.85890 0.97933 1.01623 1.22817 1.21417 0.82191 0.49205 0.50329 0.28830 1.13287 0.85889 0.98010 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0.15965 0.21556 0.24324 0.51258 0.29805 0.51142 0.28661 0.50901 0.24091 0.51445 0.26775 0.51105 0.25225 0.51335 0.29130 0.49197 0.21204 0.51079 0.28263 0.51101 0.28492 0.51081 0.26763 0.50717 0.20694 0.50719 0.20913 0.51429 0.24136 0.51437 0.24140 0.50954 0.26101 0.50913 0.26113 0.50531 0.24927 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 S 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 0.991969 -0.535204 -0.536649 -0.513456 -0.353536 -0.367888 -0.330650 -0.081940 -0.686416 -0.254739 -0.227770 0.448433 -0.358155 -0.377822 -0.798394 0.189373 0.201970 0.250082 0.217797 0.236695 0.195356 0.295984 0.206583 0.204069 0.221557 0.285886 0.283677 0.244351 0.244236 0.229450 0.229735 0.245416 0.00000 -1.30648852e+00 -2.42418917e+00 9.00717459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3208 -6.1617 2.2894 7.3644 -82.7586 -110.9471 -98.0233 -1.3409 0.4570 5.0966 14.4844 -13.7041 -0.7803 -1.3409 0.4570 5.0966 -101.3335 -48.0811 22.7086 -23.1360 -29.0498 11.2055 -23.3042 -13.7318 -4.4610 -4.2273 -5458.6175 -1124.3133 -502.0719 110.0827 -68.1460 -7.0950 -0.3536 3.7979 41.8029 -1114.6708 -1008.9514 -266.5153 29.5024 4.0525 -3.9061 0 -1031.5515872 4.43E-9 1.416E-5 10.7688032,-10.1886874,-0.5801157,-0.9968983,0.3397986,3.7892137 C01 [X(C11H17N1O2S1)] -1.3064885 -2.4241892 0.9007175 @ 0.000061973 -0.000001919 -0.000061888 -0.000013362 -0.000006684 0.000042192 -0.000007294 0.000004456 0.000013938 -0.000000224 0.000024503 -0.000017649 -0.000012314 0.000000656 0.000002635 0.000004890 -0.000037685 0.000001363 0.000006190 0.000000916 -0.000004104 -0.000064438 -0.000021022 0.000001761 -0.000006614 0.000005689 0.000007491 -0.000007551 0.000014985 -0.000002137 0.000019397 -0.000007668 0.000000047 -0.000002091 -0.000003599 -0.000003089 0.000000995 0.000007421 -0.000006991 0.000005314 -0.000007488 0.000002064 0.000009754 0.000000993 -0.000001092 0.000002138 0.000006436 0.000001672 0.000006570 0.000001369 0.000008560 -0.000000128 0.000004634 0.000001565 0.000004069 0.000012171 0.000006503 -0.000000966 -0.000001856 0.000000207 0.000000566 0.000002820 0.000002577 -0.000004800 0.000005102 0.000001488 0.000003023 0.000006975 0.000000531 -0.000000764 0.000000447 0.000005084 0.000000196 -0.000000216 0.000001012 0.000009132 0.000001302 -0.000010359 -0.000004926 -0.000004523 -0.000000372 -0.000003987 0.000002357 -0.000005724 -0.000001196 -0.000006945 0.000004763 -0.000002293 0.000000520 0.000001219 0.000001222 -0.000003257 0.000001682 -0.000002479 -0.000000889 0.000005051 210.18819999999994 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000061285 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24873.inp" -scrdir="/scratch/" chk=000061285-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061285 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000016 0.051504 0.016539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.1803879547 192 440 192 61 61 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 32 32 32 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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624709 0.000000 1.625054 2.871603 0.000000 1.836326 2.747700 2.740238 0.000000 4.161784 4.459095 5.182414 2.468741 0.000000 2.829495 3.165666 4.104851 1.481522 1.547054 0.000000 4.598717 4.624415 5.420736 3.053702 1.544127 2.587513 0.000000 1.899472 2.833385 2.838471 3.036554 5.042808 3.554420 5.911165 0.000000 6.084678 6.160205 6.774986 4.445635 2.565297 3.957936 1.543481 7.361786 0.000000 2.846248 4.084343 3.099849 3.812837 5.884837 4.528899 6.824138 1.404771 8.187109 0.000000 2.850419 3.101404 4.092042 3.816477 5.346161 3.822178 6.296327 1.404206 7.753772 2.472312 0.000000 4.702598 5.400564 5.402675 5.575812 7.121937 5.722531 8.283381 2.803150 9.638227 2.468160 2.468511 0.000000 4.160531 5.213563 4.492522 5.042871 6.870484 5.521086 7.959896 2.412007 9.292204 1.412143 2.835754 1.421157 0.000000 4.163809 4.494802 5.219755 5.045475 6.419785 4.964027 7.517194 2.411799 8.916705 2.835143 1.412998 1.420304 2.444842 0.000000 6.219979 6.864873 6.866012 7.042638 8.439321 7.096614 9.676175 4.320633 10.986987 3.856875 3.857850 1.517719 2.553101 2.553272 0.000000 4.517675 5.146108 5.301691 2.701572 1.110172 2.185716 2.184920 5.289671 2.780390 5.891168 5.766240 7.244456 6.848468 6.741796 8.520101 0.000000 4.968446 5.094589 6.140901 3.408984 1.109506 2.157354 2.185929 5.611162 2.821737 6.504600 5.668379 7.408029 7.341632 6.619916 8.625299 1.776087 0.000000 2.868729 2.599442 4.320188 2.091352 2.180693 1.105562 2.773427 3.693988 4.229854 4.895779 3.702215 5.908986 5.873916 4.934842 7.288098 3.096097 2.550239 0.000000 3.215471 3.691840 4.546169 2.169680 2.194090 1.113133 3.536784 3.302825 4.753465 4.178775 3.372409 5.004353 4.941570 4.288396 6.280366 2.567748 2.424646 1.798942 0.000000 4.121331 4.289764 4.668797 2.683762 2.171030 2.796324 1.105313 5.653678 2.189371 6.480695 6.249082 8.206694 7.725231 7.534117 9.656283 2.552495 3.091250 3.037849 3.845230 0.000000 4.687755 4.323250 5.672156 3.450807 2.173951 2.823264 1.108608 6.022783 2.183023 7.101063 6.228097 8.407730 8.219987 7.487332 9.801596 3.094328 2.516315 2.556083 3.787347 1.771249 0.000000 2.368521 3.624816 2.801466 1.033579 2.824379 2.148822 3.541980 3.246033 4.728299 3.644167 4.221351 5.571715 4.848607 5.291062 6.988733 2.630595 3.784084 3.006470 2.532812 3.112397 4.170730 0.000000 6.332511 6.671968 6.853081 4.586439 2.837592 4.275586 2.199430 7.545370 1.106797 8.203097 8.069091 9.753534 9.293947 9.176746 11.077627 2.597948 3.202710 4.788330 4.974363 2.555213 3.110125 4.623603 0.000000 6.712829 6.689758 7.574306 5.071920 2.832727 4.285819 2.202098 7.820022 1.106886 8.697123 8.043793 9.914205 9.702784 9.127920 11.194307 3.128513 2.637413 4.489327 4.919541 3.115494 2.553426 5.393055 1.786958 0.000000 6.615483 6.555991 7.191274 5.114660 3.528071 4.779092 2.199249 8.061158 1.105146 8.919795 8.484587 10.471153 10.093607 9.715289 11.860601 3.803173 3.830295 4.904055 5.674336 2.538143 2.527035 5.453491 1.785725 1.786667 0.000000 2.947582 4.401382 2.632043 3.817382 6.035462 4.817334 6.853537 2.174722 8.154748 1.095221 3.455105 3.468729 2.196165 3.929711 4.747144 5.913344 6.789821 5.294562 4.632977 6.363722 7.240018 3.451760 8.069437 8.775242 8.835004 0.000000 2.955254 2.639698 4.412401 3.824061 5.079219 3.583097 5.899786 2.174265 7.373373 3.455143 1.094968 3.468703 3.930071 2.196880 4.747971 5.692861 5.311978 3.163017 3.281106 5.943185 5.654994 4.460046 7.828594 7.602029 8.047017 4.343565 0.000000 5.017149 6.186131 5.080427 5.829158 7.667755 6.401865 8.770015 3.408106 10.044647 2.170913 3.931920 2.180502 1.096204 3.438836 2.755597 7.522237 8.168260 6.847898 5.816701 8.486706 9.114081 5.483237 9.951041 10.485808 10.855576 2.526501 5.026104 0.000000 5.021793 5.085727 6.193862 5.832657 6.938111 5.531261 8.045140 3.407694 9.419575 3.931239 2.171392 2.179576 3.438845 1.096123 2.756066 7.348169 6.985629 5.370882 4.807365 8.175059 7.912176 6.167117 9.755038 9.523474 10.223012 5.025687 2.527087 4.345495 0.000000 6.714503 7.200799 7.556493 7.409859 8.538898 7.243866 9.826467 4.843464 11.101716 4.623313 4.107053 2.180767 3.436911 2.710432 1.103660 8.678680 8.584008 7.373687 6.348600 9.926479 9.893359 7.431553 11.243429 11.202163 12.003981 5.590366 4.829817 3.765096 2.497684 0.000000 6.713724 7.553086 7.213649 7.392131 8.760561 7.508597 10.053705 4.843987 11.294827 4.118611 4.614014 2.180969 2.728721 3.422707 1.103886 8.703440 8.967189 7.843384 6.655761 10.013936 10.289768 7.186422 11.280281 11.516296 12.204162 4.848019 5.576490 2.532698 3.741984 1.787893 0.000000 6.674440 7.224498 7.210199 7.715048 9.272620 7.864419 10.430094 4.811451 11.796373 4.329536 4.354643 2.172081 3.058310 3.092780 1.107207 9.402238 9.504018 7.969176 7.127959 10.349489 10.500410 7.706222 11.922908 12.044397 12.623439 5.163884 5.200399 3.150323 3.210115 1.780512 1.779967 0.000000 C11H17NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,5,13,14,10,11,6,12,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s1;s7;s8;s8;;s10s12;s11s12;s12;s5;s5;s6;s6;s7;s7;s4;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9784581 0.2319271 0.2118085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7247 LenP2D= 22932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.58D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.89259997338 -1030.47903334266 0.413566630727 -1031.02873300635 -0.549699663697 -1031.16354849979 -0.134815493438 -1031.50459249235 -0.341043992559 -1031.50454236490 0.000050127447 -1031.54469771456 -0.040155349657 -1031.55098068761 -0.006282973046 -1031.55140110573 -0.000420418120 -1031.55149489790 -0.000093792177 -1031.55149778107 -0.000002883167 -1031.55157850656 -0.000080725484 -1031.55157845435 0.000000052205 -1031.55157870909 -0.000000254739 -1031.55157888589 -0.000000176796 -1031.55157893281 -0.000000046919 -1031.55157893932 -0.000000006516 -1031.55157893959 -0.000000000271 -1031.55157893968 -0.000000000083 -1031.55157893967 0.000000000007 -1031.55157894 20 1.027289748108e+03 -4.624892736638e+03 1.463871021636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 3.21D+02 7.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.39D+02 2.48D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 3.65D-01 9.87D-02. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.02D-04 8.97D-04. 55 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 8.07D-09 1.15D-05. 6 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 1.07D-12 9.00D-08. 2 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 3.98D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.259 -15.489 135.114 -8.063 -13.627 134.674 318.824 -31.402 265.205 -27.753 -56.121 317.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.800S Sun Jun 4 06:32:55 2017 -88.30126 -18.76147 -18.76099 -14.02978 -9.95951 -9.94475 -9.93995 -9.93873 -9.93846 -9.93177 -9.93162 -9.91156 -9.90372 -9.88615 -9.87957 -7.89197 -5.91177 -5.91015 -5.90927 -0.97497 -0.87997 -0.83390 -0.81083 -0.73492 -0.71500 -0.70508 -0.66698 -0.64752 -0.60678 -0.57874 -0.57020 -0.54397 -0.52299 -0.49891 -0.45571 -0.44659 -0.44004 -0.42877 -0.41148 -0.40570 -0.40381 -0.39478 -0.39363 -0.38214 -0.37225 -0.36046 -0.34858 -0.34055 -0.33821 -0.32643 -0.32355 -0.29947 -0.28948 -0.28145 -0.25782 -0.25510 -0.25045 -0.23779 -0.23706 -0.23490 -0.21682 -0.08091 -0.07594 -0.06633 -0.01528 0.00147 0.01831 0.05892 0.07196 0.07994 0.08913 0.09563 0.09759 0.11600 0.11906 0.12700 0.13638 0.13932 0.14307 0.14714 0.15317 0.15646 0.16364 0.16451 0.17037 0.18125 0.18460 0.19886 0.21081 0.21442 0.21865 0.22944 0.23169 0.24792 0.26218 0.26874 0.27289 0.28246 0.29440 0.29699 0.30125 0.31376 0.32135 0.32864 0.33659 0.33813 0.34967 0.35367 0.36167 0.36595 0.37267 0.38902 0.39030 0.39387 0.40643 0.40879 0.42782 0.43521 0.45177 0.46712 0.48030 0.48363 0.50015 0.50352 0.52897 0.54444 0.58558 0.59887 0.60284 0.60698 0.63379 0.64785 0.66402 0.69859 0.70450 0.71303 0.73033 0.77612 0.78829 0.80916 0.82571 0.86459 0.86833 0.87999 0.90030 0.91915 0.93273 0.95187 0.95756 0.97274 0.98942 1.00087 1.01605 1.02313 1.03170 1.05403 1.06540 1.07680 1.08642 1.10361 1.13665 1.14633 1.17318 1.18377 1.20061 1.22710 1.25151 1.30852 1.37776 1.39596 1.43185 1.44594 1.55232 5.06189 5.09154 5.14120 7.38656 22.26850 22.48595 22.50831 22.54839 22.58528 22.59158 22.63192 22.63837 22.66653 22.67949 22.75590 31.43427 41.44364 41.45164 191.62923 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 S 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 0.991990 -0.535217 -0.536650 -0.513449 -0.353535 -0.367872 -0.330669 -0.081941 -0.686408 -0.254718 -0.227799 0.448425 -0.358137 -0.377839 -0.798392 0.189374 0.201971 0.250078 0.217793 0.236698 0.195359 0.295976 0.206582 0.204068 0.221556 0.285886 0.283677 0.244357 0.244234 0.229450 0.229735 0.245414 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 S O O N C C C C C C C C C C C 0.991990 -0.535217 -0.536650 -0.217473 0.037811 0.099999 0.101388 -0.081941 -0.054202 0.031169 0.055878 0.448425 -0.113780 -0.133604 -0.093793 0.00000 1.30949654e+00 -2.44225205e+00 -8.45893835e-01 2.14258506e+02 -1.54885782e+01 1.35114493e+02 -8.06303036e+00 -1.36273630e+01 1.34673840e+02 -12.4077 -6.8239 -0.0013 -0.0009 0.0005 5.2085 20.1431 30.7003 38.5944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9872 30.2628 38.5320 43.9373 69.1909 73.7239 112.3662 120.2285 140.3734 185.2367 225.7183 233.2725 238.3638 255.2006 282.0802 291.8782 335.0717 361.2050 380.7012 407.1684 415.8374 450.2907 498.2745 515.2176 580.0426 621.3524 706.3379 725.4140 743.0474 776.2146 813.6816 826.7841 831.2270 848.2803 850.8918 943.0675 961.1081 962.0781 973.1205 981.1870 991.5837 994.3607 1033.4727 1047.6849 1049.4980 1077.0376 1115.7452 1119.8700 1136.2363 1182.3435 1207.3434 1216.6356 1239.9247 1288.0296 1294.2219 1305.8667 1328.0191 1351.6411 1367.4859 1379.2164 1389.3794 1390.7272 1400.2373 1461.0755 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