Gaussian 09 GINC-KIMIK2068 CBGUSER 000171602 EM64L-G09RevD.01 24-Sep-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 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32291.inp" -scrdir="/scratch/" chk=000171602.chk nprocshared=4 mem=3800MB #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 000171602 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 11 37 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 14 26 13 27 28 15 29 30 31 32 33 34 35 36 1.6329 1.6313 1.4511 1.4512 1.4249 0.9861 1.5299 1.5297 1.0968 1.0968 1.5327 1.095 1.0968 1.5304 1.0969 1.0967 1.5314 1.097 1.0923 1.5303 1.0966 1.0967 1.5229 1.0964 1.5303 1.0971 1.0971 1.5209 1.0965 1.0965 1.0956 1.096 1.0932 1.0946 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 2 2 2 9 9 14 10 10 10 13 13 27 12 12 12 15 15 29 11 11 11 31 31 32 13 13 13 34 34 35 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 11 37 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 14 26 14 26 26 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.5944 107.4263 109.0062 107.5323 107.9064 120.1512 119.66 115.297 111.327 109.6913 109.4988 109.4065 109.6767 107.1467 111.2667 108.08 109.7865 110.5555 109.6298 107.4334 111.3386 109.4774 109.6524 109.6488 109.4718 107.1579 112.1265 110.8333 105.3952 110.5574 110.7004 106.9915 111.2184 109.7317 109.6343 109.5697 109.4122 107.1861 109.1388 108.8361 108.358 111.228 110.4445 108.774 113.3378 109.1936 109.3292 109.0689 108.9486 106.7515 113.5471 109.3095 109.3196 108.757 108.859 106.8296 111.1009 110.0235 112.3993 106.424 108.984 107.6756 110.8791 110.351 110.8619 108.173 108.2964 108.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 9 9 9 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 2 2 2 3 3 3 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 37 37 37 9 14 26 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 14 26 2 14 26 2 14 26 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 15 29 30 15 29 30 15 29 30 34 35 36 34 35 36 34 35 36 -173.6205 -59.9961 71.68 -47.672 -161.22 67.8114 -58.4505 179.9931 61.8625 178.3509 -60.0882 56.8083 57.1141 178.6751 -64.4285 -60.2024 61.3586 178.255 178.6405 -59.9547 57.3402 -59.9566 61.4483 178.7431 57.2975 178.7024 -64.0028 -178.8327 57.0907 -58.3191 61.0602 -63.0164 -178.4262 -57.1988 178.7246 63.3148 178.6392 -59.9629 57.5046 57.3343 178.7322 -63.8003 -59.9552 61.4427 178.9102 179.3129 -60.5922 60.2899 -56.4569 63.6379 -175.4799 61.9258 -177.9794 -57.0972 -179.0183 59.182 -57.2748 59.4892 -62.3105 -178.7673 -57.7537 -179.5534 63.9898 67.1698 -50.4234 -170.406 -53.104 -170.6973 69.3202 -174.9624 67.4444 -52.5382 -178.9422 -57.3168 59.2939 -57.0728 64.5526 -178.8367 59.1017 -179.2729 -62.6622 60.187 -179.9772 -60.1403 -61.7461 58.0898 177.9266 -177.793 -57.9571 61.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 9591 NPrTT= 46740 LenC2= 7866 LenP2D= 24516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.21D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00207 0.00232 0.00340 0.00354 0.00365 0.00367 0.00373 0.00383 0.00422 0.00488 0.01107 0.03450 0.03459 0.03469 0.03482 0.03506 0.03541 0.03567 0.03971 0.04695 0.04809 0.04814 0.04818 0.04824 0.04840 0.04868 0.05093 0.05539 0.05613 0.05618 0.05789 0.07942 0.08317 0.08417 0.08431 0.08446 0.08448 0.08454 0.08499 0.09700 0.10318 0.11689 0.12229 0.12259 0.12274 0.12289 0.12294 0.12340 0.13120 0.15456 0.15688 0.15952 0.16001 0.16007 0.16040 0.16087 0.16245 0.17151 0.17560 0.19103 0.21205 0.21496 0.21847 0.21908 0.21909 0.21941 0.22294 0.22738 0.24154 0.28473 0.29306 0.29399 0.29403 0.29416 0.29484 0.29957 0.30427 0.30676 0.31609 0.33749 0.34004 0.34012 0.34032 0.34040 0.34045 0.34048 0.34053 0.34064 0.34070 0.34072 0.34129 0.34206 0.34220 0.34264 0.34288 0.34300 0.34308 0.34429 0.34527 0.34747 0.37482 0.50045 0.52732 0.91434 RFO step: Lambda=-3.09549854D-08. 1 2 0.00082218 0.00000039 0.00000030 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.50624 3.43532 3.03698 3.02159 2.84660 1.89596 2.92082 2.91982 2.09670 2.09727 2.92400 2.09480 2.09799 2.92041 2.09789 2.09823 2.90646 2.09238 2.09653 2.92046 2.09799 2.09768 2.90335 2.09626 2.92126 2.09830 2.09810 2.91804 2.09620 2.09595 2.08520 2.08404 2.08690 2.09105 2.08924 2.09097 1.58517 1.90006 1.99156 1.95286 1.86847 2.09814 2.00432 1.83596 1.97246 1.90737 1.90833 1.90913 1.90788 1.85498 1.96343 1.90118 1.90341 1.91980 1.91195 1.86118 1.97681 1.90803 1.90780 1.90668 1.90577 1.85478 1.97412 1.92485 1.89287 1.90223 1.90458 1.86174 1.97691 1.90738 1.90756 1.90640 1.90742 1.85414 1.92934 1.78186 1.88231 2.00633 1.92856 1.92711 1.97819 1.90821 1.90843 1.90516 1.90574 1.85401 1.97161 1.90495 1.90544 1.91167 1.91213 1.85435 1.93110 1.93660 1.90788 1.90114 1.89699 1.88922 1.93675 1.94682 1.93701 1.88134 1.87791 1.88123 -2.71811 -0.73694 1.66032 0.32401 -1.60894 2.34118 -1.23221 2.90848 0.87789 -3.11438 -0.98107 1.04389 1.03862 -3.11125 -1.08629 -0.98510 1.14821 -3.11002 -3.13901 -1.00853 1.01502 -1.00981 1.12067 -3.13896 1.01465 -3.13806 -1.11450 -3.03452 1.11346 -0.91933 1.12591 -1.00930 -3.04209 -0.91447 -3.04967 1.20072 -3.13080 -1.00108 1.02122 1.02115 -3.13231 -1.11001 -1.00051 1.12921 -3.13168 3.12577 -1.15191 1.04342 -1.00964 0.99587 -3.09199 1.01722 3.02272 -1.06514 3.14139 1.01179 -1.01129 1.01112 -1.11847 -3.14156 -1.01055 -3.14015 1.11995 1.12422 -0.98817 -3.07047 -0.96503 -3.07742 1.12347 3.12208 1.00970 -1.07260 -3.13665 -1.00553 1.01449 -1.00535 1.12577 -3.13740 1.01454 -3.13753 -1.11752 1.04304 3.14104 -1.04411 -1.08430 1.01369 3.11173 -3.11185 -1.01385 1.08419 -0.00006 -0.00001 0.00003 -0.00003 0.00006 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 -0.00001 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 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 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 -0.00001 -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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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3.50561 3.43540 3.03703 3.02158 2.84691 1.89600 2.92081 2.91981 2.09669 2.09727 2.92400 2.09479 2.09798 2.92041 2.09789 2.09823 2.90644 2.09238 2.09651 2.92045 2.09799 2.09767 2.90326 2.09624 2.92126 2.09830 2.09810 2.91803 2.09620 2.09595 2.08520 2.08403 2.08690 2.09104 2.08923 2.09097 1.58539 1.90012 1.99135 1.95281 1.86851 2.09813 2.00437 1.83592 1.97249 1.90737 1.90831 1.90911 1.90789 1.85498 1.96336 1.90119 1.90343 1.91983 1.91196 1.86118 1.97679 1.90803 1.90782 1.90667 1.90578 1.85478 1.97419 1.92479 1.89284 1.90217 1.90460 1.86178 1.97692 1.90737 1.90756 1.90642 1.90741 1.85414 1.92918 1.78181 1.88220 2.00637 1.92875 1.92717 1.97818 1.90821 1.90843 1.90517 1.90573 1.85401 1.97162 1.90494 1.90544 1.91167 1.91212 1.85435 1.93107 1.93664 1.90792 1.90114 1.89694 1.88923 1.93674 1.94681 1.93702 1.88134 1.87791 1.88123 -2.71877 -0.73757 1.65953 0.32447 -1.60863 2.34151 -1.23277 2.90798 0.87739 -3.11401 -0.98069 1.04428 1.03899 -3.11088 -1.08590 -0.98472 1.14860 -3.10961 -3.13902 -1.00856 1.01500 -1.00981 1.12064 -3.13898 1.01464 -3.13809 -1.11453 -3.03433 1.11373 -0.91908 1.12611 -1.00902 -3.04182 -0.91430 -3.04942 1.20095 -3.13055 -1.00081 1.02148 1.02142 -3.13202 -1.10973 -1.00025 1.12949 -3.13140 3.12605 -1.15178 1.04382 -1.00943 0.99592 -3.09167 1.01746 3.02281 -1.06478 3.14141 1.01181 -1.01128 1.01114 -1.11847 -3.14156 -1.01054 -3.14014 1.11995 1.12366 -0.98872 -3.07108 -0.96536 -3.07775 1.12308 3.12140 1.00902 -1.07334 -3.13669 -1.00556 1.01444 -1.00538 1.12574 -3.13744 1.01450 -3.13756 -1.11756 1.04310 3.14109 -1.04405 -1.08424 1.01375 3.11179 -3.11178 -1.01379 1.08425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.004742 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.837355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 11 37 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 14 26 13 27 28 15 29 30 31 32 33 34 35 36 1.8554 1.8179 1.6071 1.599 1.5064 1.0033 1.5456 1.5451 1.1095 1.1098 1.5473 1.1085 1.1102 1.5454 1.1102 1.1103 1.538 1.1072 1.1094 1.5454 1.1102 1.11 1.5364 1.1093 1.5459 1.1104 1.1103 1.5442 1.1093 1.1091 1.1034 1.1028 1.1043 1.1065 1.1056 1.1065 -DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 2 2 2 9 9 14 10 10 10 13 13 27 12 12 12 15 15 29 11 11 11 31 31 32 13 13 13 34 34 35 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 11 37 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 14 26 14 26 26 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 90.8238 108.8653 114.1079 111.8909 107.0552 120.2147 114.839 105.1925 113.0139 109.2841 109.3391 109.385 109.3134 106.2826 112.4964 108.9298 109.0573 109.9962 109.5466 106.6376 113.263 109.3219 109.3091 109.2446 109.1926 106.2709 113.1086 110.286 108.4532 108.99 109.1244 106.6696 113.2686 109.2847 109.2953 109.2289 109.2872 106.2345 110.5433 102.0932 107.8482 114.9542 110.4983 110.4154 113.3418 109.3321 109.345 109.1577 109.1906 106.2269 112.9646 109.1455 109.1735 109.5309 109.5567 106.2464 110.644 110.959 109.3135 108.9274 108.6897 108.2445 110.9674 111.5443 110.9827 107.7927 107.5965 107.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 9 9 9 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 29 29 29 30 30 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 2 2 2 3 3 3 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 11 11 11 37 37 37 9 14 26 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 14 26 2 14 26 2 14 26 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 15 29 30 15 29 30 15 29 30 34 35 36 34 35 36 34 35 -155.7364 -42.2233 95.1291 18.5641 -92.1855 134.1397 -70.6002 166.6438 50.2993 -178.4408 -56.211 59.8108 59.5085 -178.2616 -62.2399 -56.4423 65.7875 -178.1908 -179.852 -57.7846 58.1566 -57.858 64.2095 -179.8494 58.1351 -179.7974 -63.8563 -173.8653 63.7967 -52.674 64.5097 -57.8284 -174.299 -52.3953 -174.7333 68.796 -179.3817 -57.3575 58.5116 58.5077 -179.4681 -63.599 -57.3253 64.6989 -179.432 179.0934 -65.9994 59.7834 -57.8481 57.0591 -177.1581 58.2821 173.1893 -61.0279 179.9885 57.9715 -57.9428 57.9331 -64.0839 -179.9981 -57.9003 -179.9173 64.1684 64.4128 -56.618 -175.9249 -55.2921 -176.3229 64.3702 178.8822 57.8514 -61.4555 -179.7167 -57.6124 58.1258 -57.6025 64.5019 -179.76 58.1286 -179.7671 -64.0289 59.7618 179.9682 -59.823 -62.126 58.0804 178.2892 -178.2958 -58.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632869 0.000000 1.631294 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5.361039 0.000000 7.909898 7.719135 9.679312 7.809678 7.538312 2.814569 4.253228 2.180417 5.281173 1.110043 6.658037 2.180335 2.811652 7.423624 4.252206 2.587704 3.143384 4.772342 4.438979 2.531702 3.095191 5.536062 5.106867 1.775902 0.000000 2.928013 2.126954 4.154771 2.679863 4.079235 4.233381 2.834887 5.286235 2.188831 6.670556 1.109293 7.824218 9.190063 2.186327 10.378740 4.363555 4.783057 3.250057 2.571011 5.154719 5.516745 3.094874 2.523322 7.030222 6.756909 0.000000 9.846368 9.131665 11.493379 9.770825 9.771120 4.249889 5.275740 2.811371 6.672464 2.181163 7.825005 1.110374 2.179274 8.024744 2.799536 4.788320 4.437945 5.133158 5.475382 3.141601 2.576317 6.816803 6.983077 2.535531 3.096460 7.980125 0.000000 9.564509 9.122118 11.302361 9.236568 9.518234 4.256317 5.279589 2.811307 6.689992 2.181251 7.804943 1.110268 2.179622 8.256603 2.804151 4.456092 4.788683 5.427452 5.174253 2.587270 3.126021 7.077209 6.790465 3.096098 2.537029 7.740607 1.776127 0.000000 10.735411 10.288968 12.428612 10.802745 10.285631 5.274990 6.681789 4.249537 7.802268 2.806971 9.192675 2.178291 1.109264 9.626905 2.181783 5.454657 5.156941 6.791885 7.040877 4.786063 4.440968 7.777191 7.854808 2.578155 3.129253 9.449876 2.534423 3.093403 0.000000 10.483339 10.285500 12.257935 10.327528 10.052319 5.284946 6.688832 4.252735 7.822150 2.811376 9.179980 2.178555 1.109130 9.824483 2.182017 5.171386 5.466755 7.019975 6.812950 4.444487 4.782637 8.011441 7.689757 3.135774 2.583724 9.252674 3.093334 2.531984 1.774555 0.000000 4.459046 2.635168 5.054337 5.194555 5.197447 4.792690 3.535317 5.831643 2.828081 7.153520 2.184827 8.295539 9.626366 1.103438 10.807542 5.422242 4.719740 3.135395 4.101926 6.186589 5.583051 2.602253 3.806455 7.105681 7.595710 3.104939 8.118694 8.551143 9.587380 9.959829 0.000000 4.251007 2.570489 4.613287 4.588788 5.457472 5.680416 4.190090 6.630156 3.539281 8.083882 2.188349 9.147704 10.571534 1.102827 11.686245 6.175362 5.910435 3.926267 4.302945 6.697729 6.457090 3.808356 4.343971 8.247918 8.443122 2.524730 9.020437 9.199382 10.693876 10.848589 1.795342 0.000000 4.954953 3.351731 5.831331 5.141006 5.902401 4.356686 2.891237 5.068818 2.877248 6.555935 2.168496 7.505002 8.960643 1.104339 10.006728 5.053137 4.654091 2.335677 3.059829 5.155889 4.768918 3.219938 3.889990 6.759353 7.041151 2.523710 7.303924 7.565449 9.107344 9.321134 1.793908 1.788399 0.000000 12.315107 11.702122 14.004711 12.188547 12.124118 6.717489 7.850848 5.314050 9.220486 4.281980 10.415151 2.842613 2.198111 10.635544 1.106535 7.073869 6.834253 7.745675 7.993189 5.501329 5.188845 9.335987 9.434982 4.468486 4.814602 10.535038 2.612535 3.167217 2.547755 3.108271 10.708857 11.625668 9.896234 0.000000 12.813030 12.430220 14.560620 12.663328 12.449456 7.360277 8.666536 6.098038 9.930788 4.781215 11.232076 3.539781 2.204667 11.655631 1.105576 7.469766 7.461684 8.760268 8.795656 6.269299 6.257937 10.055170 9.957747 4.937433 4.940811 11.327363 3.816528 3.820285 2.529939 2.530330 11.739494 12.673691 11.014346 1.787280 0.000000 12.095308 11.699762 13.853220 11.767417 11.926259 6.726017 7.857557 5.317254 9.238113 4.285464 10.404575 2.843308 2.198275 10.816516 1.106496 6.857079 7.073061 7.948346 7.792556 5.205603 5.486531 9.533913 9.297841 4.814438 4.477629 10.358085 3.161219 2.618344 3.108247 2.548242 11.046308 11.769716 10.095225 1.785788 1.787177 0.000000 2.295059 2.327065 1.003300 3.233236 3.440510 7.329575 6.183037 8.703972 4.789025 9.897855 3.712320 11.255797 12.474100 4.242695 13.814644 7.284103 7.446745 6.539644 6.314577 8.809613 8.945571 4.946552 4.769741 9.981143 9.870547 3.922124 11.439564 11.343717 12.535297 12.453200 4.461381 3.872981 5.277489 13.999922 14.673148 13.926714 0.000000 1.2442804 0.1171724 0.1113360 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 46740 LenC2= 7707 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1091.22985920704 -1091.46242330136 -0.232564094316 -1091.68310284426 -0.220679542907 -1090.11974246008 1.563360384180 -1091.83572622315 -1.715983763062 -1091.95349330533 -0.117767082179 -1091.98166034727 -0.028167041945 -1091.99251864710 -0.010858299832 -1091.99289914920 -0.000380502094 -1091.99293654256 -0.000037393363 -1091.99293822960 -0.000001687037 -1091.99305400339 -0.000115773791 -1091.99305406085 -0.000000057462 -1091.99305406037 0.000000000479 -1091.99305416637 -0.000000106003 -1091.99305417063 -0.000000004253 -1091.99305417105 -0.000000000426 -1091.99305417112 -0.000000000064 -1091.99305417112 -0.000000000009 -1091.99305417 19 1.089621026655e+03 -4.921789437714e+03 1.562195040731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 498073600 MDV= 287733385 LenX= 287733385 LenY= 287692140 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50122466e-01 -1.32374549e+00 9.22497492e-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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022613694 -0.035375688 0.015911146 0.034480828 -0.069204932 0.044239373 0.069869194 -0.005753887 0.020506542 0.012816928 0.017628207 -0.158864404 -0.092516240 0.106086994 0.089604176 0.000228422 -0.006043919 -0.007146823 0.001704531 0.001533819 0.008587434 0.001396056 0.008269708 0.006942259 -0.011213787 -0.003240006 -0.011276717 -0.003908993 -0.006147729 -0.006423555 -0.043343882 -0.009632902 -0.008734539 -0.002878771 0.004145197 0.003182910 0.002283741 0.000221399 0.000801977 0.017159089 -0.003611406 0.005339006 -0.002927539 0.000052060 -0.000523298 0.001121924 0.007544799 -0.001267406 0.000105156 0.000664245 0.007687337 -0.001603891 -0.007818923 0.001182467 -0.000398846 -0.000511895 -0.007957939 -0.000311917 -0.000365635 -0.007744857 -0.001268439 -0.007860814 0.001432395 0.001356650 -0.001426443 0.005648318 0.002613811 0.008257822 -0.000788940 0.000253960 0.000426610 0.008007625 0.001551668 0.007766199 -0.001173627 -0.000726121 0.001697874 -0.009056902 -0.001274575 -0.008151584 0.001322936 0.000437105 -0.000625511 -0.008187374 0.001220660 0.001055572 0.008250679 0.002340497 0.007883748 -0.000911315 -0.002843891 0.000857871 0.005982248 0.004800509 -0.003576433 -0.002962269 -0.004523550 0.001061601 -0.003776995 -0.002383403 -0.007146566 0.001209586 -0.007006063 0.002996815 0.001340996 -0.001370625 -0.000575665 -0.007497895 0.002146109 -0.001080601 0.007115445 0.158864404 0.025689244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.07673543973 -1092.07676620828 -0.000030768550 -1092.07675535996 0.000010848322 -1092.07676725732 -0.000011897358 -1092.07676737267 -0.000000115353 -1092.07676753535 -0.000000162679 -1092.07676754181 -0.000000006458 -1092.07676754281 -0.000000001005 -1092.07676754283 -0.000000000019 -1092.07676754283 -0.000000000002 -1092.07676754 10 1.087541437531e+03 -4.813322263225e+03 1.509674979688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 498073600 MDV= 287733385 LenX= 287733385 LenY= 287692140 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.195104 0.196358 0.233450 0.235194 0.232758 0.209263 0.216311 0.209995 0.397877 0.00000 -9.44956299e-01 -1.83696826e+00 1.10938721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4018 -4.6691 0.0282 5.2507 -112.0688 -104.7224 -106.5867 -19.1840 -0.3314 -1.3239 -4.2762 3.0702 1.2060 -19.1840 -0.3314 -1.3239 -63.5290 -46.6691 -6.5047 -27.5657 -94.4442 0.2827 -34.7274 -18.2425 -8.4491 -1.3315 -11455.6150 -962.2614 -339.4603 -608.4549 -117.0545 -168.0622 -12.6944 -62.1445 6.5318 -2083.7640 -2005.8720 -230.6601 -31.1319 -50.0169 -72.5559 0 -1092.0767675 4.482E-9 1.555E-5 -3.1792243,2.2826185,0.8966057,-14.2628601,-0.2464011,-0.9842567 C01 [X(C10H22O4S1)] -0.9449563 -1.8369683 0.0110939 @ 0.000008368 -0.000044061 0.000044771 0.000040468 0.000091775 0.000018628 -0.000001365 0.000024215 -0.000010987 -0.000003520 -0.000008615 -0.000044247 0.000002347 -0.000023469 -0.000026267 -0.000000138 0.000004506 -0.000000727 -0.000001990 -0.000003814 0.000007052 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-0.000000049 0.000006584 0.000000920 0.000000107 -0.000003895 -0.000001300 -0.000009512 -0.000000685 -0.000004476 -0.000010305 -0.000004705 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000171602 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1367.inp" -scrdir="/scratch/" chk=000171602-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 000171602 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000022 0.043479 0.013182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.509078e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.0291228029 202 460 202 65 65 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 37 37 37 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.855423 0.000000 1.817893 2.616164 0.000000 1.607101 2.820231 2.840078 0.000000 1.598959 2.902213 2.750718 2.779530 0.000000 5.631132 5.070614 7.294021 5.745968 5.545720 0.000000 4.739260 3.896062 6.289875 4.806866 5.057879 1.545629 0.000000 7.047061 6.427219 8.716543 6.974045 7.046180 1.545102 2.577524 0.000000 3.358828 2.502133 4.853354 3.791674 3.661303 2.571632 1.547312 3.955725 0.000000 8.100136 7.651169 9.815125 8.076363 7.844571 2.581047 3.961732 1.545416 5.152554 0.000000 2.838981 1.506353 4.003153 3.185841 3.771382 3.946889 2.574444 5.150596 1.538034 6.493015 0.000000 9.501552 8.989334 11.216943 9.359731 9.334966 3.963924 5.158922 2.581415 6.499800 1.545442 7.731729 0.000000 10.626801 10.233921 12.364547 10.530459 10.282547 5.163899 6.507398 3.965421 7.735286 2.582876 9.060794 1.545866 0.000000 4.100489 2.366286 4.823954 4.520903 5.080520 4.637267 3.186964 5.618431 2.592281 7.042318 1.536389 8.141939 9.539592 0.000000 12.006740 11.555589 13.744244 11.825504 11.744327 6.504870 7.735084 5.157604 9.060616 3.961190 10.307861 2.576203 1.544160 10.686403 0.000000 5.344886 5.163297 7.101323 5.359297 5.091911 1.109526 2.180075 2.180919 2.809197 2.810568 4.205260 4.256212 5.285768 5.191603 6.691393 0.000000 5.851403 5.194936 7.417674 6.247759 5.572625 1.109826 2.181010 2.180215 2.785901 2.811730 4.253480 4.250145 5.281689 4.820676 6.681942 1.775743 0.000000 5.420869 4.244241 6.797718 5.576214 5.850541 2.174729 1.108519 2.785668 2.189991 4.233401 2.866868 5.252621 6.665531 2.901497 7.787248 3.090632 2.541838 0.000000 4.825224 4.167776 6.407900 4.521205 5.345882 2.177637 1.110207 2.816710 2.185456 4.253493 2.766225 5.289263 6.694290 3.470904 7.827301 2.519481 3.094041 1.779355 0.000000 7.122256 6.604309 8.817466 6.798106 7.276956 2.180572 2.804650 1.110158 4.253334 2.179846 5.253304 2.814113 4.255554 5.779644 5.280195 2.537793 3.095972 3.100291 2.587005 0.000000 7.510304 6.630167 9.074787 7.519525 7.620445 2.180540 2.807445 1.110337 4.238824 2.179305 5.293826 2.804099 4.248486 5.451470 5.267010 3.096402 2.534383 2.556879 3.152331 1.776520 0.000000 3.745447 2.721034 5.040686 4.542385 3.772657 2.858600 2.192748 4.278648 1.107241 5.325980 2.167909 6.718365 7.866576 2.816950 9.230907 3.219542 2.622204 2.519718 3.104729 4.815947 4.438926 0.000000 2.902658 2.727486 4.604435 3.262622 2.923290 2.742947 2.170658 4.205915 1.109435 5.214000 2.171281 6.636335 7.760519 3.526988 9.146916 2.520661 3.023148 3.092179 2.560901 4.435361 4.739100 1.778082 0.000000 8.249173 7.730969 9.902374 8.435269 7.856154 2.805433 4.248703 2.180403 5.259516 1.110207 6.681902 2.179702 2.811055 7.165052 4.248506 3.126078 2.578829 4.434841 4.786582 3.095560 2.538432 5.199802 5.361039 0.000000 7.909898 7.719135 9.679312 7.809678 7.538313 2.814568 4.253228 2.180417 5.281173 1.110042 6.658038 2.180335 2.811651 7.423624 4.252206 2.587704 3.143384 4.772342 4.438979 2.531702 3.095190 5.536062 5.106868 1.775901 0.000000 2.928013 2.126955 4.154771 2.679863 4.079235 4.233381 2.834886 5.286235 2.188831 6.670556 1.109293 7.824219 9.190062 2.186328 10.378740 4.363554 4.783057 3.250057 2.571010 5.154719 5.516745 3.094874 2.523322 7.030221 6.756909 0.000000 9.846368 9.131665 11.493379 9.770826 9.771120 4.249890 5.275741 2.811371 6.672464 2.181163 7.825006 1.110374 2.179273 8.024745 2.799535 4.788320 4.437945 5.133159 5.475382 3.141602 2.576317 6.816803 6.983077 2.535531 3.096460 7.980125 0.000000 9.564509 9.122118 11.302360 9.236568 9.518234 4.256317 5.279589 2.811307 6.689992 2.181252 7.804943 1.110269 2.179623 8.256603 2.804151 4.456092 4.788683 5.427452 5.174253 2.587270 3.126021 7.077208 6.790466 3.096098 2.537029 7.740606 1.776127 0.000000 10.735411 10.288968 12.428612 10.802745 10.285631 5.274989 6.681790 4.249537 7.802268 2.806971 9.192676 2.178290 1.109263 9.626906 2.181782 5.454657 5.156941 6.791885 7.040877 4.786064 4.440968 7.777191 7.854808 2.578156 3.129252 9.449875 2.534422 3.093403 0.000000 10.483338 10.285500 12.257934 10.327527 10.052319 5.284945 6.688832 4.252734 7.822149 2.811375 9.179980 2.178555 1.109130 9.824483 2.182017 5.171385 5.466754 7.019975 6.812950 4.444486 4.782636 8.011440 7.689757 3.135774 2.583724 9.252673 3.093333 2.531984 1.774555 0.000000 4.459045 2.635168 5.054336 5.194555 5.197447 4.792690 3.535316 5.831643 2.828081 7.153520 2.184827 8.295539 9.626366 1.103438 10.807542 5.422242 4.719740 3.135396 4.101926 6.186589 5.583051 2.602253 3.806455 7.105681 7.595710 3.104940 8.118694 8.551143 9.587380 9.959828 0.000000 4.251006 2.570489 4.613287 4.588788 5.457472 5.680417 4.190090 6.630156 3.539281 8.083882 2.188349 9.147704 10.571534 1.102826 11.686245 6.175362 5.910435 3.926267 4.302945 6.697728 6.457090 3.808356 4.343971 8.247918 8.443122 2.524730 9.020438 9.199382 10.693877 10.848588 1.795342 0.000000 4.954952 3.351731 5.831331 5.141005 5.902401 4.356686 2.891237 5.068818 2.877249 6.555936 2.168496 7.505002 8.960643 1.104339 10.006729 5.053137 4.654091 2.335677 3.059828 5.155889 4.768919 3.219938 3.889990 6.759353 7.041151 2.523710 7.303925 7.565449 9.107345 9.321134 1.793908 1.788398 0.000000 12.315107 11.702122 14.004711 12.188547 12.124118 6.717488 7.850849 5.314050 9.220486 4.281980 10.415151 2.842612 2.198111 10.635544 1.106535 7.073869 6.834252 7.745674 7.993189 5.501330 5.188844 9.335987 9.434982 4.468487 4.814602 10.535037 2.612534 3.167217 2.547755 3.108271 10.708857 11.625667 9.896234 0.000000 12.813030 12.430220 14.560619 12.663329 12.449456 7.360277 8.666536 6.098038 9.930788 4.781215 11.232077 3.539780 2.204667 11.655632 1.105576 7.469766 7.461684 8.760267 8.795657 6.269300 6.257937 10.055170 9.957748 4.937433 4.940810 11.327363 3.816528 3.820285 2.529939 2.530330 11.739494 12.673691 11.014346 1.787281 0.000000 12.095308 11.699762 13.853219 11.767417 11.926259 6.726017 7.857557 5.317254 9.238112 4.285464 10.404575 2.843308 2.198276 10.816516 1.106496 6.857079 7.073060 7.948345 7.792556 5.205603 5.486530 9.533912 9.297841 4.814438 4.477629 10.358085 3.161218 2.618344 3.108247 2.548241 11.046307 11.769716 10.095225 1.785788 1.787178 0.000000 2.295058 2.327064 1.003300 3.233235 3.440509 7.329575 6.183036 8.703971 4.789025 9.897855 3.712319 11.255797 12.474100 4.242695 13.814644 7.284103 7.446745 6.539644 6.314576 8.809613 8.945571 4.946552 4.769741 9.981143 9.870547 3.922125 11.439564 11.343716 12.535297 12.453199 4.461381 3.872982 5.277488 13.999921 14.673148 13.926713 0.000000 C10H22O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,8,6,7,9,11,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s2s9;s10;s12;s11;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2442806 0.1171724 0.1113360 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= 9591 NPrTT= 46740 LenC2= 7707 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1091.28951618075 -1091.49626187677 -0.206745696021 -1091.22440270470 0.271859172076 -1090.11206831212 1.112334392579 -1090.11242004305 -0.000351730928 -1090.62157707454 -0.509157031496 -1091.00641294003 -0.384835865485 -1084.59970713746 6.406705802574 -1091.59074444144 -6.991037303986 -1091.86611753425 -0.275373092813 -1091.58538366643 0.280733867825 -1092.02371129200 -0.438327625576 -1092.06934242613 -0.045631134128 -1092.07308013162 -0.003737705492 -1092.07647195168 -0.003391820054 -1092.07672663941 -0.000254687732 -1092.07674017628 -0.000013536870 -1092.07674098082 -0.000000804534 -1092.07674104705 -0.000000066233 -1092.07674105321 -0.000000006158 -1092.07674105353 -0.000000000325 -1092.07674105357 -0.000000000039 -1092.07674105 22 1.087541554967e+03 -4.813322518899e+03 1.509675100075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390240. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 2.73D+02 7.42D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 3.23D+02 5.11D+00. 111 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 1.56D+00 1.91D-01. 109 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 5.08D-04 2.70D-03. 51 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 6.16D-08 2.82D-05. 6 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 5.93D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 9.75D-16 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.254 -5.352 147.454 -2.419 2.690 123.050 265.093 -3.836 301.153 -8.017 6.092 279.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.900S 2017-09-24T16:31:27.000+02:00 -88.35283 -18.83084 -18.82782 -18.81446 -18.81403 -9.98256 -9.91317 -9.91083 -9.90605 -9.89631 -9.89220 -9.88872 -9.88832 -9.88702 -9.87958 -7.94154 -5.96099 -5.96060 -5.95907 -1.04320 -0.95063 -0.94472 -0.93033 -0.74908 -0.72719 -0.70530 -0.67544 -0.64377 -0.63690 -0.59381 -0.55306 -0.53327 -0.52116 -0.51492 -0.51155 -0.48272 -0.44630 -0.44097 -0.42669 -0.41358 -0.40761 -0.39418 -0.38454 -0.37864 -0.37182 -0.36589 -0.35417 -0.35236 -0.34046 -0.33593 -0.32379 -0.31633 -0.31261 -0.30813 -0.30249 -0.29556 -0.29477 -0.28901 -0.28650 -0.28130 -0.28081 -0.27458 -0.27396 -0.26955 -0.25853 -0.15984 -0.10787 -0.04258 0.01446 0.03215 0.06122 0.07512 0.08477 0.08671 0.08950 0.09599 0.10343 0.11391 0.12004 0.12680 0.13605 0.14461 0.14863 0.15239 0.15750 0.16392 0.16821 0.17118 0.17485 0.17949 0.18276 0.18927 0.19519 0.20080 0.21245 0.21443 0.21873 0.22688 0.23815 0.24445 0.25089 0.25700 0.27476 0.27889 0.28279 0.29787 0.29957 0.30589 0.30929 0.31352 0.32444 0.33715 0.34423 0.36414 0.36739 0.38700 0.38857 0.39891 0.40890 0.42280 0.43343 0.44544 0.45649 0.46529 0.47250 0.47484 0.49004 0.50246 0.51467 0.52697 0.53285 0.55148 0.56981 0.58213 0.59532 0.60063 0.61936 0.64665 0.70305 0.72031 0.72689 0.73169 0.75298 0.76367 0.81139 0.82315 0.83341 0.85251 0.85573 0.88377 0.92527 0.93653 0.95207 0.97014 0.97755 0.98414 0.99340 1.01171 1.02625 1.03372 1.04454 1.07181 1.07958 1.08358 1.10327 1.11567 1.12758 1.14469 1.15372 1.17310 1.17966 1.18654 1.19497 1.24484 1.27434 1.29961 1.30925 1.33085 1.36642 1.41395 1.48193 1.53858 1.71727 4.98754 5.00351 5.04156 7.10103 22.45046 22.51307 22.55889 22.59513 22.61168 22.62738 22.65251 22.66899 22.68026 22.68680 41.34343 41.37167 41.38617 41.49041 191.29726 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 S O O O O 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 1.188831 -0.447970 -0.541465 -0.473564 -0.449836 -0.384323 -0.394057 -0.381776 -0.387244 -0.373470 -0.025810 -0.352829 -0.356696 -0.700815 -0.695788 0.203597 0.199488 0.207645 0.199971 0.194564 0.191478 0.219511 0.224159 0.190764 0.193190 0.250405 0.187040 0.188738 0.195096 0.196351 0.233446 0.235187 0.232749 0.209257 0.216308 0.209992 0.397876 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 O O C C C C C C C C C C 1.188831 -0.447970 -0.143589 -0.473564 -0.449836 0.018763 0.013559 0.004266 0.056426 0.010484 0.224596 0.022949 0.034750 0.000567 -0.060231 0.00000 -9.90322534e-01 1.81287963e+00 1.59761643e-02 1.90254440e+02 -5.35184188e+00 1.47453849e+02 -2.41931593e+00 2.69041464e+00 1.23049663e+02 -14.0032 -4.0936 0.0016 0.0019 0.0022 4.8564 16.7295 23.4806 31.4784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7208 23.2515 31.4658 36.1196 54.1536 60.0318 84.7926 94.7480 114.5155 123.3550 134.6835 139.8658 144.7007 169.7187 198.9554 205.3328 232.1365 245.9930 252.1024 288.6917 322.1009 334.0560 340.4375 390.4823 409.9403 437.5349 476.1210 509.2710 564.8883 578.5342 721.8336 727.4156 744.5338 779.0097 793.5568 849.1396 865.9201 883.6960 891.8092 922.8016 982.9474 987.5840 990.3881 1008.6461 1025.5949 1034.1428 1055.6705 1065.7613 1080.3325 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