Gaussian 09 GINC-KIMIK2035 CBGUSER 000209196 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 218.21019999999993 1 1 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6335.inp" -scrdir="/scratch/" chk=000209196.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209196 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 4 8 15 16 4 5 6 7 9 17 18 8 10 11 12 19 20 21 22 23 24 25 13 26 14 27 15 28 15 29 30 31 32 1.7232 1.7157 1.3523 1.4563 1.3654 1.4948 1.4338 1.4411 1.5196 1.1197 1.117 1.3675 1.4751 1.4112 1.4209 1.0872 1.0985 1.1031 1.103 1.1055 1.1072 1.1038 1.3875 1.0975 1.379 1.0935 1.4099 1.0887 1.4215 1.0934 1.0937 1.0935 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 4 4 5 1 1 3 3 3 3 9 9 17 3 3 8 4 4 11 1 1 6 5 5 5 20 20 21 6 6 6 23 23 24 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 2 2 2 30 30 31 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 5 6 6 3 7 7 9 17 18 17 18 18 8 10 10 11 12 12 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 30 31 32 31 32 32 92.3388 119.0214 123.7896 113.355 122.8489 110.748 121.0788 128.1732 111.1239 108.6699 108.712 110.8466 111.1389 106.1852 111.6941 120.9421 127.3547 121.1785 119.4514 119.338 111.8521 121.9329 126.2149 113.2242 110.6194 112.3951 106.4071 107.2089 106.5796 112.4887 111.73 113.2643 105.6964 107.3081 105.8248 120.9885 119.6119 119.3955 120.4951 119.9986 119.4999 118.894 120.2178 120.8865 119.2862 121.8834 118.8303 126.1538 112.8503 120.9959 110.3507 110.3454 101.1648 112.7187 110.8196 110.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 16 16 15 15 15 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 3 17 17 17 18 18 18 3 3 10 10 3 3 3 8 8 8 4 4 12 12 4 4 11 11 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 8 8 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 6 19 13 14 30 31 32 1 7 1 7 9 17 18 9 17 18 8 10 8 10 11 12 11 12 20 21 22 20 21 22 20 21 22 1 19 1 19 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 2 14 2 14 2 13 2 13 0.1792 -179.7917 -0.7966 179.2628 0.5181 -179.5677 62.2931 -62.9374 179.655 179.5478 -0.4839 0.4583 -179.5734 -93.8601 28.3645 143.5213 85.1448 -152.6306 -37.4738 -1.0658 179.9534 179.835 0.8542 -126.7832 51.1424 53.2514 -128.823 -58.0794 -177.4107 63.5905 -179.0324 61.6363 -57.3626 63.1264 -56.2048 -175.2037 1.1778 -178.8846 -179.9219 0.0157 69.0269 -172.2747 -52.8757 -109.7817 8.9167 128.3157 177.9119 -1.347 -0.016 -179.275 -178.3235 2.5994 -0.3593 -179.4364 0.1506 -179.3759 179.4111 -0.1154 0.5817 -179.5415 179.6633 -0.4599 179.9857 0.0779 -0.4911 179.6011 179.6348 -0.446 -0.2459 179.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 8778 NPrTT= 43748 LenC2= 7886 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00737 0.00862 0.00950 0.01240 0.01394 0.01755 0.01836 0.01880 0.01981 0.02018 0.02057 0.02074 0.02105 0.02145 0.02178 0.02197 0.02287 0.02348 0.02556 0.03439 0.05152 0.05399 0.05447 0.05832 0.07192 0.07564 0.09617 0.10002 0.10668 0.13363 0.14669 0.15660 0.15881 0.15993 0.15998 0.15999 0.16000 0.16001 0.16002 0.16016 0.16079 0.16227 0.16410 0.16561 0.22031 0.22518 0.22939 0.23287 0.23896 0.24424 0.24648 0.25007 0.25206 0.25423 0.26808 0.28336 0.30989 0.31878 0.32075 0.32179 0.32908 0.33088 0.33155 0.33344 0.33445 0.33479 0.33574 0.33802 0.34193 0.34395 0.34411 0.34434 0.34633 0.35014 0.35141 0.35394 0.37595 0.38194 0.39324 0.40314 0.41095 0.41904 0.43552 0.45074 0.46300 0.49462 0.52368 0.53928 0.57217 RFO step: Lambda=-3.63228058D-07. 1 2 3 0.00191413 0.00000385 0.00000000 0.00000355 0.00000038 0.00000038 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 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 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 3.39198 3.37953 2.59912 2.79334 2.59716 2.83402 2.70067 2.74649 2.91276 2.08152 2.08372 2.59557 2.84008 2.70076 2.71450 2.05369 2.08270 2.08606 2.08449 2.08913 2.08034 2.08459 2.65134 2.06491 2.63553 2.07096 2.69092 2.06574 2.69406 2.06601 2.08814 2.08821 2.07462 1.57076 2.08392 2.15737 2.01416 2.10939 1.92348 2.09643 2.26305 1.98242 1.87103 1.86709 1.94191 1.92414 1.87222 1.95501 2.13336 2.19395 2.15737 2.06880 2.05584 1.96116 2.09355 2.22845 1.95930 1.89943 1.96211 1.87705 1.87723 1.88552 1.95283 1.90872 1.96246 1.87224 1.88694 1.87697 2.11838 2.10418 2.05875 2.11625 2.09304 2.07327 2.09083 2.08157 2.11055 2.09599 2.11876 2.06841 2.18330 2.01091 2.08896 1.93092 1.93261 1.82642 1.93240 1.91937 1.91952 0.01766 -3.10320 -0.01536 3.11872 -0.00049 -3.13544 1.08366 -1.06555 -3.13305 -3.08626 0.03204 -0.01652 3.10179 -1.76971 0.38273 2.38637 1.44750 -2.68325 -0.67961 0.00505 -3.09426 3.07694 -0.02237 -2.50838 0.57983 0.65847 -2.53649 -1.11758 3.08985 1.00181 3.05244 0.97670 -1.11135 0.97749 -1.09826 3.09688 0.00911 -3.12425 3.10665 -0.02671 1.10400 -3.10735 -1.02356 -1.98931 0.08253 2.16631 3.09804 0.02356 0.00945 -3.06503 -3.10808 0.07222 -0.01673 -3.11962 0.00280 -3.11560 3.07897 -0.03943 0.01160 -3.12208 3.11492 -0.01876 3.14023 -0.00829 -0.02495 3.10972 3.13647 0.00114 -0.01280 3.13505 0.00005 0.00005 0.00003 -0.00005 -0.00014 -0.00002 -0.00014 -0.00006 0.00003 0.00003 0.00003 -0.00009 0.00002 -0.00008 -0.00008 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00002 -0.00002 -0.00006 -0.00002 -0.00007 0.00000 -0.00003 -0.00003 0.00000 -0.00005 -0.00004 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00011 0.00005 0.00003 0.00001 0.00002 0.00000 0.00005 -0.00008 0.00003 -0.00008 0.00002 0.00005 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00018 0.00006 0.00006 -0.00001 -0.00016 -0.00005 -0.00004 0.00014 0.00002 -0.00004 0.00004 0.00005 -0.00002 -0.00013 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00002 0.00005 0.00001 -0.00010 0.00003 0.00004 0.00004 -0.00001 -0.00007 -0.00016 -0.00036 0.00007 0.00030 0.00000 0.00022 -0.00023 0.00003 -0.00002 0.00008 -0.00003 -0.00014 0.00009 -0.00003 -0.00007 0.00009 0.00011 -0.00027 0.00013 0.00002 0.00028 -0.00030 -0.00010 -0.00028 0.00004 0.00009 0.00011 0.00015 0.00001 -0.00007 -0.00017 0.00013 0.00002 0.00010 -0.00012 0.00012 0.00000 -0.00008 0.00005 0.00002 0.00006 -0.00013 0.00007 0.00001 -0.00007 0.00007 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00010 -0.00005 0.00007 0.00009 0.00016 0.00079 0.00007 -0.00030 0.00002 -0.00002 -0.00018 -0.00011 -0.00015 -0.00059 -0.00129 -0.00035 -0.00105 0.00028 0.00024 0.00038 0.00004 0.00000 0.00014 0.00042 0.00031 0.00061 0.00050 0.00124 0.00077 0.00201 0.00154 -0.00075 -0.00061 -0.00064 -0.00072 -0.00058 -0.00061 -0.00072 -0.00059 -0.00062 -0.00028 0.00013 -0.00017 0.00024 -0.00066 -0.00054 -0.00057 -0.00079 -0.00066 -0.00069 -0.00022 -0.00020 0.00026 0.00028 0.00012 0.00017 -0.00032 -0.00028 -0.00016 -0.00008 -0.00018 -0.00009 0.00028 0.00026 0.00024 0.00022 0.00007 0.00012 -0.00002 0.00002 -0.00014 -0.00018 -0.00012 -0.00016 0.00018 -0.00002 0.00003 0.00001 -0.00010 -0.00012 -0.00021 -0.00005 0.00018 0.00001 0.00003 -0.00008 0.00005 -0.00008 -0.00005 -0.00001 -0.00004 -0.00002 0.00003 -0.00007 -0.00002 0.00006 0.00000 0.00003 0.00002 -0.00004 -0.00011 -0.00002 -0.00006 -0.00001 -0.00006 -0.00007 0.00000 -0.00008 -0.00002 -0.00019 0.00008 0.00020 -0.00005 0.00002 0.00004 -0.00043 0.00016 0.00016 0.00002 0.00007 0.00006 0.00001 -0.00018 0.00015 -0.00006 0.00000 0.00006 0.00002 0.00011 -0.00012 -0.00002 0.00006 -0.00029 0.00001 0.00010 0.00016 -0.00007 0.00008 -0.00014 0.00008 0.00006 0.00000 -0.00002 0.00006 -0.00004 -0.00007 0.00000 0.00007 -0.00002 -0.00005 0.00007 0.00001 -0.00011 0.00009 0.00002 -0.00005 0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00006 0.00049 0.00013 -0.00146 -0.00013 0.00001 0.00031 0.00000 0.00007 0.00002 -0.00091 -0.00051 0.00057 0.00097 0.00002 -0.00013 0.00010 -0.00152 -0.00168 -0.00145 -0.00171 -0.00130 -0.00030 0.00011 0.00102 0.00095 0.00058 0.00051 -0.00346 -0.00350 -0.00356 -0.00337 -0.00341 -0.00347 -0.00350 -0.00354 -0.00360 0.00203 0.00057 0.00160 0.00014 -0.00392 -0.00381 -0.00384 -0.00344 -0.00334 -0.00337 -0.00010 -0.00008 -0.00003 -0.00001 0.00007 0.00016 0.00001 0.00009 0.00012 0.00000 0.00011 -0.00002 -0.00008 -0.00002 -0.00016 -0.00011 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-0.00099 0.00032 0.00062 0.00226 0.00172 0.00259 0.00205 -0.00421 -0.00411 -0.00420 -0.00408 -0.00399 -0.00408 -0.00422 -0.00413 -0.00422 0.00176 0.00070 0.00143 0.00038 -0.00458 -0.00435 -0.00441 -0.00423 -0.00400 -0.00406 -0.00032 -0.00028 0.00023 0.00027 0.00019 0.00032 -0.00032 -0.00018 -0.00004 -0.00008 -0.00007 -0.00011 0.00021 0.00024 0.00008 0.00011 0.00020 -0.00007 0.00023 -0.00004 -0.00026 -0.00001 -0.00029 -0.00004 3.39234 3.37957 2.59921 2.79333 2.59690 2.83385 2.70042 2.74658 2.91297 2.08149 2.08378 2.59554 2.84011 2.70055 2.71446 2.05371 2.08267 2.08605 2.08454 2.08904 2.08031 2.08466 2.65134 2.06502 2.63557 2.07091 2.69086 2.06573 2.69390 2.06603 2.08813 2.08819 2.07461 1.57062 2.08375 2.15682 2.01431 2.10990 1.92343 2.09666 2.26286 1.98202 1.87117 1.86733 1.94189 1.92407 1.87238 1.95500 2.13311 2.19420 2.15742 2.06852 2.05604 1.96120 2.09393 2.22803 1.95918 1.89922 1.96186 1.87715 1.87745 1.88583 1.95277 1.90874 1.96215 1.87245 1.88702 1.87706 2.11824 2.10436 2.05871 2.11610 2.09309 2.07336 2.09087 2.08139 2.11068 2.09601 2.11858 2.06857 2.18331 2.01087 2.08899 1.93094 1.93257 1.82628 1.93230 1.91946 1.91967 0.01831 -3.10229 -0.01675 3.11829 -0.00046 -3.13515 1.08348 -1.06560 -3.13318 -3.08776 0.03025 -0.01630 3.10171 -1.76941 0.38284 2.38685 1.44601 -2.68492 -0.68092 0.00376 -3.09525 3.07726 -0.02175 -2.50612 0.58156 0.66106 -2.53444 -1.12179 3.08574 0.99761 3.04836 0.97271 -1.11543 0.97326 -1.10239 3.09266 0.01087 -3.12355 3.10809 -0.02633 1.09942 -3.11169 -1.02797 -1.99354 0.07853 2.16225 3.09773 0.02328 0.00969 -3.06476 -3.10789 0.07254 -0.01705 -3.11981 0.00276 -3.11568 3.07890 -0.03953 0.01181 -3.12184 3.11500 -0.01865 3.14043 -0.00836 -0.02472 3.10968 3.13621 0.00113 -0.01310 3.13500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000033 0.007949 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.506253e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 4 8 15 16 4 5 6 7 9 17 18 8 10 11 12 19 20 21 22 23 24 25 13 26 14 27 15 28 15 29 30 31 32 1.795 1.7884 1.3754 1.4782 1.3744 1.4997 1.4291 1.4534 1.5414 1.1015 1.1027 1.3735 1.5029 1.4292 1.4365 1.0868 1.1021 1.1039 1.1031 1.1055 1.1009 1.1031 1.403 1.0927 1.3947 1.0959 1.424 1.0931 1.4256 1.0933 1.105 1.105 1.0978 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 15 4 4 5 1 1 3 3 3 3 9 9 17 3 3 8 4 4 11 1 1 6 5 5 5 20 20 21 6 6 6 23 23 24 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 2 2 2 30 30 31 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 5 6 6 3 7 7 9 17 18 17 18 18 8 10 10 11 12 12 6 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 30 31 32 31 32 32 89.998 119.4001 123.608 115.4032 120.8592 110.2072 120.1166 129.6632 113.5846 107.202 106.9764 111.2634 110.2452 107.2705 112.0139 122.2323 125.7043 123.6082 118.5333 117.791 112.3659 119.9514 127.681 112.2599 108.8294 112.4209 107.5471 107.5574 108.0321 111.889 109.3618 112.4406 107.2717 108.1139 107.5422 121.3741 120.5607 117.9578 121.252 119.9222 118.7896 119.7959 119.2651 120.9254 120.0915 121.3959 118.5111 125.0937 115.2166 119.6886 110.6335 110.7302 104.6461 110.7181 109.9716 109.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 4 4 16 16 15 15 15 5 5 6 6 4 4 4 6 6 6 4 4 5 5 1 1 3 3 3 3 3 17 17 17 18 18 18 3 3 10 10 3 3 3 8 8 8 4 4 12 12 4 4 11 11 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 8 8 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 6 19 13 14 30 31 32 1 7 1 7 9 17 18 9 17 18 8 10 8 10 11 12 11 12 20 21 22 20 21 22 20 21 22 1 19 1 19 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 2 14 2 14 2 13 2 1.0121 -177.8005 -0.8798 178.6896 -0.0283 -179.6476 62.0892 -61.0516 -179.5105 -176.8298 1.836 -0.9462 177.7195 -101.3967 21.9289 136.7292 82.9354 -153.739 -38.9387 0.2894 -177.2878 176.2958 -1.2814 -143.7197 33.2221 37.7278 -145.3304 -64.0329 177.0356 57.3993 174.8922 55.9607 -63.6756 56.0058 -62.9257 177.438 0.522 -179.0066 177.9982 -1.5304 63.2546 -178.0379 -58.6459 -113.9791 4.7284 124.1204 177.5047 1.3497 0.5417 -175.6133 -178.0799 4.1377 -0.9588 -178.7412 0.1602 -178.5109 176.4121 -2.2591 0.6646 -178.8821 178.4717 -1.075 179.9216 -0.4748 -1.4297 178.1739 179.7067 0.0652 -0.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584766 0.000000 2.549601 6.550276 0.000000 1.723165 5.580643 1.365362 0.000000 4.002990 6.549770 1.494844 2.523679 0.000000 2.561286 7.861574 1.433798 2.339256 2.572061 0.000000 2.758610 4.141396 2.524519 1.441116 3.089334 3.738465 0.000000 1.715659 7.980754 2.318509 2.480740 3.734491 1.367524 3.889787 0.000000 4.769389 6.900810 2.486162 3.371002 1.519594 3.335378 3.786629 4.472026 0.000000 4.007675 9.077509 2.531139 3.716968 3.003169 1.475107 5.036446 2.548330 3.542683 0.000000 3.891114 3.688394 3.186322 2.484755 3.251674 4.504627 1.411197 4.866065 3.426271 5.633282 0.000000 3.254858 3.587150 3.640035 2.471695 4.242542 4.715882 1.420871 4.635211 5.125609 6.058638 2.444427 0.000000 5.043506 2.462918 4.529010 3.756697 4.444583 5.870927 2.435780 6.181337 4.550178 6.994122 1.387533 2.822189 0.000000 4.558730 2.311356 4.850879 3.737915 5.208328 6.025780 2.430850 5.990893 5.937079 7.333431 2.812406 1.378971 2.464320 0.000000 5.309408 1.352260 5.210002 4.236082 5.289331 6.513662 2.795468 6.652898 5.693020 7.739696 2.409058 2.416649 1.409895 1.421549 0.000000 7.629452 1.456327 7.360705 6.513745 7.169658 8.715538 5.093419 8.945649 7.250363 9.847354 4.278249 4.831717 2.893726 3.672932 2.420802 0.000000 4.326345 5.693449 2.135381 2.668377 1.119688 3.430412 2.721709 4.422493 2.184917 4.022342 2.802909 3.686361 3.779536 4.467860 4.502872 6.328995 0.000000 4.623358 7.456062 2.133927 3.341090 1.117018 2.732986 4.041962 4.025083 2.186589 2.675689 4.326983 5.048650 5.468241 6.048434 6.227666 8.103264 1.788487 0.000000 2.469518 8.968168 3.366257 3.544966 4.721627 2.192899 4.926946 1.087163 5.394086 2.919840 5.916449 5.576785 7.219729 6.933470 7.655645 9.957758 5.463394 4.884938 0.000000 4.889124 7.836867 2.771722 3.791747 2.198286 3.148984 4.485589 4.284331 1.098531 3.068149 4.239205 5.860079 5.438009 6.779281 6.597353 8.190596 3.123262 2.588941 5.058970 0.000000 5.820853 7.228803 3.445800 4.339830 2.169501 4.292028 4.577240 5.502474 1.103136 4.276704 4.048690 5.840107 4.960887 6.508050 6.127476 7.432382 2.540577 2.509000 6.408552 1.763028 0.000000 4.667394 6.204295 2.804010 3.263327 2.191532 3.803005 3.388732 4.707027 1.102962 4.307052 2.715207 4.769139 3.769552 5.442984 5.028140 6.458351 2.539959 3.119430 5.666740 1.772071 1.768561 0.000000 4.590151 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1.429180 5.021094 3.602290 5.713756 0.000000 3.157159 3.654625 3.742845 2.483984 4.429183 4.780887 1.436450 4.645280 5.392698 6.181516 2.453631 0.000000 5.207682 2.484227 4.586244 3.818783 4.471092 5.961452 2.469601 6.332365 4.792340 7.100883 1.403027 2.830334 0.000000 4.506304 2.365358 4.968619 3.773809 5.414513 6.110285 2.467220 6.030035 6.249615 7.475206 2.827349 1.394663 2.463954 0.000000 5.386687 1.375394 5.322492 4.306547 5.441979 6.622508 2.854727 6.768380 6.009368 7.886975 2.445756 2.443625 1.423974 1.425636 0.000000 7.789691 1.478169 7.475188 6.614440 7.286978 8.845260 5.178000 9.117625 7.548707 10.000075 4.324095 4.905365 2.922276 3.738897 2.464300 0.000000 4.347448 5.851371 2.107002 2.621279 1.101494 3.387248 2.705420 4.393807 2.195574 4.012044 2.585650 3.893157 3.686942 4.692408 4.616422 6.381847 0.000000 4.621393 7.585223 2.104898 3.293758 1.102655 2.670399 4.022131 3.957352 2.183555 2.653885 4.208229 5.187606 5.422190 6.206652 6.316868 8.156272 1.774910 0.000000 2.513960 9.094170 3.375935 3.594589 4.719108 2.211892 4.987863 1.086764 5.454723 2.937232 6.085719 5.558828 7.381003 6.943962 7.760988 10.133193 5.436649 4.822104 0.000000 5.163488 8.240520 2.872227 3.992583 2.208504 3.195496 4.743232 4.408560 1.102118 3.003005 4.539697 6.156169 5.786301 7.123940 6.977951 8.577241 3.121136 2.531449 5.175154 0.000000 5.962862 7.478126 3.476686 4.398245 2.166271 4.310024 4.669631 5.559641 1.103896 4.288038 4.074769 6.045707 5.067470 6.754391 6.346886 7.616861 2.494274 2.524437 6.472618 1.779565 0.000000 4.844967 6.677303 2.825433 3.401039 2.211228 3.757620 3.654146 4.732639 1.103066 4.212740 3.070035 5.081495 4.195843 5.832292 5.476957 6.919713 2.596545 3.116146 5.678575 1.779012 1.785834 0.000000 4.678035 9.399931 2.926677 4.171824 3.021157 2.172497 5.392791 3.256753 3.762891 1.105521 5.978766 6.404288 7.311789 7.655291 8.065032 10.143452 3.911598 2.302074 3.651623 3.409740 4.329473 4.640811 0.000000 4.423559 10.119769 3.459373 4.505683 4.081487 2.137211 5.916023 2.672046 4.533900 1.100867 6.634842 6.885600 8.029291 8.229982 8.747483 10.930793 5.077219 3.731857 2.612743 3.911786 5.329524 5.164041 1.776729 0.000000 4.730210 9.442851 2.904154 4.186825 2.983729 2.177453 5.413688 3.314836 2.983309 1.103116 5.766360 6.636553 7.144860 7.858797 8.092037 10.049477 4.078887 2.737831 3.735168 2.209003 3.702687 3.702099 1.788115 1.777871 0.000000 4.434093 4.620990 3.039013 2.802332 2.729673 4.381408 2.196503 5.038525 2.714216 5.323819 1.092705 3.454119 2.144757 3.918462 3.423290 4.960247 2.313246 3.794042 6.100238 3.665080 3.149362 2.060304 5.632825 6.288337 5.181524 0.000000 2.782729 4.513865 3.957138 2.698420 4.878971 4.727956 2.198842 4.340840 5.986122 6.155775 3.452763 1.095906 3.925978 2.149011 3.430385 5.857122 4.477536 5.500060 5.122115 6.635935 6.716497 5.780913 6.367827 6.726829 6.765322 4.373620 0.000000 6.157319 2.782950 5.289370 4.696480 4.940920 6.680597 3.451826 7.170027 4.982443 7.703028 2.159390 3.923146 1.093144 3.461348 2.196046 2.626152 4.161019 5.888614 8.228710 5.996017 5.073486 4.314151 7.907820 8.672986 7.610757 2.450014 5.018917 0.000000 5.122895 2.549332 5.891196 4.657533 6.408816 6.942925 3.465770 6.728198 7.314256 8.332180 3.920294 2.174629 3.444884 1.093288 2.171560 4.026808 5.680753 7.139276 7.563634 8.174007 7.819347 6.918275 8.484302 9.029689 8.793271 5.011220 2.492203 4.354708 0.000000 7.774159 2.134753 7.473049 6.627730 7.312458 8.818644 5.246390 9.083881 7.377280 9.969425 4.268642 5.145607 2.924862 4.112267 2.794765 1.104997 6.510762 8.262601 10.088728 8.353584 7.479921 6.621383 10.216751 10.883174 9.929581 4.763193 6.140599 2.433262 4.524860 0.000000 7.990321 2.135987 7.326892 6.631432 6.929771 8.738687 5.236667 9.164932 7.173079 9.780070 4.255328 5.145288 2.912405 4.113010 2.789195 1.105032 5.963677 7.725280 10.216398 8.241230 7.097792 6.643387 9.830185 10.766043 9.790103 4.771044 6.135118 2.434699 4.526503 1.818258 0.000000 8.671674 2.052043 8.497031 7.586031 8.338788 9.853981 6.136561 10.069679 8.639630 11.034887 5.378418 5.697514 3.984411 4.415214 3.319479 1.097842 7.410907 9.183578 11.065880 9.671617 8.693387 8.017374 11.159749 11.953722 11.116883 6.051164 6.564156 3.721354 4.456881 1.804151 1.804275 0.000000 1.0026883 0.2462878 0.2042687 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= 196 196 196 196 196 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 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= 8778 NPrTT= 43748 LenC2= 7839 LenP2D= 25410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1031.55547628520 -1031.47529468622 0.080181598976 -1031.62071849704 -0.145423810819 -1031.26044173189 0.360276765152 -1031.82611255491 -0.565670823025 -1031.83735800621 -0.011245451298 -1031.84793150252 -0.010573496313 -1031.84825012064 -0.000318618116 -1031.84836310903 -0.000112988394 -1031.84837370862 -0.000010599582 -1031.84832238975 0.000051318870 -1031.84832137154 0.000001018203 -1031.84832274877 -0.000001377231 -1031.84832283159 -0.000000082815 -1031.84832288558 -0.000000053990 -1031.84832288815 -0.000000002572 -1031.84832288828 -0.000000000129 -1031.84832288827 0.000000000011 -1031.84832288830 -0.000000000026 -1031.84832289 19 1.028340032525e+03 -4.772319818541e+03 1.526849245112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78977213e+00 -9.05857831e-01 1.73240511e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020325087 0.045966991 0.005572945 -0.009535598 0.002325141 -0.002739188 0.008586550 0.003056341 0.000262959 -0.005599146 -0.018295620 -0.004166830 -0.003886439 -0.002479188 -0.014366872 -0.007671512 -0.010736243 -0.000280318 0.001584158 -0.002495958 -0.002175318 0.028506371 -0.007390299 -0.001786845 -0.000898732 -0.011518512 0.010942921 0.019638721 -0.009409241 -0.001987288 0.009428120 -0.008550881 0.004429116 0.008944398 0.008521814 -0.003097155 -0.009181259 -0.004396908 0.003634972 -0.006101379 0.000737577 -0.000551709 0.005753209 0.009729044 -0.009599145 -0.014120081 0.006857211 -0.007198469 0.008388569 0.004166467 0.005327210 -0.003914054 0.005861276 0.006133419 -0.001218969 0.000219640 0.000004457 0.003398645 0.001448662 0.000350663 -0.000394274 -0.000416866 -0.002414841 0.003257265 -0.001360870 -0.000769263 -0.001464237 -0.000541685 -0.000848716 -0.004680506 0.001431864 -0.000343328 -0.001785838 -0.000071995 0.000126253 -0.005115150 0.004586644 -0.000603844 0.001108597 0.000748298 -0.000963969 -0.000869876 -0.001849200 0.002294839 -0.000439280 -0.000907986 0.000424159 -0.000223496 -0.001314442 0.007427849 0.000064481 -0.007671666 0.001049098 -0.001234173 -0.006249410 0.005912237 0.045966991 0.008343719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.86153088305 -1031.86154975710 -0.000018874058 -1031.86154958558 0.000000171522 -1031.86154986972 -0.000000284138 -1031.86154989103 -0.000000021312 -1031.86154989464 -0.000000003603 -1031.86154989476 -0.000000000128 -1031.86154989480 -0.000000000039 -1031.86154989484 -0.000000000040 -1031.86154989 9 1.027661670840e+03 -4.736970541253e+03 1.509648398906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285692 -18.920679 -14.237190 -10.146697 -10.115131 -10.103187 -10.091822 -10.083326 -10.069072 -10.056918 -10.054893 -10.048795 -10.041963 -10.041035 -10.034720 -10.028985 -7.887086 -5.908926 -5.903980 -5.898714 -1.099165 -1.083897 -0.929845 -0.920763 -0.880283 -0.837063 -0.827707 -0.819156 -0.777725 -0.755534 -0.735959 -0.717471 -0.697759 -0.672808 -0.646106 -0.623788 -0.596153 -0.579992 -0.570841 -0.561488 -0.547695 -0.541125 -0.531879 -0.527784 -0.521768 -0.512190 -0.509170 -0.498308 -0.490092 -0.485472 -0.479629 -0.471323 -0.467760 -0.465106 -0.453020 -0.445445 -0.420549 -0.411527 -0.398941 -0.376707 -0.365094 -0.325246 -0.236801 -0.176228 -0.170400 -0.160121 -0.143992 -0.101241 -0.070543 -0.059746 -0.055602 -0.043722 -0.029888 -0.025961 -0.015791 -0.012431 -0.008158 -0.005137 0.006615 0.018318 0.020839 0.027335 0.031646 0.037623 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22722 0.97930 1.00561 1.11304 0.86749 1.79161 1.79665 1.80577 0.21093 0.21000 0.20904 0.62366 0.69121 0.80034 0.29791 0.44123 0.78698 1.13234 0.85933 0.94938 0.89736 1.00798 1.18475 1.23469 0.18878 0.35881 0.41560 1.15929 0.83092 0.83416 0.73188 0.97941 0.99106 1.08455 0.07743 0.10156 0.38467 1.17444 0.81393 0.75421 0.65885 0.93010 0.81565 0.79774 -0.02337 0.05177 0.27360 1.17432 0.81421 0.73744 0.66560 0.98498 0.71501 0.93379 0.19318 0.04800 0.11322 1.17444 0.81416 0.77317 0.21193 0.81498 0.91897 0.81589 -0.18973 -0.12326 0.18769 1.17425 0.81398 0.74365 0.43154 0.86280 0.90610 0.86803 -0.20520 -0.07457 0.01756 1.17435 0.81414 0.74876 0.72607 0.87878 0.91490 0.83328 0.20875 0.10150 0.27371 1.17421 0.81440 0.72562 0.69436 0.94028 0.91830 0.86156 0.20999 0.18952 0.11431 1.17414 0.81433 0.72205 0.74174 0.88575 0.92005 0.94633 0.16569 0.19308 0.19823 1.17439 0.81392 0.75455 0.56254 0.93034 0.86586 0.81018 0.06392 0.14316 0.17056 1.17440 0.81399 0.75483 0.56979 0.92996 0.86676 0.80748 0.06673 0.15171 0.18212 1.17431 0.81408 0.74672 0.55191 0.91723 0.88484 0.83686 0.05592 0.17201 0.21717 1.17435 0.81407 0.75316 0.56314 0.92796 0.87840 0.81909 0.06646 0.15360 0.18944 1.17451 0.81399 0.78401 0.31359 0.78055 0.90674 0.83041 -0.03480 -0.00649 0.09374 1.17436 0.81429 0.75141 0.70105 0.89089 0.82941 0.91328 0.18099 0.12155 0.15400 0.51083 0.21570 0.51197 0.23120 0.50017 0.18490 0.51002 0.25322 0.50475 0.23485 0.51031 0.25953 0.50333 0.23878 0.50452 0.22549 0.50554 0.23992 0.51726 0.24099 0.51162 0.23563 0.51174 0.22181 0.50660 0.21086 0.50981 0.25083 0.51005 0.25216 0.50945 0.21645 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.400873 -0.229020 -0.174934 -0.246912 -0.379745 0.601754 0.461862 -0.674226 -0.642550 -0.761389 -0.289422 -0.317789 -0.371065 -0.339669 0.343747 -0.531232 0.273477 0.256829 0.314935 0.236762 0.260404 0.230162 0.257886 0.269992 0.254543 0.241744 0.252749 0.266444 0.282546 0.239356 0.237789 0.274098 1.00000 1.52700176e+00 -1.02233225e+00 1.00190863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8813 -2.5985 0.2547 4.6777 -33.3575 -81.4410 -99.2783 4.7156 -7.5006 -5.7034 38.0014 -10.0820 -27.9194 4.7156 -7.5006 -5.7034 -43.6893 -38.3948 14.8468 11.9875 -47.8368 21.1986 -18.7181 -16.1663 -1.0008 10.2185 -3552.9047 -1166.9425 -295.9057 263.9490 -132.9062 26.9192 98.8466 60.2242 125.7776 -934.6912 -913.3964 -246.1289 8.9089 32.2486 -11.8794 0 -1031.8615499 5.807E-9 5.088E-5 28.25313,-7.4957556,-20.7573744,3.5059492,-5.5765128,-4.2403255 C01 [X(C13H16N1O1S1)] 1.3194837 -1.2082271 0.175636 @ -0.000031468 0.000069248 0.000073088 -0.000071866 0.000008062 -0.000018451 0.000090629 0.000098106 -0.000034779 0.000015272 -0.000177773 0.000005061 -0.000073087 0.000042833 -0.000076185 -0.000171724 0.000101779 0.000094223 -0.000098256 0.000012292 -0.000065146 0.000078362 -0.000122517 -0.000050045 0.000066081 -0.000026266 0.000083953 0.000047087 -0.000046775 -0.000021635 0.000020457 0.000050611 -0.000020206 0.000049794 0.000005235 0.000004780 -0.000028178 0.000035926 -0.000021596 -0.000071522 -0.000067699 0.000050724 0.000154764 -0.000036113 0.000016307 0.000037197 -0.000026050 0.000018559 -0.000034708 -0.000026453 0.000015034 0.000032031 0.000000502 -0.000018951 -0.000004386 0.000010048 0.000005183 -0.000011036 -0.000010457 -0.000021848 -0.000004312 0.000012618 -0.000015289 -0.000009263 0.000034503 -0.000018763 -0.000042382 0.000004210 0.000025355 -0.000005007 0.000006580 -0.000012156 -0.000000520 0.000006682 0.000031083 0.000018303 -0.000014459 0.000017245 -0.000002375 -0.000016369 0.000013384 0.000020462 0.000006338 -0.000009731 0.000020101 0.000013407 -0.000007013 0.000001416 -0.000004509 -0.000033894 0.000003898 0.000031314 0.000010294 0.000004236 0.000025144 -0.000018588 218.21019999999993 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209196 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 1 1 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6961.inp" -scrdir="/scratch/" chk=000209196-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209196 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000067 0.094948 0.020082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.7989355330 200 460 200 62 62 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 0 218.21019999999993 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.678419 0.000000 2.610548 6.690515 0.000000 1.794961 5.676434 1.374357 0.000000 4.071426 6.735569 1.499697 2.533700 0.000000 2.637082 7.995936 1.429132 2.369905 2.547588 0.000000 2.819957 4.226607 2.559498 1.453381 3.135039 3.781862 0.000000 1.788368 8.118772 2.323900 2.533757 3.729903 1.373518 3.955174 0.000000 4.955492 7.242208 2.544533 3.496066 1.541368 3.345688 3.974104 4.537655 0.000000 4.104920 9.251847 2.567541 3.776838 3.000132 1.502904 5.110020 2.560214 3.510028 0.000000 4.086404 3.737425 3.207625 2.540533 3.199839 4.578962 1.429180 5.021095 3.602291 5.713756 0.000000 3.157160 3.654626 3.742845 2.483984 4.429183 4.780887 1.436450 4.645280 5.392698 6.181516 2.453631 0.000000 5.207682 2.484227 4.586244 3.818782 4.471091 5.961452 2.469601 6.332365 4.792340 7.100882 1.403027 2.830334 0.000000 4.506304 2.365359 4.968619 3.773809 5.414513 6.110285 2.467219 6.030035 6.249615 7.475205 2.827349 1.394662 2.463955 0.000000 5.386687 1.375395 5.322492 4.306547 5.441978 6.622507 2.854726 6.768380 6.009368 7.886975 2.445756 2.443624 1.423974 1.425636 0.000000 7.789692 1.478170 7.475188 6.614440 7.286978 8.845261 5.178001 9.117625 7.548708 10.000075 4.324095 4.905365 2.922277 3.738899 2.464301 0.000000 4.347448 5.851371 2.107003 2.621279 1.101495 3.387248 2.705420 4.393807 2.195574 4.012044 2.585650 3.893157 3.686941 4.692408 4.616422 6.381848 0.000000 4.621393 7.585223 2.104899 3.293758 1.102655 2.670400 4.022131 3.957352 2.183555 2.653885 4.208229 5.187605 5.422189 6.206652 6.316867 8.156272 1.774910 0.000000 2.513960 9.094170 3.375935 3.594589 4.719107 2.211893 4.987863 1.086764 5.454723 2.937232 6.085719 5.558827 7.381003 6.943961 7.760988 10.133193 5.436649 4.822104 0.000000 5.163488 8.240520 2.872227 3.992583 2.208505 3.195496 4.743232 4.408560 1.102117 3.003006 4.539697 6.156168 5.786301 7.123940 6.977950 8.577241 3.121137 2.531450 5.175154 0.000000 5.962862 7.478126 3.476686 4.398245 2.166271 4.310024 4.669632 5.559641 1.103897 4.288038 4.074770 6.045707 5.067470 6.754392 6.346886 7.616862 2.494274 2.524437 6.472619 1.779565 0.000000 4.844966 6.677303 2.825432 3.401038 2.211227 3.757620 3.654145 4.732638 1.103066 4.212740 3.070035 5.081494 4.195842 5.832291 5.476956 6.919712 2.596545 3.116146 5.678575 1.779012 1.785834 0.000000 4.678035 9.399931 2.926676 4.171824 3.021157 2.172497 5.392791 3.256753 3.762891 1.105521 5.978767 6.404287 7.311789 7.655291 8.065031 10.143452 3.911598 2.302074 3.651624 3.409740 4.329472 4.640811 0.000000 4.423558 10.119769 3.459373 4.505683 4.081487 2.137211 5.916022 2.672045 4.533900 1.100867 6.634843 6.885599 8.029291 8.229981 8.747482 10.930793 5.077219 3.731858 2.612743 3.911787 5.329524 5.164041 1.776729 0.000000 4.730210 9.442852 2.904154 4.186825 2.983729 2.177453 5.413688 3.314836 2.983309 1.103117 5.766360 6.636553 7.144859 7.858796 8.092036 10.049477 4.078887 2.737831 3.735168 2.209003 3.702687 3.702099 1.788115 1.777872 0.000000 4.434094 4.620990 3.039014 2.802332 2.729673 4.381409 2.196504 5.038525 2.714216 5.323819 1.092706 3.454120 2.144757 3.918462 3.423289 4.960247 2.313246 3.794042 6.100239 3.665080 3.149363 2.060304 5.632826 6.288337 5.181525 0.000000 2.782729 4.513865 3.957139 2.698420 4.878971 4.727957 2.198842 4.340841 5.986123 6.155775 3.452763 1.095906 3.925978 2.149010 3.430385 5.857122 4.477536 5.500060 5.122115 6.635935 6.716498 5.780913 6.367827 6.726829 6.765322 4.373620 0.000000 6.157319 2.782949 5.289371 4.696480 4.940921 6.680597 3.451826 7.170027 4.982444 7.703028 2.159390 3.923146 1.093144 3.461348 2.196045 2.626151 4.161020 5.888614 8.228710 5.996017 5.073486 4.314151 7.907820 8.672986 7.610757 2.450014 5.018917 0.000000 5.122895 2.549333 5.891196 4.657533 6.408815 6.942924 3.465770 6.728198 7.314256 8.332179 3.920294 2.174629 3.444884 1.093288 2.171560 4.026809 5.680752 7.139276 7.563633 8.174007 7.819347 6.918274 8.484302 9.029688 8.793271 5.011220 2.492202 4.354708 0.000000 7.774159 2.134753 7.473050 6.627730 7.312458 8.818644 5.246390 9.083881 7.377280 9.969425 4.268642 5.145607 2.924862 4.112268 2.794765 1.104997 6.510762 8.262601 10.088727 8.353583 7.479921 6.621383 10.216751 10.883174 9.929581 4.763193 6.140598 2.433262 4.524860 0.000000 7.990321 2.135987 7.326893 6.631432 6.929771 8.738687 5.236667 9.164932 7.173079 9.780069 4.255328 5.145288 2.912405 4.113010 2.789196 1.105032 5.963677 7.725279 10.216397 8.241230 7.097792 6.643386 9.830184 10.766043 9.790103 4.771043 6.135118 2.434698 4.526504 1.818259 0.000000 8.671674 2.052043 8.497031 7.586031 8.338788 9.853981 6.136561 10.069679 8.639630 11.034887 5.378418 5.697515 3.984411 4.415214 3.319479 1.097842 7.410907 9.183577 11.065880 9.671617 8.693388 8.017374 11.159749 11.953722 11.116883 6.051163 6.564155 3.721354 4.456881 1.804151 1.804275 0.000000 C13H16NOS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:9,10,16,5,11,12,13,14,8,6,7,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32SONC3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s1s6;s5;s6;s7;s7;s11;s12;s2s13s14;s2;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0026884 0.2462878 0.2042687 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= 8778 NPrTT= 43748 LenC2= 7839 LenP2D= 25410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1031.57205434621 -1031.46779954856 0.104254797648 -1031.62213370063 -0.154334152071 -1031.21975720214 0.402376498498 -1031.83992682734 -0.620169625203 -1031.84812015150 -0.008193324162 -1031.86094054918 -0.012820397681 -1031.86128058113 -0.000340031947 -1031.86140650530 -0.000125924176 -1031.86141802037 -0.000011515065 -1031.86152650419 -0.000108483819 -1031.86152616753 0.000000336657 -1031.86152676912 -0.000000601589 -1031.86152690077 -0.000000131646 -1031.86152695166 -0.000000050891 -1031.86152695418 -0.000000002519 -1031.86152695441 -0.000000000235 -1031.86152695444 -0.000000000030 -1031.86152695446 -0.000000000024 -1031.86152695 19 1.027661724307e+03 -4.736970596054e+03 1.509648409259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 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= 8.64D-15 1.01D-09 XBig12= 1.22D+03 3.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 2.91D+02 3.49D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 1.34D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 5.27D-04 2.92D-03. 58 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 7.20D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 4.80D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 1.06D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.945 -11.092 164.509 -1.583 -1.770 88.672 639.978 -39.757 339.067 -14.220 0.171 148.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.100S 2017-11-12T14:21:50.000+01:00 -88.28570 -18.92068 -14.23718 -10.14670 -10.11513 -10.10318 -10.09181 -10.08333 -10.06907 -10.05692 -10.05490 -10.04880 -10.04196 -10.04104 -10.03473 -10.02898 -7.88709 -5.90893 -5.90398 -5.89872 -1.09917 -1.08389 -0.92985 -0.92077 -0.88028 -0.83706 -0.82771 -0.81916 -0.77773 -0.75553 -0.73596 -0.71747 -0.69776 -0.67281 -0.64611 -0.62379 -0.59615 -0.57999 -0.57084 -0.56148 -0.54770 -0.54112 -0.53188 -0.52778 -0.52177 -0.51219 -0.50917 -0.49831 -0.49009 -0.48547 -0.47963 -0.47132 -0.46776 -0.46511 -0.45302 -0.44545 -0.42055 -0.41153 -0.39894 -0.37671 -0.36509 -0.32524 -0.23680 -0.17623 -0.17040 -0.16012 -0.14399 -0.10124 -0.07053 -0.05975 -0.05559 -0.04373 -0.02989 -0.02596 -0.01579 -0.01242 -0.00816 -0.00513 0.00662 0.01832 0.02083 0.02734 0.03163 0.03762 0.03933 0.04325 0.05507 0.06912 0.07135 0.07671 0.08996 0.09400 0.09767 0.10740 0.11273 0.12121 0.12724 0.13191 0.14429 0.15100 0.15519 0.16770 0.17526 0.18142 0.18800 0.19339 0.19700 0.20552 0.20883 0.21456 0.21761 0.22666 0.23925 0.25058 0.25245 0.25537 0.26411 0.27057 0.28204 0.28541 0.29084 0.30193 0.30759 0.31169 0.31784 0.32988 0.34079 0.34476 0.37236 0.38220 0.39646 0.41013 0.42109 0.44998 0.47984 0.49077 0.49877 0.51859 0.52285 0.54312 0.54630 0.55707 0.58274 0.63384 0.66853 0.67495 0.68618 0.69339 0.72803 0.75266 0.76212 0.79704 0.80740 0.83535 0.83793 0.85446 0.87202 0.88348 0.90749 0.92167 0.93881 0.95578 0.96271 0.96776 0.97837 0.98262 0.99172 1.01464 1.04284 1.05887 1.07216 1.09302 1.12070 1.13260 1.18176 1.21749 1.27432 1.33587 1.37194 1.65867 4.93494 4.97079 5.08348 7.28714 22.15207 22.22351 22.36124 22.38045 22.40461 22.43375 22.44846 22.46950 22.48757 22.51508 22.54631 22.58543 22.64938 31.32844 41.43064 191.54670 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.400856 -0.229091 -0.174968 -0.246900 -0.379561 0.601715 0.461845 -0.674197 -0.642668 -0.761385 -0.289427 -0.317832 -0.371306 -0.339551 0.344118 -0.531218 0.273438 0.256781 0.314930 0.236769 0.260421 0.230176 0.257869 0.269981 0.254549 0.241764 0.252765 0.266409 0.282513 0.239336 0.237766 0.274100 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C C C C C C 0.400856 -0.229091 -0.174968 -0.246900 0.150658 0.601715 0.461845 -0.359267 0.084698 0.021015 -0.047664 -0.065067 -0.104896 -0.057038 0.344118 0.219984 1.00000 1.33326709e+00 1.20316298e+00 7.79564459e-02 3.12944720e+02 -1.10923765e+01 1.64509139e+02 -1.58326857e+00 -1.77048306e+00 8.86720592e+01 -7.9457 -4.5646 0.0014 0.0018 0.0026 3.2987 42.5324 52.8139 66.0137 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 42.4576 52.7952 65.9903 104.4586 128.6447 138.8884 157.8058 179.0173 189.0418 202.5501 216.4170 245.1558 256.3772 291.5271 320.6595 360.3055 398.7841 411.9890 426.2048 466.7112 511.4068 532.2979 553.5273 562.1648 598.2218 627.8640 663.1873 728.6012 757.7227 773.0702 781.1553 804.4157 816.1896 827.7076 848.0364 917.2436 953.3814 964.5640 975.7136 981.1136 997.5358 1007.1222 1046.9906 1070.2130 1086.0054 1108.7706 1128.0838 1147.0364 1158.2462 1176.0547 1191.9617 1237.8606 1273.5357 1279.9438 1313.7585 1319.8432 1352.3764 1367.1779 1402.3695 1417.1664 1427.0882 1442.6605 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