Gaussian 09 GINC-KIMIK2032 CBGUSER 000272728 EM64L-G09RevD.01 14-Mar-2018 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 160.14939999999996 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8409.inp" -scrdir="/scratch/" chk=000272728.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 000272728 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 4 5 8 24 9 25 6 8 12 7 9 13 7 14 15 16 17 10 18 11 19 11 20 21 22 23 1.8202 1.8198 1.4449 0.9732 1.429 0.9875 1.5321 1.537 1.1148 1.5262 1.5376 1.1159 1.544 1.1068 1.1084 1.1091 1.1064 1.5338 1.1164 1.5391 1.12 1.5271 1.1127 1.1114 1.1063 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 9 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 14 5 5 5 6 6 16 2 2 2 4 4 10 3 3 3 5 5 11 8 8 8 11 11 20 9 9 9 10 10 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 5 24 25 6 8 12 8 12 12 7 9 13 9 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 10 18 10 18 18 5 11 19 11 19 19 11 20 21 20 21 21 10 22 23 22 23 23 94.0526 111.3935 110.9929 104.9042 110.7503 107.2637 113.2934 111.0418 109.3601 104.6856 109.4004 107.6554 114.3801 111.8204 108.6306 111.7276 110.8459 109.5275 109.9837 109.1405 105.4087 111.15 109.5436 110.9585 109.2918 110.3348 105.3903 109.1952 102.3541 107.3492 116.86 109.7926 110.673 108.6212 110.7523 101.5615 116.1634 109.3361 109.4038 114.1177 109.6788 107.6932 111.1341 109.8242 103.8371 115.1436 109.5584 107.1799 110.5651 108.2756 105.6228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 24 24 24 25 25 25 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 4 4 4 18 18 18 3 3 3 5 5 5 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 8 12 7 9 13 4 10 18 5 11 19 7 14 15 7 14 15 7 14 15 2 10 18 2 10 18 2 10 18 6 16 17 6 16 17 6 16 17 3 11 19 3 11 19 3 11 19 5 16 17 5 16 17 5 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 31.9232 -90.6537 150.0737 -33.9423 89.0626 -153.0636 -58.7783 176.7497 60.195 -69.7821 58.9182 175.0314 -20.8315 -143.8837 100.222 100.0827 -22.9695 -138.8638 -136.39 100.5578 -15.3366 -87.255 28.2292 155.3023 155.1921 -89.3237 37.7494 30.7469 146.2312 -86.6957 26.0927 -94.7863 149.2668 -93.6283 145.4926 29.5458 142.3666 21.4875 -94.4593 60.8925 -64.7072 170.9139 177.9375 52.3379 -72.0411 -56.3692 178.0311 53.6522 -3.484 117.543 -127.0152 120.0568 -118.9162 -3.4744 -124.7619 -3.735 111.7069 177.3809 51.9552 -60.4217 58.1579 -67.2679 -179.6447 -68.4824 166.0919 53.715 -60.1492 174.5022 60.3616 64.3637 -60.9849 -175.1255 -171.2922 63.3592 -50.7814 -89.7537 35.0715 150.337 34.8999 159.7252 -85.0093 149.225 -85.9498 29.3157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4707 LenP2D= 16422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.71D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00367 0.00651 0.00881 0.01095 0.01195 0.01856 0.02154 0.03038 0.03649 0.03817 0.04054 0.04218 0.04313 0.04546 0.04634 0.04911 0.05009 0.05213 0.05346 0.05716 0.05937 0.06786 0.07172 0.07699 0.07792 0.07928 0.08126 0.08547 0.08785 0.08877 0.09224 0.09324 0.10273 0.10826 0.13289 0.15696 0.16128 0.16420 0.17066 0.17868 0.18829 0.19773 0.22187 0.22998 0.26618 0.27107 0.27654 0.27975 0.28662 0.29191 0.29386 0.30495 0.31684 0.31971 0.32017 0.32278 0.32403 0.32457 0.32638 0.32713 0.32771 0.32946 0.32993 0.33040 0.39710 0.41008 0.49860 0.52605 RFO step: Lambda=-8.52739398D-07. 1 2 3 0.00147444 0.00000471 0.00000000 0.00002950 0.00002916 0.00002916 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 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 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 3.59856 3.60596 2.78994 1.87347 2.77865 1.88522 2.95076 2.93323 2.08958 2.91249 2.92386 2.08632 2.95137 2.09047 2.08645 2.08579 2.09325 2.90956 2.10934 2.93608 2.09383 2.92599 2.08921 2.08927 2.09450 2.09037 1.55979 1.90814 1.86541 1.85920 1.97373 1.83056 1.98337 1.92181 1.88910 1.82254 1.94524 1.83729 2.01253 1.95591 1.88281 1.94277 1.90591 1.91308 1.93467 1.90529 1.86026 1.92109 1.89299 1.92371 1.91061 1.94180 1.87237 1.94150 1.81207 1.90621 2.03735 1.85223 1.91284 1.91441 1.93620 1.80819 2.04240 1.86772 1.87840 2.05201 1.86924 1.86186 1.91676 1.90675 1.84589 2.02715 1.91369 1.83906 1.94267 1.87774 1.85209 0.56273 -1.62816 2.60025 -0.69615 1.48769 -2.75885 -1.03773 3.04034 1.00101 -0.88573 1.39730 -2.87492 -0.28311 -2.42480 1.82647 1.90192 -0.23977 -2.27168 -2.25884 1.88266 -0.14925 -1.34928 0.72535 2.86247 2.81148 -1.39707 0.74005 0.67094 2.74557 -1.40049 0.64688 -1.44299 2.79516 -1.49364 2.69968 0.65464 2.62665 0.53679 -1.50825 1.03353 -1.19143 2.98407 3.10715 0.88219 -1.22549 -0.97521 3.08302 0.97533 -0.24053 1.83860 -2.37818 1.88453 -2.31952 -0.25312 -2.35468 -0.27555 1.79086 2.94478 0.77854 -1.19162 0.80158 -1.36466 2.94836 -1.30371 2.81323 0.84307 -1.05634 3.00621 1.01971 1.15799 -1.06265 -3.04915 -3.02314 1.03941 -0.94709 -1.47591 0.73027 2.75244 0.66629 2.87247 -1.38855 2.68348 -1.39353 0.62864 0.00012 0.00011 -0.00003 0.00007 0.00010 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00024 0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00004 -0.00017 0.00002 -0.00006 0.00004 0.00001 0.00003 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00006 -0.00002 0.00005 -0.00012 0.00000 0.00008 0.00007 0.00001 -0.00003 0.00002 -0.00011 0.00003 0.00007 -0.00004 0.00004 0.00008 -0.00006 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00007 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00008 0.00007 0.00007 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00004 -0.00004 -0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00029 -0.00055 -0.00007 0.00019 -0.00016 -0.00025 0.00023 0.00079 0.00006 0.00055 -0.00007 0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00022 -0.00013 -0.00017 -0.00018 -0.00005 0.00022 -0.00003 0.00004 -0.00002 0.00000 -0.00082 0.00016 -0.00026 0.00055 0.00013 0.00006 -0.00014 -0.00035 0.00036 0.00027 0.00012 -0.00024 0.00016 -0.00059 -0.00020 -0.00003 -0.00032 0.00019 -0.00016 0.00052 -0.00004 -0.00003 -0.00046 -0.00005 0.00016 0.00042 0.00016 -0.00018 0.00033 -0.00041 0.00000 0.00016 -0.00057 0.00081 0.00045 -0.00044 0.00026 -0.00041 -0.00070 -0.00062 0.00007 0.00093 -0.00007 0.00047 0.00051 -0.00076 0.00019 -0.00028 0.00015 0.00024 0.00114 0.00088 0.00094 0.00044 0.00054 0.00004 0.00063 0.00116 0.00092 -0.00726 -0.00767 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-0.00009 0.00076 0.00033 0.00001 0.00086 0.00043 0.00022 0.00107 0.00064 0.00099 0.00042 0.00159 0.00106 0.00049 0.00166 0.00192 0.00135 0.00252 0.00203 0.00211 0.00168 0.00159 0.00167 0.00124 0.00242 0.00250 0.00207 0.00064 0.00114 0.00124 -0.00093 -0.00044 -0.00033 -0.00019 0.00031 0.00042 -0.00035 -0.00111 -0.00084 -0.00161 -0.00238 -0.00211 -0.00028 -0.00104 -0.00077 3.59891 3.60614 2.78996 1.87370 2.77880 1.88508 2.95109 2.93366 2.08968 2.91278 2.92331 2.08637 2.95133 2.09043 2.08639 2.08566 2.09317 2.90960 2.10916 2.93560 2.09379 2.92585 2.08933 2.08926 2.09456 2.09035 1.55979 1.90780 1.86523 1.85906 1.97410 1.83065 1.98336 1.92152 1.88908 1.82269 1.94498 1.83739 2.01269 1.95628 1.88232 1.94286 1.90585 1.91228 1.93478 1.90530 1.86091 1.92119 1.89245 1.92313 1.91064 1.94191 1.87325 1.94186 1.81246 1.90627 2.03684 1.85171 1.91312 1.91313 1.93637 1.80884 2.04251 1.86827 1.87835 2.05163 1.86792 1.86217 1.91773 1.90650 1.84667 2.02804 1.91281 1.83895 1.94235 1.87787 1.85240 0.56302 -1.62801 2.60018 -0.69594 1.48804 -2.75916 -1.03616 3.04207 1.00219 -0.89396 1.38830 -2.88354 -0.28387 -2.42573 1.82526 1.90152 -0.24033 -2.27253 -2.25949 1.88185 -0.15036 -1.35159 0.72347 2.86021 2.80908 -1.39905 0.73769 0.66893 2.74399 -1.40246 0.64618 -1.44346 2.79428 -1.49420 2.69934 0.65389 2.62632 0.53668 -1.50877 1.03343 -1.19067 2.98440 3.10716 0.88306 -1.22506 -0.97499 3.08409 0.97598 -0.23954 1.83902 -2.37659 1.88559 -2.31903 -0.25146 -2.35276 -0.27420 1.79337 2.94681 0.78065 -1.18994 0.80317 -1.36299 2.94960 -1.30130 2.81573 0.84514 -1.05570 3.00735 1.02096 1.15705 -1.06309 -3.04948 -3.02333 1.03972 -0.94667 -1.47626 0.72916 2.75159 0.66468 2.87009 -1.39065 2.68320 -1.39457 0.62787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000043 0.005787 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.617695e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 4 5 8 24 9 25 6 8 12 7 9 13 7 14 15 16 17 10 18 11 19 11 20 21 22 23 1.9043 1.9082 1.4764 0.9914 1.4704 0.9976 1.5615 1.5522 1.1058 1.5412 1.5472 1.104 1.5618 1.1062 1.1041 1.1038 1.1077 1.5397 1.1162 1.5537 1.108 1.5484 1.1056 1.1056 1.1084 1.1062 -DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 8 9 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 7 7 14 5 5 5 6 6 16 2 2 2 4 4 10 3 3 3 5 5 11 8 8 8 11 11 20 9 9 9 10 10 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 5 24 25 6 8 12 8 12 12 7 9 13 9 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 10 18 10 18 18 5 11 19 11 19 19 11 20 21 20 21 21 10 22 23 22 23 23 89.3693 109.3285 106.8798 106.5244 113.0867 104.8836 113.6385 110.1114 108.2377 104.4241 111.4542 105.2692 115.3096 112.0654 107.8769 111.3127 109.2004 109.6112 110.8482 109.1648 106.5852 110.0701 108.4601 110.2207 109.4697 111.2572 107.279 111.2398 103.8242 109.218 116.7317 106.1252 109.5974 109.6878 110.9362 103.6017 117.021 107.0125 107.6241 117.5715 107.0995 106.6768 109.8225 109.249 105.7615 116.1473 109.6463 105.3706 111.3065 107.5868 106.1172 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 5 5 5 4 4 4 24 24 24 25 25 25 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 4 4 4 18 18 18 3 3 3 5 5 5 19 19 19 8 8 8 20 20 20 21 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 4 4 4 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 8 12 7 9 13 4 10 18 5 11 19 7 14 15 7 14 15 7 14 15 2 10 18 2 10 18 2 10 18 6 16 17 6 16 17 6 16 17 3 11 19 3 11 19 3 11 19 5 16 17 5 16 17 5 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 32.242 -93.2868 148.9831 -39.8867 85.2385 -158.0705 -59.4574 174.1986 57.3537 -50.7488 80.0592 -164.7206 -16.221 -138.9308 104.6491 108.972 -13.7378 -130.1579 -129.4218 107.8684 -8.5517 -77.3079 41.5597 164.0077 161.0861 -80.0463 42.4017 38.4422 157.3097 -80.2423 37.0632 -82.6772 160.1509 -85.5793 154.6802 37.5083 150.4962 30.7558 -86.4161 59.2168 -68.2641 170.9745 178.0268 50.5459 -70.2155 -55.8752 176.644 55.8825 -13.7816 105.3439 -136.2598 107.9758 -132.8987 -14.5024 -134.9132 -15.7877 102.6086 168.7235 44.6071 -68.2748 45.9271 -78.1893 168.9288 -74.6973 161.1864 48.3044 -60.5238 172.2433 58.4253 66.3478 -60.8851 -174.7031 -173.2133 59.5538 -54.2642 -84.5633 41.8414 157.7031 38.1757 164.5804 -79.5579 153.7521 -79.8432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 160.14939999999996 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405311 0.000000 3.044713 4.908432 0.000000 1.820194 2.431130 4.151310 0.000000 1.819850 4.535512 2.410277 2.663300 0.000000 2.663627 3.765859 4.569259 1.532084 2.532596 0.000000 2.655104 4.777715 3.796567 2.546134 1.526247 1.544038 0.000000 2.767287 1.444880 4.115567 1.537005 3.411384 2.563599 3.480140 0.000000 2.744962 4.559858 1.429042 3.370663 1.537555 3.417296 2.575049 3.430446 0.000000 2.988381 2.321330 3.019449 2.616341 3.221510 3.442258 3.760750 1.533813 2.588094 0.000000 3.284014 3.735137 2.443265 3.153043 2.611454 3.336245 3.097569 2.568847 1.539077 1.527143 0.000000 2.400035 2.484634 5.104022 1.114770 3.602076 2.194641 3.401558 2.177407 4.442379 3.482643 4.229365 0.000000 2.406012 5.514556 2.624891 3.619341 1.115893 3.427872 2.200170 4.482564 2.169226 4.221758 3.544669 4.428384 0.000000 3.582564 3.884217 5.047238 2.186095 3.272103 1.106759 2.185635 2.606480 3.777994 3.486412 3.304057 2.820959 4.238926 0.000000 3.233869 4.396431 5.507236 2.170526 3.296210 1.108430 2.176004 3.407022 4.407803 4.468695 4.442201 2.319595 3.985766 1.762226 0.000000 3.171976 5.639089 4.530498 3.261555 2.166082 2.178428 1.109052 4.431429 3.446246 4.816064 4.175872 3.886489 2.344366 2.910083 2.274909 0.000000 3.601939 5.329012 4.032679 3.332927 2.182136 2.189890 1.106443 3.921061 2.654782 4.003071 3.000321 4.260678 2.787075 2.307632 2.868741 1.762255 0.000000 3.715241 2.072719 4.905240 2.184248 4.056339 2.664766 3.754305 1.116440 4.012754 2.192738 2.911760 2.702167 5.165483 2.243524 3.444052 4.708617 3.968038 0.000000 3.736420 5.606471 1.984500 4.321819 2.181513 4.055834 2.930372 4.401152 1.120044 3.531040 2.183725 5.407070 2.457675 4.297983 4.995963 3.653652 2.648911 4.821556 0.000000 2.715394 2.486976 2.604793 2.939866 3.285224 4.014524 4.190453 2.177154 2.704522 1.112664 2.189860 3.682266 4.112445 4.306120 4.968444 5.148908 4.604768 3.100874 3.736538 0.000000 4.063228 2.528507 3.781374 3.533997 4.296457 4.341289 4.759214 2.150310 3.475698 1.111359 2.172199 4.273915 5.284433 4.176731 5.350832 5.840319 4.865302 2.456946 4.280091 1.750606 0.000000 3.730838 4.018618 3.388508 3.159784 2.879278 2.905788 2.783784 2.668975 2.175486 2.177861 1.106324 4.220332 3.864670 2.573295 3.983469 3.866002 2.421845 2.612294 2.533894 3.087879 2.696168 0.000000 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-0.49058 0.15110 -0.35522 0.23592 0.03000 -0.41824 -0.04066 0.18005 -0.22290 -0.20232 -0.00872 0.07561 -0.28111 -0.19020 0.25537 -0.43607 0.44831 1.03558 -0.86419 0.91120 -0.29077 -0.78819 0.38526 -0.55965 1.13913 0.04849 0.20961 -0.36459 -0.92636 -0.05686 -0.18611 -1.26977 -0.08214 0.22971 -0.14467 0.07367 -0.06966 -0.08799 0.16021 -0.29552 -0.11124 0.09691 0.13091 -0.09607 -0.07247 -0.00183 0.00183 -0.01723 -0.01100 -0.03274 -0.03457 0.01106 0.04598 -0.02145 -0.02754 -0.01529 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74102 1.22738 0.97745 1.00770 1.06645 0.86476 1.78878 1.81139 1.79739 0.21247 0.20900 0.21155 0.57725 0.86482 0.68120 0.26495 0.91148 0.54764 1.13230 0.85949 0.94225 0.91163 1.02323 1.17854 1.25859 0.24602 0.41806 0.46116 1.13228 0.85952 0.94168 0.89521 1.14528 1.21731 1.10259 0.37481 0.44008 0.31220 1.17436 0.81400 0.71404 0.74097 0.89082 0.89036 0.84203 0.20270 0.14206 0.11720 1.17436 0.81400 0.71606 0.72125 0.87626 0.89145 0.85278 0.20155 0.13561 0.13847 1.17429 0.81421 0.72582 0.59493 0.85674 0.90883 0.89710 0.09663 0.20321 0.14179 1.17429 0.81420 0.72499 0.60214 0.86177 0.90420 0.89903 0.10796 0.17586 0.14612 1.17450 0.81401 0.74922 0.50709 0.78998 0.87973 0.86365 0.08554 0.08877 0.09430 1.17445 0.81407 0.74410 0.51238 0.92513 0.81683 0.80119 0.21780 0.03724 0.06056 1.17427 0.81414 0.72397 0.61801 0.86708 0.87840 0.92497 0.08420 0.16370 0.19134 1.17425 0.81421 0.72222 0.63239 0.86983 0.91891 0.88861 0.05576 0.17415 0.14848 0.50886 0.21998 0.50659 0.19207 0.51438 0.27194 0.51388 0.24377 0.51320 0.24617 0.51371 0.26989 0.51717 0.28189 0.51419 0.24844 0.50714 0.27053 0.51058 0.25297 0.51489 0.28493 0.51044 0.26095 0.49891 0.17228 0.48396 0.17756 -1.6293 2.7875 3.0122 4.4157 -74.2232 -75.4915 -76.5517 -0.8389 1.4447 -0.0423 1.1989 -0.0693 -1.1296 -0.8389 1.4447 -0.0423 -35.3667 -10.3822 28.8260 -1.7428 28.5838 13.8068 0.4315 -11.6770 10.6224 -0.7293 -919.0538 -766.0449 -467.8126 -7.5400 45.3045 6.9319 9.1018 6.9899 25.2790 -338.4051 -242.8718 -207.4691 -24.1983 5.2629 -2.6851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454449 0.000000 3.172483 4.882540 0.000000 1.904277 2.499875 4.175919 0.000000 1.908192 4.586102 2.467578 2.680945 0.000000 2.784946 3.876242 4.577815 1.561473 2.542959 0.000000 2.735274 4.907505 3.874474 2.578786 1.541221 1.561797 0.000000 2.890275 1.476370 4.156059 1.552201 3.493098 2.605990 3.613163 0.000000 2.862673 4.582183 1.470400 3.355923 1.547240 3.360391 2.609258 3.482006 0.000000 3.209921 2.374143 3.092734 2.632472 3.306374 3.391014 3.846293 1.539671 2.632819 0.000000 3.458017 3.821761 2.491736 3.144519 2.644288 3.238129 3.144172 2.641005 1.553704 1.548368 0.000000 2.435298 2.579287 5.143654 1.105757 3.602082 2.201880 3.377959 2.169407 4.426389 3.517247 4.222986 0.000000 2.443296 5.532808 2.657105 3.642304 1.104031 3.467151 2.207414 4.545636 2.159069 4.291678 3.555556 4.441584 0.000000 3.658644 3.977355 4.905941 2.190454 3.203172 1.106227 2.211946 2.591890 3.586405 3.265000 3.033911 2.854904 4.198813 0.000000 3.390292 4.478965 5.577360 2.194206 3.366475 1.104104 2.188708 3.396513 4.390818 4.406890 4.340334 2.317449 4.120256 1.772020 0.000000 3.101018 5.659047 4.605428 3.199415 2.161233 2.192399 1.103750 4.477737 3.494795 4.857817 4.221715 3.742135 2.370030 3.002399 2.309943 0.000000 3.723766 5.578008 4.127447 3.428902 2.186897 2.218255 1.107702 4.169469 2.723097 4.170792 3.129767 4.293961 2.732115 2.371481 2.834265 1.780890 0.000000 3.825763 2.123791 4.990838 2.148877 4.157882 2.668780 3.906741 1.116215 4.110137 2.183893 3.024651 2.597598 5.252898 2.243248 3.328568 4.783855 4.276237 0.000000 3.820344 5.624196 2.038637 4.274688 2.150535 3.945550 2.909799 4.438500 1.108006 3.546068 2.164284 5.350277 2.421429 4.055763 4.918419 3.700627 2.633203 4.913054 0.000000 2.981752 2.435606 2.665423 3.001241 3.406041 4.029964 4.308103 2.143330 2.747312 1.105563 2.186480 3.785388 4.225132 4.142769 5.011598 5.221641 4.771915 3.056089 3.756326 0.000000 4.287512 2.633577 3.884579 3.529038 4.365883 4.228744 4.803916 2.137741 3.520405 1.105597 2.179107 4.294693 5.346005 3.873988 5.202922 5.848997 4.993898 2.392636 4.291094 1.763137 0.000000 3.916828 4.194907 3.439124 3.184773 2.915900 2.807996 2.839778 2.815079 2.190986 2.207501 1.108360 4.228486 3.876668 2.306809 3.847674 3.935817 2.576115 2.816764 2.490671 3.103046 2.671623 0.000000 4.422123 4.528901 2.667888 4.219748 3.530858 4.311405 4.118599 3.517534 2.132776 2.157799 1.106176 5.279077 4.286242 3.993500 5.407450 5.181579 3.925750 3.818991 2.387448 2.625340 2.338874 1.769971 0.000000 3.844482 0.991396 5.729240 2.682268 5.117209 4.013865 5.233650 2.032593 5.332799 3.257724 4.615160 2.352622 6.052970 4.152262 4.384180 5.867004 5.964999 2.374770 6.363055 3.397423 3.503376 4.834963 5.395673 0.000000 2.583548 4.273461 0.997617 3.774089 2.545228 4.486817 4.004409 3.782052 2.002295 2.908697 2.810554 4.620952 2.802623 4.937857 5.431147 4.677952 4.493667 4.756407 2.852645 2.217362 3.770195 3.798274 3.181113 5.094519 0.000000 1.2008095 0.9449210 0.7833751 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4697 LenP2D= 16327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.89D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -860.805895429915 -860.850712139276 -0.044816709361 -861.049800831867 -0.199088692591 -861.049982191248 -0.000181359381 -861.055008475331 -0.005026284084 -861.055106471131 -0.000097995799 -861.055124847165 -0.000018376034 -861.055125172115 -0.000000324950 -861.054925604915 0.000199567200 -861.054926213717 -0.000000608803 -861.054926200216 0.000000013501 -861.054926227847 -0.000000027631 -861.054926228363 -0.000000000517 -861.054926228446 -0.000000000083 -861.054926228460 -0.000000000014 -861.054926228452 0.000000000008 -861.054926228 16 8.582478060044e+02 -3.644894427501e+03 1.116765524334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.41014712e-01 1.09668023e+00 1.18508867e+00 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 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004396767 0.002358638 -0.056840261 -0.008262395 -0.020793450 -0.012699539 0.014550697 -0.021318617 -0.015781878 -0.007294637 0.003257232 0.011867379 0.017602006 0.003051601 0.011638525 -0.006522813 0.015984534 0.012917249 0.011078190 0.015770350 0.009677551 -0.010031099 -0.008919385 0.002968832 0.013308981 0.003826155 0.011967478 -0.004378551 -0.007624478 0.004609886 0.007329332 -0.003972843 0.012355382 0.005051173 -0.003372243 0.003482867 -0.006722818 -0.004174839 0.003613069 -0.001916899 -0.001267470 -0.000395560 0.001086806 -0.002006109 -0.000459179 -0.000996493 -0.003026948 -0.000880202 0.001725204 -0.002006173 -0.000090679 0.006651350 0.001908490 0.001306156 -0.008727228 0.004090415 0.000115089 -0.004018454 0.004681920 0.003129333 -0.000447598 0.005251259 0.000814354 -0.000557882 0.000487573 0.001598267 0.001203817 0.003809979 -0.002351092 -0.011268295 0.010494245 -0.000112957 -0.004045626 0.003510163 -0.002450067 0.056840261 0.010286257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.070246786872 -861.070408801261 -0.000162014389 -861.070407244358 0.000001556902 -861.070410117206 -0.000002872847 -861.070504559538 -0.000094442333 -861.070505036921 -0.000000477382 -861.070505001956 0.000000034964 -861.070505083228 -0.000000081272 -861.070505085469 -0.000000002241 -861.070505085594 -0.000000000126 -861.070505085607 -0.000000000013 -861.070505085590 0.000000000017 -861.070505086 12 8.576506760344e+02 -3.613400748456e+03 1.101401324570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -88.076625 -18.761828 -18.747527 -9.959358 -9.952033 -9.940608 -9.935547 -9.915811 -9.913561 -9.898601 -9.893633 -7.677608 -5.700469 -5.696457 -5.687007 -0.930056 -0.918917 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74106 1.22731 0.97838 1.00745 1.07127 0.88318 1.78858 1.81115 1.79504 0.21283 0.20931 0.21219 0.56867 0.85757 0.64664 0.32090 0.94556 0.54813 1.13238 0.85942 0.94717 0.92435 1.03828 1.16246 1.22896 0.27509 0.41636 0.44836 1.13237 0.85944 0.94628 0.91476 1.18470 1.20133 1.04773 0.41373 0.45635 0.27953 1.17447 0.81399 0.71443 0.75078 0.87231 0.88544 0.81007 0.17193 0.14486 0.12887 1.17446 0.81400 0.71642 0.73102 0.85772 0.88307 0.83180 0.21753 0.12942 0.14890 1.17433 0.81422 0.72605 0.60934 0.85009 0.91005 0.88686 0.10301 0.20283 0.12852 1.17432 0.81421 0.72544 0.61273 0.85765 0.89857 0.89545 0.11225 0.17203 0.15192 1.17452 0.81404 0.74599 0.52502 0.80396 0.87255 0.84012 0.10745 0.09977 0.07653 1.17449 0.81405 0.74304 0.53427 0.92300 0.80062 0.80223 0.18646 0.05142 0.05116 1.17427 0.81418 0.72484 0.61827 0.85923 0.87537 0.93382 0.07417 0.15181 0.19234 1.17429 0.81421 0.72354 0.63491 0.86015 0.91996 0.88190 0.05717 0.15622 0.15382 0.51365 0.23223 0.51149 0.19666 0.51458 0.27073 0.51532 0.24460 0.51417 0.24636 0.51203 0.27074 0.51647 0.28808 0.51790 0.25328 0.50769 0.26210 0.51358 0.26498 0.51434 0.29102 0.51235 0.26117 0.49113 0.17900 0.47967 0.18388 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 S O O C C C C C C C C H H H H H H H H H H H H H H 0.174793 -0.432836 -0.436231 -0.467140 -0.504340 -0.405308 -0.414573 -0.059953 -0.080741 -0.418291 -0.376184 0.254124 0.291848 0.214691 0.240081 0.239467 0.217228 0.195451 0.228819 0.230207 0.221445 0.194637 0.226479 0.329876 0.336452 0.00000 -5.83651161e-01 1.30603060e+00 1.18546739e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4835 3.3196 3.0132 4.7222 -73.1739 -77.6234 -75.7444 -0.2883 1.1543 -0.6169 2.3400 -2.1095 -0.2305 -0.2883 1.1543 -0.6169 -33.7822 -5.0167 32.0229 -3.2732 28.1464 13.6155 2.2575 -11.8607 15.5539 -0.1368 -929.0354 -790.9324 -512.8880 -16.1613 44.6758 0.9054 11.8819 -2.0497 31.6381 -346.1744 -247.9196 -219.2292 -23.1487 3.2382 -6.4339 0 -861.0705051 3.793E-9 8.308E-5 1.7397073,-1.5683607,-0.1713466,-0.2143797,0.858224,-0.4586644 C01 [X(C8H14O2S1)] -0.5836512 1.3060306 1.1854674 @ 0.000009293 -0.000020650 -0.000170262 0.000050485 -0.000095025 0.000038675 -0.000015062 0.000090574 -0.000236810 -0.000042802 -0.000047530 0.000104784 0.000160937 -0.000147403 0.000118642 0.000059483 0.000061546 0.000128744 -0.000031963 0.000128630 0.000089551 -0.000093934 -0.000074043 -0.000063585 -0.000037666 0.000189983 0.000280019 0.000108339 -0.000105942 0.000098622 -0.000036685 -0.000002830 -0.000178820 -0.000017848 0.000029022 -0.000011600 0.000031514 -0.000038735 -0.000020151 0.000003131 -0.000023383 -0.000027682 -0.000020421 -0.000028283 -0.000082681 -0.000036711 -0.000053762 -0.000062999 -0.000018416 -0.000067690 -0.000030647 0.000022389 0.000028334 -0.000046471 -0.000022654 0.000014064 0.000077532 -0.000052534 0.000085179 -0.000087208 0.000028166 0.000014526 0.000055074 0.000008566 0.000067690 -0.000013753 0.000019086 0.000000111 -0.000026530 -0.000027152 0.000068503 -0.000006983 -0.000047542 -0.000072887 0.000074540 160.14939999999996 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272728 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.14939999999996 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6971.inp" -scrdir="/scratch/" chk=000272728-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 000272728 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 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000431 0.000120 0.047414 0.013561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2782040153 146 332 146 47 47 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 25 25 25 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 0 160.14939999999996 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454450 0.000000 3.172483 4.882540 0.000000 1.904277 2.499875 4.175920 0.000000 1.908192 4.586102 2.467579 2.680945 0.000000 2.784946 3.876242 4.577815 1.561474 2.542959 0.000000 2.735274 4.907505 3.874475 2.578787 1.541221 1.561797 0.000000 2.890275 1.476371 4.156059 1.552200 3.493098 2.605989 3.613163 0.000000 2.862674 4.582184 1.470400 3.355924 1.547240 3.360391 2.609258 3.482006 0.000000 3.209922 2.374143 3.092734 2.632473 3.306374 3.391015 3.846293 1.539671 2.632819 0.000000 3.458016 3.821761 2.491736 3.144518 2.644288 3.238128 3.144172 2.641004 1.553704 1.548368 0.000000 2.435298 2.579287 5.143654 1.105757 3.602081 2.201880 3.377959 2.169408 4.426390 3.517247 4.222986 0.000000 2.443296 5.532808 2.657106 3.642304 1.104030 3.467150 2.207414 4.545636 2.159069 4.291678 3.555555 4.441583 0.000000 3.658645 3.977355 4.905942 2.190454 3.203172 1.106227 2.211946 2.591890 3.586406 3.265001 3.033911 2.854904 4.198812 0.000000 3.390292 4.478965 5.577360 2.194205 3.366475 1.104104 2.188707 3.396512 4.390818 4.406890 4.340333 2.317448 4.120255 1.772020 0.000000 3.101018 5.659047 4.605429 3.199416 2.161233 2.192399 1.103751 4.477737 3.494795 4.857818 4.221715 3.742135 2.370030 3.002399 2.309943 0.000000 3.723766 5.578008 4.127448 3.428902 2.186896 2.218255 1.107701 4.169469 2.723097 4.170793 3.129767 4.293961 2.732114 2.371481 2.834264 1.780890 0.000000 3.825764 2.123791 4.990838 2.148877 4.157883 2.668781 3.906742 1.116215 4.110138 2.183894 3.024650 2.597599 5.252898 2.243248 3.328569 4.783856 4.276237 0.000000 3.820344 5.624195 2.038637 4.274689 2.150535 3.945550 2.909799 4.438500 1.108006 3.546068 2.164283 5.350276 2.421430 4.055763 4.918419 3.700628 2.633203 4.913054 0.000000 2.981752 2.435606 2.665423 3.001241 3.406041 4.029963 4.308103 2.143330 2.747313 1.105563 2.186480 3.785388 4.225133 4.142769 5.011597 5.221642 4.771915 3.056089 3.756326 0.000000 4.287512 2.633576 3.884579 3.529038 4.365883 4.228744 4.803916 2.137741 3.520405 1.105596 2.179106 4.294694 5.346005 3.873988 5.202922 5.848997 4.993898 2.392637 4.291093 1.763137 0.000000 3.916828 4.194907 3.439125 3.184773 2.915900 2.807996 2.839779 2.815078 2.190987 2.207501 1.108361 4.228486 3.876668 2.306809 3.847674 3.935817 2.576115 2.816763 2.490671 3.103047 2.671623 0.000000 4.422124 4.528901 2.667889 4.219748 3.530859 4.311405 4.118599 3.517534 2.132776 2.157799 1.106177 5.279077 4.286243 3.993500 5.407450 5.181579 3.925750 3.818991 2.387448 2.625341 2.338874 1.769971 0.000000 3.844482 0.991396 5.729240 2.682267 5.117209 4.013866 5.233650 2.032593 5.332799 3.257724 4.615159 2.352622 6.052969 4.152262 4.384180 5.867004 5.964999 2.374770 6.363054 3.397422 3.503376 4.834963 5.395673 0.000000 2.583548 4.273461 0.997616 3.774090 2.545228 4.486816 4.004410 3.782052 2.002295 2.908697 2.810554 4.620952 2.802623 4.937857 5.431147 4.677952 4.493667 4.756408 2.852645 2.217362 3.770195 3.798274 3.181113 5.094519 0.000000 C8H14O2S 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 0 160.14939999999996 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25SOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s2s4;s3s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2008093 0.9449209 0.7833750 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= 4851 NPrTT= 23708 LenC2= 4697 LenP2D= 16327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.89D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -860.828253744193 -860.863522690369 -0.035268946177 -861.063593963732 -0.200071273363 -861.065173193666 -0.001579229934 -861.070550752911 -0.005377559245 -861.070690592191 -0.000139839280 -861.070719523431 -0.000028931240 -861.070720046188 -0.000000522757 -861.070429959347 0.000290086841 -861.070430918988 -0.000000959641 -861.070430884370 0.000000034617 -861.070430967410 -0.000000083040 -861.070430969682 -0.000000002272 -861.070430969921 -0.000000000239 -861.070430969935 -0.000000000014 -861.070430969936 -0.000000000001 -861.070430970 16 8.576509367716e+02 -3.613401200463e+03 1.101401628706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178086. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.20D+02 3.32D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 1.75D+01 6.56D-01. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 6.54D-02 2.57D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 2.03D-05 3.75D-04. 41 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 1.19D-09 3.11D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 5.95D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.756 2.741 97.776 2.469 -1.584 97.358 189.449 9.955 154.635 5.733 -6.341 185.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934S 2018-03-14T07:05:38.000+01:00 -88.07660 -18.76182 -18.74753 -9.95935 -9.95203 -9.94061 -9.93554 -9.91582 -9.91357 -9.89860 -9.89363 -7.67758 -5.70045 -5.69643 -5.68698 -0.93005 -0.91892 -0.77938 -0.71076 -0.70111 -0.66148 -0.62165 -0.59678 -0.53658 -0.50834 -0.49861 -0.45986 -0.45586 -0.42834 -0.41872 -0.40768 -0.39084 -0.38292 -0.35728 -0.34323 -0.32551 -0.31804 -0.31662 -0.31183 -0.29772 -0.29045 -0.27923 -0.27330 -0.25770 -0.22541 -0.21368 -0.19598 -0.00966 0.02331 0.03996 0.06490 0.06742 0.08328 0.08978 0.10321 0.11361 0.11745 0.12328 0.13856 0.14371 0.14623 0.15797 0.16159 0.17551 0.18595 0.19278 0.20527 0.22567 0.22999 0.24672 0.25490 0.26734 0.27985 0.29342 0.30601 0.31298 0.32977 0.33452 0.34370 0.35811 0.36891 0.37529 0.38636 0.39595 0.40478 0.41814 0.42908 0.44130 0.44971 0.45961 0.46682 0.47607 0.50913 0.53454 0.55337 0.57644 0.58622 0.61926 0.64211 0.67302 0.69292 0.73370 0.76083 0.79855 0.84209 0.87988 0.89900 0.90401 0.92691 0.93771 0.95764 0.97636 0.99453 1.01134 1.02892 1.04489 1.07744 1.08894 1.10490 1.12005 1.15191 1.17038 1.18494 1.22241 1.24132 1.31567 1.36277 1.43364 1.47156 1.71121 1.74021 5.17158 5.18754 5.25720 7.50151 22.43805 22.49292 22.54399 22.62014 22.64315 22.64867 22.67012 22.68460 41.51917 41.53046 191.75044 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 S O O C C C C C C C C H H H H H H H H H H H H H H 0.175060 -0.432827 -0.436249 -0.467573 -0.504543 -0.405229 -0.414596 -0.059732 -0.080580 -0.418647 -0.375821 0.254210 0.291831 0.214669 0.240098 0.239491 0.217227 0.195423 0.228826 0.230227 0.221499 0.194521 0.226440 0.329863 0.336411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C C C C C 0.175060 -0.102964 -0.099838 -0.213363 -0.212712 0.049538 0.042122 0.135692 0.148247 0.033079 0.045140 0.00000 5.27801144e-01 1.27175005e+00 -1.24729568e+00 1.11756308e+02 2.74135892e+00 9.77760056e+01 2.46919586e+00 -1.58394390e+00 9.73581090e+01 -21.4535 -12.8715 -0.0023 -0.0006 0.0018 10.8636 87.6386 104.9744 181.5055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.6247 104.9108 181.5016 207.3966 242.3295 258.7382 298.4036 310.5417 341.0081 360.2219 409.0917 447.0154 474.1855 520.3111 531.6108 571.8153 623.4654 690.5803 735.6510 773.2117 810.7770 825.4307 877.1207 886.1347 952.5922 967.4329 994.9526 1001.7055 1008.1467 1058.0980 1093.3048 1099.9093 1109.3856 1140.3305 1158.7706 1177.7305 1191.6800 1211.2933 1229.2584 1239.7868 1250.1759 1275.2458 1293.3513 1303.2056 1323.0015 1326.2219 1328.3447 1347.7993 1360.0634 1363.3612 1395.7819 1456.8073 1458.0512 1463.8784 1483.8438 2906.0889 2983.8451 2990.4914 3002.7478 3005.7089 3007.8292 3022.8583 3044.2439 3048.7573 3054.9358 3062.6225 3075.8673 3452.9839 3549.0342 3.7559 2.5995 3.8159 6.6429 3.2414 2.8859 1.3795 2.0494 4.1955 3.3151 2.5553 2.3622 1.5713 2.6565 6.6830 4.9053 3.0247 2.5278 3.8847 2.6911 2.3466 1.8366 2.6211 2.8595 2.5694 3.7179 2.0699 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