Gaussian 09 GINC-KIMIK2079 CBGUSER 000288590 EM64L-G09RevD.01 14-Apr-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 198.19909999999993 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:25SSOO1O1NCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4698.inp" -scrdir="/scratch/" chk=000288590.chk nprocshared=4 mem=3GB #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 000288590 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 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 12 3 4 5 25 7 8 11 9 13 14 10 15 16 10 17 18 19 20 12 21 22 23 24 2.0562 1.8232 1.6801 1.4251 1.4205 0.9715 1.5007 1.5012 1.4989 1.5448 1.1118 1.1049 1.5453 1.1039 1.1115 1.5399 1.1018 1.1024 1.1022 1.1018 1.5284 1.1113 1.1174 1.1119 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 17 8 8 8 9 9 19 6 6 6 12 12 21 1 1 1 11 11 23 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 3 4 5 4 5 5 25 8 11 11 9 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 103.4544 97.5648 109.44 110.4571 105.3274 106.9722 123.6887 117.08 105.1342 112.5285 112.5181 108.1614 106.3474 112.183 110.7769 112.395 106.8234 108.1675 112.2356 106.4218 112.2456 110.652 106.9735 105.8387 111.0835 111.1037 111.4988 111.0031 106.3997 105.8559 111.1528 111.062 110.9999 111.4645 106.3925 106.2929 113.2838 110.1966 111.3167 110.0924 105.7018 109.6765 111.494 106.5733 111.2771 111.8634 105.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 2 2 2 1 4 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 2 2 12 12 12 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 5 11 23 24 25 25 25 9 13 14 9 13 14 10 15 16 10 15 16 12 21 22 12 21 22 10 17 18 10 17 18 10 17 18 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 1 23 24 1 23 24 1 23 24 68.9776 178.225 -42.3581 -81.3627 42.3481 157.3688 134.3718 21.7576 -111.4761 25.751 -93.2795 150.2764 -97.0483 143.9212 27.4771 -25.5485 -149.9234 93.3787 97.2575 -27.1174 -143.8153 -146.2779 91.1682 -27.011 95.1708 -27.3832 -145.5624 -16.1313 -137.3063 104.4553 100.0542 -21.1208 -139.3593 -140.53 98.295 -19.9434 15.6149 -105.0058 136.7468 139.9838 19.3631 -98.8842 -100.5948 138.7845 20.5372 0.3034 121.0235 -120.5679 121.2094 -118.0705 0.3381 -120.3486 0.3715 118.78 -176.1761 59.9861 -58.1489 -52.3879 -176.2256 65.6393 64.4889 -59.3489 -177.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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= 5671 NPrTT= 27317 LenC2= 5093 LenP2D= 16365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.92D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00136 0.00197 0.00313 0.00365 0.00576 0.01451 0.01895 0.02303 0.02749 0.03326 0.04577 0.04726 0.04934 0.05135 0.05271 0.05385 0.05684 0.05892 0.05990 0.06187 0.06598 0.06773 0.06883 0.08125 0.08338 0.08613 0.09642 0.09666 0.10158 0.10725 0.11524 0.12642 0.13563 0.14431 0.15093 0.16414 0.18445 0.19676 0.21039 0.21357 0.22066 0.23094 0.23601 0.25370 0.26749 0.27313 0.27777 0.29107 0.30890 0.31779 0.31943 0.32211 0.32376 0.32477 0.32596 0.32949 0.33185 0.33304 0.33451 0.33496 0.33525 0.33579 0.34908 0.35703 0.49959 0.53513 0.60277 1.07517 RFO step: Lambda=-2.09490998D-08. 1 2 3 0.00126967 0.00000148 0.00000000 0.00000102 0.00000039 0.00000039 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 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 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 4.95602 3.50916 3.66992 3.06371 3.07324 1.89298 2.79563 2.78579 2.73141 2.91981 2.09815 2.09265 2.93117 2.10155 2.09807 2.93763 2.08297 2.08865 2.08345 2.08849 2.99421 2.09048 2.08633 2.08872 2.08970 1.56697 1.86874 1.98628 1.85824 1.85976 1.80621 2.06741 1.85106 1.96827 2.13514 2.15466 1.80000 1.93879 1.92064 1.95840 1.99507 1.85266 1.81642 1.92636 1.94181 1.94994 1.96437 1.86631 1.80444 1.95736 1.92287 1.96492 1.92553 1.88827 1.80882 1.96023 1.91751 1.97092 1.91959 1.88612 1.94627 1.93541 1.88842 1.89369 1.91376 1.88534 1.98279 1.89449 1.84664 1.93970 1.89902 1.89742 1.21187 -3.02107 -0.71139 -1.21097 0.95625 2.99011 2.10328 -0.02824 -2.22079 0.29206 -1.80918 2.42747 -3.08103 1.10091 -0.94562 0.09995 -1.99459 2.21964 -2.80715 1.38150 -0.68746 -1.56877 2.60201 0.53730 1.31647 -0.79594 -2.86064 -0.55907 -2.68029 1.49853 1.52870 -0.59252 -2.69689 -2.64377 1.51820 -0.58617 -0.44856 -2.58132 1.60203 1.62998 -0.50278 -2.60262 -2.55316 1.59726 -0.50257 0.62666 2.75228 -1.42248 2.74278 -1.41479 0.69364 -1.42909 0.69653 2.80496 2.67199 0.52945 -1.55923 -1.47463 2.66601 0.57733 0.58082 -1.56172 2.63278 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00034 -0.00006 0.00004 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00000 0.00001 -0.00001 0.00002 0.00011 -0.00092 0.00025 0.00035 -0.00005 0.00040 -0.00014 0.00014 0.00000 0.00013 -0.00005 -0.00005 0.00009 -0.00001 -0.00004 -0.00004 0.00006 0.00003 -0.00003 0.00002 0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00003 0.00004 0.00004 -0.00010 0.00003 0.00000 -0.00003 0.00073 0.00021 0.00052 0.00022 0.00033 0.00027 0.00457 0.00480 0.00477 0.00051 0.00054 0.00043 0.00085 0.00088 0.00077 -0.00055 -0.00062 -0.00058 -0.00093 -0.00099 -0.00095 0.00020 0.00024 0.00027 0.00059 0.00063 0.00065 -0.00025 -0.00026 -0.00028 -0.00020 -0.00020 -0.00022 -0.00018 -0.00019 -0.00021 0.00035 0.00037 0.00035 0.00036 0.00038 0.00036 0.00034 0.00035 0.00034 -0.00007 -0.00005 -0.00010 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00008 0.00100 0.00089 0.00090 0.00094 0.00083 0.00084 0.00092 0.00081 0.00082 0.00016 -0.00004 0.00008 -0.00002 -0.00003 -0.00001 -0.00005 0.00003 -0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00012 0.00007 -0.00012 0.00004 0.00006 -0.00012 0.00003 0.00011 -0.00008 0.00000 -0.00001 -0.00001 0.00007 0.00002 -0.00007 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00001 -0.00007 -0.00004 0.00002 0.00000 0.00000 0.00009 0.00004 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00014 -0.00002 0.00003 0.00025 0.00026 0.00029 -0.00079 -0.00064 -0.00067 -0.00021 -0.00029 -0.00019 0.00006 -0.00002 0.00008 0.00020 0.00017 0.00016 -0.00011 -0.00014 -0.00015 -0.00035 -0.00028 -0.00038 -0.00003 0.00004 -0.00006 0.00013 0.00008 0.00012 0.00015 0.00010 0.00014 0.00013 0.00008 0.00012 -0.00009 -0.00014 -0.00015 -0.00007 -0.00011 -0.00012 -0.00006 -0.00010 -0.00011 -0.00002 0.00003 0.00004 0.00003 0.00008 0.00009 0.00005 0.00009 0.00010 -0.00042 -0.00045 -0.00043 -0.00050 -0.00054 -0.00052 -0.00040 -0.00044 -0.00041 0.00017 0.00000 -0.00026 -0.00008 0.00001 0.00000 -0.00007 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00012 -0.00083 0.00013 0.00042 -0.00017 0.00044 -0.00009 0.00001 0.00003 0.00024 -0.00013 -0.00005 0.00007 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00006 -0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 -0.00008 0.00008 -0.00001 0.00002 0.00006 0.00008 0.00007 -0.00010 0.00000 -0.00005 0.00000 0.00087 0.00020 0.00054 0.00047 0.00058 0.00056 0.00377 0.00416 0.00411 0.00030 0.00025 0.00023 0.00092 0.00087 0.00085 -0.00036 -0.00045 -0.00042 -0.00104 -0.00113 -0.00110 -0.00015 -0.00004 -0.00011 0.00056 0.00067 0.00060 -0.00012 -0.00018 -0.00016 -0.00004 -0.00010 -0.00008 -0.00005 -0.00011 -0.00010 0.00026 0.00023 0.00021 0.00030 0.00027 0.00024 0.00028 0.00025 0.00022 -0.00009 -0.00002 -0.00006 0.00000 0.00007 0.00002 0.00000 0.00007 0.00002 0.00059 0.00044 0.00047 0.00044 0.00029 0.00033 0.00052 0.00037 0.00041 4.95619 3.50915 3.66966 3.06363 3.07326 1.89298 2.79557 2.78578 2.73138 2.91983 2.09813 2.09265 2.93119 2.10154 2.09810 2.93762 2.08298 2.08864 2.08345 2.08848 2.99426 2.09046 2.08633 2.08872 2.08971 1.56709 1.86791 1.98641 1.85866 1.85959 1.80665 2.06732 1.85107 1.96830 2.13538 2.15453 1.79995 1.93886 1.92062 1.95843 1.99504 1.85264 1.81644 1.92635 1.94181 1.95001 1.96430 1.86629 1.80445 1.95742 1.92280 1.96494 1.92551 1.88827 1.80883 1.96028 1.91750 1.97092 1.91955 1.88611 1.94621 1.93532 1.88850 1.89368 1.91378 1.88540 1.98287 1.89456 1.84654 1.93970 1.89896 1.89742 1.21275 -3.02087 -0.71085 -1.21050 0.95684 2.99067 2.10705 -0.02408 -2.21668 0.29236 -1.80893 2.42770 -3.08012 1.10178 -0.94477 0.09959 -1.99504 2.21922 -2.80819 1.38037 -0.68856 -1.56892 2.60197 0.53719 1.31703 -0.79527 -2.86004 -0.55919 -2.68047 1.49836 1.52865 -0.59262 -2.69698 -2.64383 1.51809 -0.58627 -0.44830 -2.58109 1.60224 1.63027 -0.50251 -2.60238 -2.55289 1.59751 -0.50235 0.62657 2.75226 -1.42254 2.74277 -1.41472 0.69366 -1.42910 0.69660 2.80498 2.67258 0.52989 -1.55876 -1.47419 2.66630 0.57766 0.58134 -1.56135 2.63318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004885 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083543e-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 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 12 3 4 5 25 7 8 11 9 13 14 10 15 16 10 17 18 19 20 12 21 22 23 24 2.6226 1.857 1.942 1.6212 1.6263 1.0017 1.4794 1.4742 1.4454 1.5451 1.1103 1.1074 1.5511 1.1121 1.1103 1.5545 1.1023 1.1053 1.1025 1.1052 1.5845 1.1062 1.104 1.1053 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 1 3 3 4 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 17 8 8 8 9 9 19 6 6 6 12 12 21 1 1 1 11 11 23 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 3 4 5 4 5 5 25 8 11 11 9 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 89.7808 107.0706 113.8057 106.4694 106.5565 103.4881 118.4538 106.0579 112.7737 122.3343 123.4527 103.1324 111.0845 110.0444 112.2079 114.3091 106.1494 104.0734 110.3723 111.2574 111.7231 112.5499 106.9319 103.3866 112.1487 110.1726 112.5817 110.3245 108.1902 103.6376 112.3127 109.8653 112.9256 109.9846 108.0665 111.5128 110.8907 108.1986 108.5003 109.6506 108.0221 113.6056 108.5464 105.8047 111.1367 108.8056 108.7144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 2 2 2 1 4 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 2 2 12 12 12 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 5 11 23 24 25 25 25 9 13 14 9 13 14 10 15 16 10 15 16 12 21 22 12 21 22 10 17 18 10 17 18 10 17 18 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 1 23 24 1 23 24 1 23 69.4353 -173.0945 -40.7597 -69.3836 54.7893 171.3207 120.5088 -1.6179 -127.2419 16.7339 -103.6586 139.0839 -176.5301 63.0775 -54.18 5.7267 -114.2816 127.1759 -160.8377 79.154 -39.3885 -89.8841 149.084 30.7853 75.428 -45.6039 -163.9026 -32.0325 -153.5693 85.8592 87.5878 -33.949 -154.5204 -151.4769 86.9863 -33.5851 -25.7006 -147.8986 91.7895 93.3908 -28.8073 -149.1192 -146.2855 91.5165 -28.7954 35.9047 157.6939 -81.5021 157.1495 -81.0613 39.7427 -81.881 39.9083 160.7123 153.094 30.3352 -89.3375 -84.4899 152.7513 33.0786 33.2785 -89.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.19909999999993 AuxInfo=1/0/N:9,10,7,8,11,12,6,3,4,5,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:25SSOO1O1NCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056201 0.000000 2.821420 1.680132 0.000000 2.865235 1.425143 2.473810 0.000000 2.878834 1.420549 2.496837 2.508959 0.000000 4.063665 4.896376 4.401398 6.218258 4.884581 0.000000 5.184624 5.600444 4.728471 6.903643 5.526533 1.500686 0.000000 4.811417 6.049377 5.604535 7.284766 6.181292 1.501223 2.383713 0.000000 6.053330 6.689942 5.660620 7.886182 6.838657 2.466494 1.544787 2.461569 0.000000 5.854131 6.940965 6.158906 8.108165 7.193891 2.467400 2.460919 1.545252 1.539890 0.000000 2.745240 3.624469 3.133047 4.853838 3.938082 1.498891 2.494472 2.494767 3.332521 3.335420 0.000000 1.823177 3.049003 3.331323 4.294646 3.207733 2.422389 3.703975 3.271832 4.710981 4.501771 1.528365 0.000000 5.901179 6.224777 5.485086 7.588734 5.912116 2.104112 1.111774 2.877411 2.200198 3.062645 3.338343 4.278228 0.000000 5.054764 5.087489 4.018313 6.338588 5.023082 2.173693 1.104897 3.325228 2.215341 3.356762 2.580888 3.820496 1.779856 0.000000 4.370247 5.910907 5.639290 7.038261 6.206163 2.174084 3.323307 1.103946 3.352560 2.213168 2.580264 3.064084 3.918694 4.124245 0.000000 5.494665 6.725290 6.427333 8.017967 6.667684 2.105368 2.879110 1.111506 3.066383 2.198814 3.338638 3.816116 2.957000 3.920848 1.780607 0.000000 7.099325 7.650957 6.593481 8.874162 7.690422 3.323816 2.196561 3.230640 1.101801 2.197456 4.358900 5.678766 2.366080 2.825414 4.203520 3.545115 0.000000 6.102832 6.615576 5.387460 7.689274 6.934513 3.103003 2.197256 3.220393 1.102383 2.191660 3.526638 5.028886 3.036102 2.389192 3.907059 4.012243 1.764956 0.000000 5.807970 7.002229 6.164970 8.037357 7.464577 3.108686 3.224447 2.198184 2.191517 1.102248 3.536833 4.736307 4.012324 3.918528 2.385975 3.033051 2.927814 2.330022 0.000000 6.838383 7.982866 7.241440 9.172864 8.166930 3.321590 3.225193 2.196726 2.197050 1.101833 4.360503 5.411294 3.534096 4.202688 2.826907 2.362226 2.346876 2.931534 1.764791 0.000000 2.886657 4.047301 3.442506 5.065465 4.671633 2.190546 3.055659 2.601315 3.401593 3.151980 1.111289 2.192195 4.042878 3.189595 2.389457 3.627099 4.498190 3.381061 2.999197 4.211507 0.000000 2.979561 3.184542 2.297808 4.403715 3.496357 2.156776 2.545751 3.386925 3.510033 3.945442 1.117386 2.181241 3.404222 2.139236 3.633574 4.216477 4.480620 3.487597 4.137740 5.001014 1.776406 0.000000 2.458799 3.057766 3.513552 4.413883 2.705482 2.680598 3.800349 3.767222 5.063709 5.049119 2.192129 1.111859 4.125248 3.844029 3.789734 4.087349 5.916327 5.486033 5.471478 5.893876 3.121183 2.535454 0.000000 2.389475 3.988892 4.398309 5.126584 4.127385 2.673260 4.140512 3.039332 4.980921 4.440473 2.197843 1.109699 4.630058 4.511335 2.585265 3.410212 5.914247 5.429542 4.672483 5.214059 2.598971 3.119148 1.772151 0.000000 3.618762 2.291858 0.971456 2.583487 3.145035 5.234689 5.398379 6.413040 6.222721 6.820062 3.986258 4.287320 6.175290 4.582247 6.458997 7.279749 7.120398 5.806979 6.751514 7.910081 4.167398 3.084269 4.479467 5.339332 0.000000 1.7331458 0.3136773 0.2948758 -13.99524 -9.94452 -9.92791 -9.92199 -9.91850 -9.89771 -9.89614 -7.96975 -7.72665 -5.98936 -5.98654 -5.98502 -5.75147 -5.74367 -5.73407 -1.14839 -1.02145 -0.97836 -0.84939 -0.78917 -0.71912 -0.67761 -0.65982 -0.62031 -0.57994 -0.52620 -0.51950 -0.51463 -0.48539 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74112 1.22723 0.97871 1.00694 1.09758 0.83519 1.79749 1.79740 1.80145 0.21033 0.21047 0.20993 0.69655 0.69159 0.74412 0.52979 0.56558 0.67381 0.74098 1.22748 0.97507 1.00749 1.16645 0.44148 1.79915 1.79906 1.80118 0.20825 0.20822 0.20748 0.73517 0.74238 0.75923 0.42737 0.50760 0.27440 1.13234 0.85948 0.93683 0.93122 1.13642 1.03941 1.28619 0.48663 0.30085 0.52165 1.13255 0.85898 0.96446 1.00195 1.07654 1.19236 1.14338 0.31258 0.44827 0.38589 1.13255 0.85898 0.96554 0.99991 1.22046 1.22217 0.96817 0.43016 0.44502 0.23300 1.15954 0.83073 0.84337 0.75725 0.93559 0.93704 1.09805 0.11690 0.11572 0.29915 1.17437 0.81418 0.73586 0.62154 0.86726 0.83397 0.91946 0.14869 0.12889 0.18166 1.17437 0.81418 0.73588 0.62640 0.83680 0.87550 0.90992 0.11726 0.13201 0.19913 1.17430 0.81427 0.72822 0.59828 0.89073 0.88152 0.89460 0.15330 0.13642 0.17832 1.17429 0.81426 0.72796 0.60049 0.89832 0.85297 0.91537 0.16642 0.08518 0.21614 1.17437 0.81418 0.73323 0.62535 0.81355 0.92474 0.88394 0.02518 0.13192 0.14622 1.17437 0.81404 0.72502 0.80167 0.80970 0.93675 0.90351 0.11800 0.24104 0.23050 0.51556 0.25802 0.51584 0.25871 0.51677 0.26726 0.51552 0.25452 0.51610 0.25422 0.51714 0.25413 0.51708 0.25582 0.51595 0.25288 0.51317 0.27848 0.50611 0.21569 0.49708 0.17890 0.50289 0.19491 0.47216 0.11813 -4.5369 0.6542 1.3422 4.7763 -98.8584 -78.7691 -93.0489 2.0978 -0.4329 1.9846 -8.6329 11.4564 -2.8234 2.0978 -0.4329 1.9846 -174.5984 10.1569 -46.2734 -11.6704 -6.1142 -28.8241 -41.4420 -1.2046 -6.4516 8.5311 -4210.2219 -529.8463 -407.2424 -191.3140 -228.6023 -89.7854 49.7044 -184.1908 22.5288 -719.4774 -774.8543 -160.4871 6.8250 -43.1097 -57.9782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.19909999999993 AuxInfo=1/0/N:9,10,7,8,11,12,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:25S1S3OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.622613 0.000000 3.693215 1.942038 0.000000 3.597079 1.621244 2.862577 0.000000 3.455615 1.626291 2.808852 2.790284 0.000000 4.117439 4.251597 3.825671 5.856402 3.936371 0.000000 4.804286 4.083000 3.517729 5.610439 3.420838 1.479386 0.000000 5.098503 5.597116 5.299724 7.216519 5.110660 1.474177 2.459711 0.000000 6.196409 5.588190 4.992636 7.096230 4.732500 2.369510 1.545095 2.441218 0.000000 6.148747 6.153611 5.865095 7.746152 5.299377 2.385620 2.432292 1.551111 1.554527 0.000000 2.883623 3.530145 3.264817 5.065341 3.732374 1.445402 2.562255 2.571296 3.768618 3.762764 0.000000 1.856965 3.207670 3.823727 4.670078 3.310369 2.505873 3.415761 3.291474 4.611853 4.351864 1.584469 0.000000 4.501054 3.521380 3.429446 5.009491 2.518372 2.145491 1.110295 3.096062 2.217407 2.935445 2.907155 3.258039 0.000000 4.983202 3.896175 2.850175 5.291946 3.519156 2.130233 1.107384 3.312063 2.241056 3.400164 2.830938 3.903542 1.772856 0.000000 5.711568 6.335656 5.792093 7.932706 6.027884 2.133392 3.168802 1.112090 2.993248 2.218014 3.022168 4.001910 4.002367 3.792103 0.000000 4.830930 5.761502 5.790608 7.361742 5.286184 2.143049 3.261347 1.110252 3.376705 2.226979 2.782750 2.999805 3.627687 4.175926 1.785659 0.000000 6.826481 5.918932 5.439197 7.333212 4.834435 3.320736 2.210537 3.409923 1.102261 2.224298 4.656736 5.317672 2.454332 2.791421 4.037136 4.219699 0.000000 6.824551 6.205684 5.287740 7.677975 5.536332 2.838024 2.187865 2.866046 1.105264 2.198118 4.178143 5.288320 3.092195 2.454550 3.017460 3.933951 1.788077 0.000000 7.151973 7.238437 6.849589 8.831985 6.393206 3.313053 3.405622 2.218110 2.228751 1.102513 4.670840 5.328719 3.990474 4.260397 2.435482 2.808077 2.746031 2.469342 0.000000 6.103694 6.119739 6.161375 7.678052 5.066668 2.905119 2.849672 2.189157 2.193698 1.105180 4.134255 4.328409 2.936777 3.926069 3.075454 2.407842 2.457111 3.090247 1.786815 0.000000 3.290990 4.408412 4.009595 5.843425 4.796178 2.110276 3.430766 2.799657 4.422842 4.229856 1.106232 2.201510 3.941668 3.636463 2.874636 2.909549 5.416743 4.650668 4.969090 4.727194 0.000000 2.881791 2.896959 2.239379 4.337833 3.404093 2.074815 2.659685 3.444778 4.065860 4.440379 1.104041 2.214945 2.960698 2.497568 3.833554 3.826058 4.868118 4.374718 5.371985 4.852315 1.788400 0.000000 2.444527 3.104887 3.975235 4.592544 2.680044 2.606458 3.130126 3.323909 4.250797 4.018646 2.235010 1.105304 2.663447 3.780456 4.253848 3.045133 4.768969 5.101195 5.058855 3.762676 3.087750 2.768974 0.000000 2.406183 4.259290 4.881737 5.646123 4.328017 2.996199 4.143593 3.320502 5.110844 4.520117 2.205224 1.105820 4.084025 4.752675 3.924212 2.701500 5.872938 5.767175 5.371907 4.458357 2.368343 3.069882 1.796904 0.000000 4.312374 2.418921 1.001722 2.745778 3.467292 4.799200 4.440801 6.272426 5.865964 6.821191 4.194950 4.721792 4.345591 3.666181 6.712866 6.778767 6.255766 6.084157 7.785963 7.132640 4.842614 3.128927 4.900892 5.765102 0.000000 1.1339974 0.3961282 0.3334613 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= 160 160 160 160 160 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 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 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 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 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 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= 5671 NPrTT= 27317 LenC2= 5166 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1311.30699978439 -1310.98225766539 0.324742119008 -1311.58816061340 -0.605902948016 -1309.54751839511 2.040642218291 -1311.80407507174 -2.256556676627 -1311.85794122868 -0.053866156939 -1311.88123131857 -0.023290089891 -1311.88570058436 -0.004469265793 -1311.88595528719 -0.000254702827 -1311.88603468132 -0.000079394133 -1311.88603654736 -0.000001866037 -1311.88599905630 0.000037491053 -1311.88599929078 -0.000000234472 -1311.88599911685 0.000000173929 -1311.88599939785 -0.000000281004 -1311.88599941627 -0.000000018415 -1311.88599941675 -0.000000000486 -1311.88599941688 -0.000000000126 -1311.88599941687 0.000000000013 -1311.88599941686 0.000000000011 -1311.88599942 20 1.309286197766e+03 -5.102894674320e+03 1.479125887439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78494389e+00 2.57391502e-01 5.28056795e-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 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015314367 -0.076232213 0.051436599 -0.106146341 -0.006871590 0.052991361 -0.055072583 0.034419870 0.001897267 0.174964253 0.038615550 0.121940484 0.016267976 -0.010860097 -0.219647454 0.005033016 0.013335836 0.019392859 0.000403703 -0.004641638 -0.017610549 0.000852322 -0.009604216 -0.016046075 -0.005488746 0.010010818 0.001170395 -0.006981595 -0.003770892 0.007781220 -0.008759062 0.006216052 -0.010671341 -0.012728261 -0.000011313 -0.017514077 -0.002188992 0.002653141 0.002565843 0.002122705 -0.003418732 -0.000077999 0.003672533 0.000911100 -0.000748082 -0.001901648 0.000270811 0.003722631 -0.001073372 0.000833267 -0.001295412 0.001080989 0.000677045 0.001511745 0.000870611 0.000404495 0.001677793 -0.001095416 -0.001451957 -0.000354603 0.000533065 -0.002982316 0.001643395 -0.001755688 -0.009396205 -0.001051906 0.000353482 0.002014288 0.005882019 0.002616456 0.002669074 0.003525191 0.009734960 0.016209822 0.007878696 0.219647454 0.040909906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.00400447082 -1312.00399377228 0.000010698534 -1312.00023012152 0.003763650761 -1312.00345967998 -0.003229558453 -1312.00397838588 -0.000518705902 -1312.00403309604 -0.000054710159 -1312.00403461037 -0.000001514334 -1312.00403469461 -0.000000084239 -1312.00403470687 -0.000000012256 -1312.00403470785 -0.000000000987 -1312.00403470807 -0.000000000219 -1312.00403470808 -0.000000000011 -1312.00403470806 0.000000000020 -1312.00403471 13 1.307418071969e+03 -5.045490471960e+03 1.452595542142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -88.279834 -88.099886 -18.785075 -18.783192 -18.782508 -14.041477 -9.953866 -9.949902 -9.945176 -9.937204 -9.920527 -9.915251 -7.870993 -7.698567 -5.891487 -5.889774 -5.886582 -5.721485 -5.719225 -5.707162 -0.979719 -0.895745 -0.890482 -0.884835 -0.754500 -0.713002 -0.686454 -0.637007 -0.609324 -0.560420 -0.551817 -0.530095 -0.474788 -0.462049 -0.452816 -0.442950 -0.410343 -0.405833 -0.397373 -0.387583 -0.382941 -0.374199 -0.362552 -0.350746 -0.340822 -0.327896 -0.323847 -0.316168 -0.305026 -0.269842 -0.259959 -0.253451 -0.249217 -0.246459 -0.214289 -0.190012 -0.179597 -0.093462 -0.032036 -0.004364 0.022081 0.055499 0.064686 0.069659 0.081819 0.083464 0.092568 0.107844 0.114933 0.125054 0.128691 0.138135 0.152951 0.168566 0.173950 0.191668 0.195828 0.201450 0.212032 0.219944 0.228710 0.242371 0.266709 0.269045 0.273431 0.290691 0.314778 0.322890 0.343866 0.356086 0.364874 0.374415 0.390276 0.402656 0.409355 0.427044 0.439503 0.445221 0.459892 0.471299 0.502681 0.519851 0.535976 0.583403 0.591048 0.609652 0.623049 0.629481 0.644155 0.682312 0.693424 0.729406 0.744337 0.746684 0.767263 0.784671 0.814504 0.824582 0.858098 0.882131 0.887143 0.900607 0.929346 0.959205 0.978939 1.001792 1.024307 1.048542 1.067225 1.082389 1.110572 1.152011 1.175969 1.189139 1.224016 1.236249 1.293617 1.359862 1.371561 1.388492 1.451738 1.562823 5.012729 5.040147 5.062092 5.121095 5.147006 5.181465 7.126993 7.342118 22.443961 22.510376 22.554883 22.587459 22.617657 22.646489 31.455298 41.350905 41.380040 41.451615 191.315216 191.568796 121.098031 121.096540 29.120582 29.118761 29.118923 22.048201 15.958847 15.957998 15.957085 15.958201 15.957936 15.957657 18.406404 18.395724 17.467899 17.475569 17.478428 17.458108 17.459857 17.476791 2.632558 2.756338 2.869679 1.766804 1.465557 1.748858 1.469184 1.941970 2.843889 2.004991 1.399666 1.396095 1.151230 1.003189 2.037585 1.244751 1.642344 2.469470 1.231597 1.267502 1.383760 1.429995 2.048698 1.211119 1.489411 1.351736 1.503306 1.491157 1.128888 2.263438 2.301307 2.342129 2.204209 2.384590 1.888179 1.976313 2.586450 3.201748 3.220015 2.217271 2.465041 1.485016 1.266688 1.138711 1.328731 1.429163 1.404364 1.203221 1.257158 1.252659 1.238374 1.407556 1.316810 1.423458 1.017042 1.423489 1.480147 1.402031 1.163861 1.441669 1.414354 1.327609 1.247290 1.461720 1.282758 1.528407 1.721664 1.977082 2.161084 1.697814 1.629011 2.332233 1.877751 2.516998 2.522208 2.296071 2.777088 2.317245 2.089443 2.511413 2.426807 2.163350 2.548678 2.654684 2.555466 2.561321 2.807109 2.626943 2.629444 2.718965 2.607198 2.593332 2.698091 2.491914 2.799501 2.641048 2.754003 2.767563 2.839321 2.829861 2.949254 2.817112 3.049325 3.033326 2.993290 3.027062 2.699149 2.671385 2.801450 2.691680 2.785300 2.753895 2.756242 3.125278 2.940062 3.265215 3.349262 4.421430 2.773942 3.413500 3.767191 4.819933 13.818659 13.844892 13.885552 13.835734 13.882092 13.859704 29.578817 29.674804 57.408940 57.410895 57.409646 57.388061 57.386928 57.371051 80.073206 105.861687 105.858588 105.852285 495.016206 495.130554 1.307418071969D+03 PT7092.900S 2018-04-14T10:35:19.000+02:00 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.184726 0.971551 -0.631024 -0.516954 -0.475975 -0.093333 -0.425881 -0.421456 -0.449950 -0.451405 -0.272675 -0.754604 0.226419 0.225449 0.215970 0.229959 0.229688 0.228732 0.227093 0.231169 0.208358 0.278204 0.324023 0.302203 0.409711 0.00000 -14.04148 -9.95387 -9.94990 -9.94518 -9.93720 -9.92053 -9.91525 -7.87099 -7.69857 -5.89149 -5.88977 -5.88658 -5.72149 -5.71922 -5.70716 -0.97972 -0.89575 -0.89048 -0.88483 -0.75450 -0.71300 -0.68645 -0.63701 -0.60932 -0.56042 -0.55182 -0.53009 -0.47479 -0.46205 -0.45282 -0.44295 -0.41034 -0.40583 -0.39737 -0.38758 -0.38294 -0.37420 -0.36255 -0.35075 -0.34082 -0.32790 -0.32385 -0.31617 -0.30503 -0.26984 -0.25996 -0.25345 -0.24922 -0.24646 -0.21429 -0.19001 -0.17960 -0.09346 -0.03204 -0.00436 0.02208 0.05550 0.06469 0.06966 0.08182 0.08346 0.09257 0.10784 0.11493 0.12505 0.12869 0.13814 0.15295 0.16857 0.17395 0.19167 0.19583 0.20145 0.21203 0.21994 0.22871 0.24237 0.26671 0.26905 0.27343 0.29069 0.31478 0.32289 0.34387 0.35609 0.36487 0.37442 0.39028 0.40266 0.40935 0.42704 0.43950 0.44522 0.45989 0.47130 0.50268 0.51985 0.53598 0.58340 0.59105 0.60965 0.62305 0.62948 0.64415 0.68231 0.69342 0.72941 0.74434 0.74668 0.76726 0.78467 0.81450 0.82458 0.85810 0.88213 0.88714 0.90061 0.92935 0.95920 0.97894 1.00179 1.02431 1.04854 1.06722 1.08239 1.11057 1.15201 1.17597 1.18914 1.22402 1.23625 1.29362 1.35986 1.37156 1.38849 1.45174 1.56282 5.01273 5.04015 5.06209 5.12109 5.14701 5.18147 7.12699 7.34212 22.44396 22.51038 22.55488 22.58746 22.61766 22.64649 31.45530 41.35090 41.38004 41.45161 191.31522 191.56880 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 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 -88.27983 -88.09989 -18.78507 -18.78319 -18.78251 -14.04148 -9.95387 -9.94990 -9.94518 -9.93720 -9.92053 -9.91525 -7.87099 -7.69857 -5.89149 -5.88977 -5.88658 -5.72149 -5.71922 -5.70716 -0.97972 -0.89575 -0.89048 -0.88483 -0.75450 -0.71300 -0.68645 -0.63701 -0.60932 -0.56042 -0.55182 -0.53009 -0.47479 -0.46205 -0.45282 -0.44295 -0.41034 -0.40583 -0.39737 -0.38758 -0.38294 -0.37420 -0.36255 -0.35075 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0.00186 -0.00324 0.00354 -0.01442 0.00495 -0.00150 0.00010 -0.00002 0.00148 0.00009 -0.00009 -0.00003 0.00003 -0.00033 -0.00015 -0.00005 0.00004 0.00017 0.00154 -0.00020 0.00049 0.00093 0.00031 -0.00002 0.00011 -0.00013 -0.00065 0.01835 0.00069 0.00017 0.00003 -0.00443 0.00041 -0.01219 -0.04048 0.01703 0.00475 -0.00015 0.01096 -0.01185 0.10018 0.03757 0.00093 0.00342 0.01112 -0.01141 0.00544 -0.00201 0.10926 0.02325 0.06428 0.01522 0.01878 0.03649 0.00396 0.01236 0.00306 0.00082 0.01264 -0.00005 -0.01334 -0.02683 0.03611 0.05972 0.01458 -0.14446 -0.19503 1.22408 -0.55078 0.20488 -0.43748 0.19253 0.02254 -0.10622 0.06435 0.21640 -0.11427 -0.00181 -0.05852 -0.05955 0.04948 0.18465 0.10046 0.14141 -0.12436 0.09026 -0.11729 0.10083 0.05188 0.03186 0.01295 -0.00834 0.03837 -0.02736 0.04723 0.03702 -0.00603 -0.04601 -0.01629 0.03275 -0.01184 -0.04716 -0.06309 0.03920 -0.02186 -0.09960 -0.17344 -0.14779 0.13022 -0.02662 -0.05708 -0.04479 -0.10070 0.15067 -0.02867 -0.13386 0.08348 0.13988 0.37545 -0.11767 0.19601 0.33407 -0.93977 -0.28429 -0.71224 -1.19506 -0.47450 0.11234 -0.23058 -0.01356 0.00471 -0.12225 -0.06144 0.10132 0.13886 -0.20307 0.06591 -0.05640 0.04093 0.25665 0.26643 0.30739 -0.10656 -0.19516 -0.01670 0.00449 0.00015 0.20740 -0.08473 -0.01759 -0.02870 0.02428 -0.02691 0.02156 -0.09760 0.04295 0.00568 0.01473 -0.00020 -0.00729 0.00489 -0.00491 0.00170 -0.06364 0.01177 -0.04320 -0.01982 0.00914 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74116 1.22718 0.97967 1.00761 1.09314 0.91237 1.79215 1.78825 1.81101 0.21226 0.21504 0.20979 0.61357 0.52686 0.85031 0.41204 0.58675 0.96564 0.74125 1.22705 0.98086 1.00401 1.20032 0.60792 1.79377 1.79715 1.79518 0.20898 0.21103 0.21020 0.66283 0.67504 0.66343 0.23474 0.59160 0.40786 1.13266 0.85925 0.96226 0.96446 1.08745 1.10799 1.13138 0.45900 0.42610 0.48079 1.13290 0.85886 0.98549 1.01584 0.90311 1.12170 1.22195 0.32604 0.46009 0.50424 1.13287 0.85892 0.98180 1.01719 1.07608 1.19246 0.98292 0.41769 0.49349 0.37158 1.15927 0.83113 0.82897 0.66896 0.95773 0.96431 1.11293 0.09440 0.13485 0.31704 1.17434 0.81425 0.73574 0.63635 0.90822 0.81273 0.91106 0.07879 0.10200 0.19176 1.17435 0.81429 0.73586 0.62276 0.81685 0.88712 0.92454 0.06822 0.13346 0.17870 1.17429 0.81425 0.72470 0.63337 0.85656 0.87244 0.93320 0.09004 0.10875 0.23567 1.17430 0.81427 0.72601 0.62765 0.91263 0.84840 0.89785 0.19875 0.07583 0.17058 1.17433 0.81421 0.73447 0.63220 0.80933 0.94344 0.88323 0.07517 0.18021 0.11489 1.17439 0.81418 0.71971 0.80134 0.79344 0.90339 0.93334 0.11022 0.25214 0.24010 0.50684 0.22418 0.50959 0.23127 0.51126 0.25588 0.51307 0.26047 0.51287 0.25028 0.51395 0.26116 0.51361 0.25198 0.51374 0.25613 0.51310 0.25407 0.50423 0.18989 0.50326 0.18825 0.50391 0.21567 0.47633 0.15619 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.055206 0.986749 -0.611339 -0.530215 -0.524997 -0.069588 -0.365229 -0.356149 -0.443269 -0.446268 -0.361486 -0.742239 0.268980 0.259140 0.232861 0.226464 0.236852 0.224885 0.234412 0.230132 0.232829 0.305877 0.308487 0.280420 0.367485 0.00000 -2.65368537e+00 -7.94468378e-01 9.96518917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7450 -2.0193 2.5329 7.4825 -92.2152 -83.3344 -91.3950 0.5492 6.2722 3.9042 -3.2337 5.6472 -2.4135 0.5492 6.2722 3.9042 -127.1163 -19.0654 21.8489 -17.3631 -18.5374 21.4532 -20.9529 -10.6538 18.1991 16.6970 -3172.5665 -873.8698 -416.8925 -195.0265 106.1482 -91.9249 116.3293 58.3572 102.2022 -671.3753 -574.7773 -220.6564 66.6683 48.5932 -37.5743 0 -1312.0040347 6.69E-9 1.129E-5 -2.404148,4.1985186,-1.7943706,0.4082927,4.6632493,2.902674 C01 [X(C6H13N1O3S2)] -2.6536854 -0.7944684 0.9965189 @ -0.000000008 -0.000018802 -0.000002096 -0.000008161 0.000038330 -0.000037129 0.000014032 -0.000010807 -0.000007734 -0.000020765 -0.000010694 -0.000002532 0.000000242 0.000009009 -0.000006037 0.000017404 0.000025680 -0.000011603 -0.000006995 -0.000013667 0.000003231 0.000001293 -0.000003867 0.000006850 -0.000005801 -0.000005765 0.000006609 -0.000007842 0.000002515 0.000013858 -0.000008942 -0.000001949 0.000031407 0.000010273 -0.000013670 -0.000022734 0.000004055 0.000004317 0.000013879 0.000006138 0.000002426 0.000003643 0.000008470 -0.000003651 0.000006518 0.000001819 -0.000002457 -0.000000110 -0.000007518 0.000005528 0.000011079 0.000002511 -0.000002172 0.000013549 -0.000003288 0.000003497 0.000008798 -0.000005242 0.000007191 0.000008986 -0.000000296 -0.000005173 -0.000010455 0.000007046 -0.000003520 -0.000002412 -0.000004908 0.000001256 -0.000006260 0.000003082 -0.000000412 -0.000007703 0.000003402 -0.000003141 -0.000011602 198.19909999999993 AuxInfo=1/0/N:9,10,7,8,11,12,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:25S1S3OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000288590 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.19909999999993 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:25S1S3OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6351.inp" -scrdir="/scratch/" chk=000288590-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 000288590 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 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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| 0.000157 0.000053 0.147502 0.034159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.4728228545 162 364 162 56 56 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 0 198.19909999999993 AuxInfo=1/0/N:9,10,7,8,11,12,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:25S1S3OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.622612 0.000000 3.693216 1.942038 0.000000 3.597079 1.621245 2.862578 0.000000 3.455615 1.626290 2.808852 2.790284 0.000000 4.117439 4.251597 3.825671 5.856402 3.936371 0.000000 4.804286 4.083000 3.517729 5.610439 3.420838 1.479385 0.000000 5.098502 5.597115 5.299724 7.216519 5.110660 1.474176 2.459710 0.000000 6.196409 5.588190 4.992635 7.096230 4.732500 2.369510 1.545095 2.441218 0.000000 6.148747 6.153612 5.865095 7.746153 5.299377 2.385621 2.432292 1.551111 1.554527 0.000000 2.883624 3.530145 3.264817 5.065342 3.732374 1.445402 2.562255 2.571296 3.768618 3.762764 0.000000 1.856965 3.207671 3.823728 4.670078 3.310369 2.505874 3.415761 3.291473 4.611853 4.351865 1.584470 0.000000 4.501055 3.521381 3.429446 5.009492 2.518372 2.145491 1.110295 3.096062 2.217406 2.935445 2.907156 3.258040 0.000000 4.983202 3.896175 2.850175 5.291947 3.519155 2.130233 1.107384 3.312063 2.241055 3.400164 2.830938 3.903542 1.772856 0.000000 5.711568 6.335655 5.792093 7.932706 6.027884 2.133392 3.168801 1.112090 2.993248 2.218013 3.022168 4.001910 4.002367 3.792103 0.000000 4.830930 5.761502 5.790609 7.361743 5.286184 2.143049 3.261347 1.110252 3.376706 2.226979 2.782750 2.999805 3.627687 4.175926 1.785659 0.000000 6.826481 5.918932 5.439198 7.333212 4.834435 3.320736 2.210538 3.409923 1.102261 2.224298 4.656736 5.317673 2.454332 2.791422 4.037135 4.219699 0.000000 6.824551 6.205685 5.287741 7.677976 5.536333 2.838025 2.187865 2.866046 1.105264 2.198118 4.178143 5.288321 3.092195 2.454551 3.017459 3.933951 1.788077 0.000000 7.151973 7.238436 6.849589 8.831985 6.393206 3.313053 3.405622 2.218110 2.228751 1.102512 4.670839 5.328719 3.990474 4.260397 2.435481 2.808076 2.746031 2.469342 0.000000 6.103693 6.119739 6.161376 7.678052 5.066669 2.905119 2.849672 2.189157 2.193699 1.105180 4.134255 4.328409 2.936778 3.926069 3.075453 2.407841 2.457111 3.090247 1.786814 0.000000 3.290990 4.408412 4.009595 5.843425 4.796178 2.110276 3.430765 2.799657 4.422842 4.229856 1.106232 2.201510 3.941669 3.636463 2.874636 2.909550 5.416744 4.650669 4.969090 4.727194 0.000000 2.881791 2.896958 2.239379 4.337833 3.404093 2.074816 2.659685 3.444778 4.065860 4.440379 1.104041 2.214946 2.960698 2.497568 3.833555 3.826059 4.868118 4.374719 5.371985 4.852315 1.788400 0.000000 2.444526 3.104886 3.975235 4.592544 2.680043 2.606458 3.130126 3.323908 4.250797 4.018646 2.235011 1.105305 2.663447 3.780455 4.253848 3.045134 4.768969 5.101195 5.058855 3.762676 3.087750 2.768974 0.000000 2.406183 4.259289 4.881737 5.646123 4.328018 2.996199 4.143592 3.320502 5.110844 4.520118 2.205224 1.105819 4.084026 4.752675 3.924212 2.701500 5.872938 5.767175 5.371907 4.458357 2.368343 3.069882 1.796905 0.000000 4.312375 2.418921 1.001722 2.745779 3.467292 4.799200 4.440801 6.272426 5.865964 6.821192 4.194950 4.721792 4.345592 3.666181 6.712866 6.778767 6.255766 6.084157 7.785963 7.132640 4.842613 3.128927 4.900892 5.765102 0.000000 C6H13NO3S2 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 0 198.19909999999993 AuxInfo=1/0/N:9,10,7,8,11,12,6,1;3,4,5,2/E:(1,2)(3,4);(2,3)/CRV:8.1;2.1,3.1,4.3/rA:25S1S3OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8s9;s6;s1s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1339974 0.3961282 0.3334613 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= 5671 NPrTT= 27317 LenC2= 5166 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1311.33684417302 -1311.57745170477 -0.240607531748 -1310.57951619826 0.997935506505 -1310.17203336042 0.407482837847 -1310.17204141681 -0.000008056395 -1308.75775403706 1.414287379751 -1302.24326298473 6.514491052328 -1308.87193620800 -6.628673223267 -1310.70969030868 -1.837754100676 -1311.19878599363 -0.489095684953 -1311.68587557428 -0.487089580648 -1311.83667604941 -0.150800475134 -1311.75250645628 0.084169593130 -1311.95560110150 -0.203094645221 -1311.97625070468 -0.020649603176 -1311.99682823246 -0.020577527784 -1311.99665251686 0.000175715597 -1311.99952619051 -0.002873673646 -1312.00368685113 -0.004160660622 -1312.00387832743 -0.000191476296 -1312.00404151361 -0.000163186183 -1312.00404487426 -0.000003360651 -1312.00404503706 -0.000000162797 -1312.00404506416 -0.000000027099 -1312.00404506735 -0.000000003194 -1312.00404506831 -0.000000000956 -1312.00404506845 -0.000000000146 -1312.00404506847 -0.000000000014 -1312.00404506846 0.000000000009 -1312.00404507 29 1.307417819930e+03 -5.045490020135e+03 1.452595332282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338959. 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= 13203 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= 7.61D-15 1.28D-09 XBig12= 6.03D+04 2.43D+02. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.61D-15 1.28D-09 XBig12= 3.58D+04 2.73D+01. 75 vectors produced by pass 2 Test12= 7.61D-15 1.28D-09 XBig12= 7.74D+01 1.16D+00. 75 vectors produced by pass 3 Test12= 7.61D-15 1.28D-09 XBig12= 6.52D-02 3.24D-02. 44 vectors produced by pass 4 Test12= 7.61D-15 1.28D-09 XBig12= 1.29D-05 3.23D-04. 7 vectors produced by pass 5 Test12= 7.61D-15 1.28D-09 XBig12= 1.13D-09 5.15D-06. 3 vectors produced by pass 6 Test12= 7.61D-15 1.28D-09 XBig12= 1.95D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.584 9.803 149.052 6.898 -3.065 96.860 2900.692 68.275 504.669 323.862 14.347 272.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.900S 2018-04-14T10:40:03.000+02:00 -88.27986 -88.09989 -18.78509 -18.78320 -18.78252 -14.04149 -9.95387 -9.94990 -9.94517 -9.93720 -9.92053 -9.91525 -7.87101 -7.69857 -5.89151 -5.88979 -5.88660 -5.72149 -5.71923 -5.70716 -0.97973 -0.89575 -0.89049 -0.88483 -0.75450 -0.71300 -0.68645 -0.63700 -0.60933 -0.56042 -0.55181 -0.53009 -0.47478 -0.46205 -0.45282 -0.44295 -0.41035 -0.40584 -0.39737 -0.38758 -0.38294 -0.37420 -0.36256 -0.35074 -0.34082 -0.32789 -0.32384 -0.31616 -0.30502 -0.26985 -0.25997 -0.25346 -0.24922 -0.24646 -0.21429 -0.19001 -0.17960 -0.09347 -0.03205 -0.00436 0.02207 0.05550 0.06468 0.06964 0.08181 0.08347 0.09257 0.10783 0.11494 0.12505 0.12869 0.13814 0.15295 0.16856 0.17392 0.19167 0.19583 0.20145 0.21203 0.21994 0.22872 0.24238 0.26670 0.26905 0.27341 0.29069 0.31476 0.32287 0.34387 0.35610 0.36485 0.37441 0.39026 0.40264 0.40936 0.42703 0.43950 0.44521 0.45989 0.47129 0.50267 0.51984 0.53595 0.58339 0.59104 0.60963 0.62302 0.62945 0.64415 0.68229 0.69341 0.72938 0.74432 0.74664 0.76726 0.78466 0.81448 0.82454 0.85807 0.88212 0.88712 0.90062 0.92935 0.95922 0.97894 1.00178 1.02431 1.04854 1.06722 1.08240 1.11057 1.15201 1.17598 1.18915 1.22401 1.23625 1.29362 1.35985 1.37156 1.38851 1.45174 1.56281 5.01272 5.04013 5.06210 5.12109 5.14701 5.18144 7.12699 7.34210 22.44397 22.51038 22.55489 22.58747 22.61766 22.64650 31.45529 41.35090 41.38003 41.45161 191.31520 191.56879 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.055311 0.986676 -0.611338 -0.530210 -0.524969 -0.069523 -0.365378 -0.356336 -0.443075 -0.446395 -0.361418 -0.742337 0.268985 0.259147 0.232897 0.226514 0.236843 0.224863 0.234458 0.230164 0.232840 0.305861 0.308502 0.280421 0.367498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O N C C C C C C 0.055311 0.986676 -0.243840 -0.530210 -0.524969 -0.069523 0.162753 0.103075 0.018631 0.018227 0.177283 -0.153414 0.00000 2.78071719e+00 6.35476027e-01 7.26355743e-01 2.65584039e+02 9.80349098e+00 1.49051811e+02 6.89767747e+00 -3.06537350e+00 9.68596497e+01 -4.9800 -0.0021 -0.0007 0.0017 3.6418 11.1692 21.3263 41.9645 60.6612 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 16.9885 41.8620 60.2806 72.6166 90.3621 106.8777 131.7811 142.5160 158.4314 165.7132 185.2961 225.1929 227.8149 268.8136 292.1653 316.8995 357.5969 395.6424 473.4960 573.7952 594.7299 682.0087 762.3603 814.1001 819.8366 848.9924 857.0887 886.9545 895.6234 904.6362 912.7722 947.5706 990.0843 995.1200 1050.6981 1094.9209 1097.5844 1143.6597 1158.8102 1194.2113 1207.6099 1226.2028 1234.3992 1249.6197 1286.0671 1303.1439 1308.1387 1338.7066 1349.7680 1384.5474 1402.9890 1470.0410 1472.7466 1474.4768 1481.8947 1488.9539 2930.7668 2960.4885 2975.2768 2992.9513 2997.8427 3009.2877 3016.8334 3024.1824 3058.8162 3079.3562 3083.9900 3096.6820 3473.4515 5.5349 3.4980 3.6826 6.8296 11.4294 5.4023 2.7563 4.3594 2.3986 1.8764 4.2187 3.5788 1.8298 5.7566 5.8640 3.2607 2.6618 16.5900 17.9933 1.8606 3.9449 2.6657 1.8615 1.7669 14.4827 2.0612 2.0772 2.7381 5.0633 1.8275 1.8985 1.6724 1.5618 1.7473 2.0750 1.5008 1.5977 1.3583 1.3444 1.7793 1.3505 1.2072 1.2467 2.0733 1.2815 1.3637 1.2389 1.3588 1.5425 1.3553 1.0783 1.0863 1.0870 1.0791 1.0855 1.0895 1.0607 1.0631 1.0977 1.0603 1.0563 1.0788 1.0640 1.0840 1.1036 1.1073 1.1003 1.1047 1.0665 0.0009 0.0036 0.0079 0.0212 0.0550 0.0364 0.0282 0.0522 0.0355 0.0304 0.0853 0.1069 0.0560 0.2451 0.2949 0.1929 0.2005 1.5300 2.3768 0.3609 0.8221 0.7305 0.6374 0.6899 5.7353 0.8753 0.8990 1.2691 2.3929 0.8811 0.9319 0.8847 0.9020 1.0195 1.3496 1.0601 1.1340 1.0467 1.0637 1.4951 1.1604 1.0694 1.1192 1.9075 1.2488 1.3644 1.2490 1.4347 1.6558 1.5307 1.2505 1.3831 1.3891 1.3822 1.4045 1.4231 5.3677 5.4899 5.7252 5.5962 5.5930 5.7560 5.7055 5.8413 6.0835 6.1862 6.1660 6.2416 7.5811 0.9180 1.4243 1.3067 0.6649 4.1670 6.8438 2.9834 16.5867 41.1065 59.4757 2.9703 18.3043 1.0001 4.2100 20.3881 10.4847 2.2404 54.2457 133.8227 1.8787 1.6012 19.5230 18.9042 20.0236 101.7006 7.2965 5.3053 47.8256 26.9461 1.9788 2.2196 5.8873 6.6296 77.6902 5.4526 4.6595 5.4381 11.0649 1.2491 35.8699 4.6361 1.1195 8.7805 7.6127 0.6754 6.1593 0.0782 62.5686 46.0065 5.0843 10.3726 11.5139 24.6838 18.6657 10.9317 2.0268 62.9301 2.6303 18.6469 34.3374 11.3620 15.4897 40.0213 27.6651 1.7780 5.6494 38.3004 37.9971 46.0867 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.03 0.00 0.09 -0.01 -0.02 0.28 -0.07 -0.10 0.11 -0.09 0.10 0.01 0.08 -0.13 -0.07 0.05 0.01 -0.17 0.04 0.08 -0.03 -0.06 -0.03 -0.20 -0.08 0.08 -0.11 -0.15 0.01 0.00 0.15 0.03 -0.02 0.12 0.02 -0.20 0.04 0.10 -0.22 0.12 0.11 0.00 -0.06 -0.05 0.03 -0.07 -0.07 -0.27 -0.12 0.12 -0.21 -0.07 0.09 -0.11 -0.22 0.00 -0.12 -0.18 0.01 0.08 0.16 -0.03 -0.02 0.21 0.09 0.02 0.13 0.02 -0.07 0.14 0.03 0.33 -0.10 -0.05 -0.04 0.01 0.01 -0.04 0.01 0.02 0.07 -0.02 -0.04 -0.04 0.00 0.13 -0.11 0.02 -0.05 -0.01 0.00 -0.13 0.01 0.01 -0.18 0.05 -0.01 0.07 0.05 -0.02 0.07 0.18 -0.02 0.21 -0.01 -0.02 -0.10 -0.04 0.01 -0.06 0.17 0.05 -0.30 -0.15 0.01 -0.28 -0.10 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