Gaussian 09 GINC-KIMIK2022 CBGUSER 000237348 EM64L-G09RevD.01 10-Jan-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 364.33319999999986 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26863.inp" -scrdir="/scratch/" chk=000237348.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 000237348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 4 5 12 13 22 30 23 31 10 11 10 11 18 19 14 16 15 17 18 24 19 25 20 26 21 27 22 23 22 28 23 29 1.4499 1.4501 1.7441 1.7416 1.7386 1.366 1.7467 1.3499 1.2178 1.217 1.2271 1.2317 1.4661 1.4636 1.3831 1.4083 1.3879 1.4082 1.4167 1.1027 1.4071 1.1006 1.388 1.1007 1.3921 1.1008 1.4066 1.4099 1.4094 1.0951 1.4015 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 22 23 6 6 8 7 7 9 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 10 10 14 11 11 15 16 16 22 17 17 23 2 2 18 3 3 19 1 1 1 1 1 1 2 3 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 30 31 8 18 18 9 19 19 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 14 22 22 15 23 23 22 28 28 23 29 29 18 20 20 19 21 21 121.3024 107.077 108.3277 108.1102 107.1865 103.447 102.7995 97.6534 123.8675 117.7013 118.4297 125.2728 119.0872 115.6379 120.8096 119.1541 119.9992 120.5676 119.0786 120.3164 120.21 121.2701 118.5186 118.9954 121.926 119.077 120.3252 119.6176 120.0536 120.8681 119.4143 119.7147 116.9427 123.3218 119.7354 121.1874 118.0107 120.8015 120.3227 119.6536 120.0221 119.3694 119.8365 120.7926 126.6881 113.9282 119.3828 115.6426 124.7338 119.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 12 12 30 30 31 31 6 6 8 8 7 7 9 9 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 10 10 14 14 11 11 15 15 16 16 28 28 17 17 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 23 23 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 18 20 19 21 14 22 14 22 15 23 15 23 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 10 22 10 22 11 23 11 23 22 28 22 28 23 29 23 29 2 20 2 20 3 21 3 21 2 18 2 18 3 19 3 19 -167.3005 10.4859 -35.0544 142.732 78.3891 -103.8245 -33.6513 144.133 -166.133 11.6513 79.7565 -102.4592 3.2891 -177.0614 -179.5162 0.6138 -4.9831 174.9062 175.4478 -4.6629 -1.7088 178.5089 178.7954 -0.9868 179.6818 0.0977 1.914 -177.67 -179.0955 0.2114 -1.2908 178.016 179.7353 0.2125 1.9785 -177.5443 -179.2967 0.08 -1.5067 177.87 178.2918 -1.6017 -2.1128 177.9937 178.7991 -1.4247 -1.6643 178.1119 0.3408 179.8643 -178.963 0.5605 0.4201 179.9754 -178.9548 0.6006 0.3953 -179.2371 -179.7183 0.6493 0.2704 -179.8525 -179.5127 0.3644 -179.7088 -0.0314 0.7695 -179.5531 -179.9935 0.1413 0.4555 -179.4097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 13861 NPrTT= 69882 LenC2= 11233 LenP2D= 34574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00773 0.00894 0.01109 0.01549 0.01575 0.01717 0.01749 0.01760 0.01789 0.01833 0.01851 0.02046 0.02056 0.02065 0.02082 0.02108 0.02132 0.02136 0.02138 0.02157 0.02186 0.03379 0.06169 0.09470 0.09821 0.10316 0.10433 0.13135 0.13418 0.15415 0.15992 0.15994 0.16001 0.16022 0.16190 0.17489 0.18087 0.20002 0.20838 0.22415 0.22534 0.23490 0.23806 0.24667 0.24801 0.24873 0.24938 0.24962 0.25004 0.25084 0.25196 0.25654 0.27110 0.27906 0.28546 0.31030 0.31196 0.31884 0.33420 0.33605 0.33640 0.33789 0.34232 0.34735 0.36131 0.37208 0.39586 0.39981 0.41061 0.42206 0.43295 0.43845 0.44205 0.45568 0.46247 0.46534 0.47681 0.49014 0.57159 0.67963 0.85897 0.87141 0.91623 0.95682 0.95953 0.98488 RFO step: Lambda=-3.24068303D-07. 1 2 0.00076864 0.00000078 0.00000068 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.08858 3.09051 3.58085 3.58108 3.40110 2.69057 3.43292 2.64307 2.42639 2.43717 2.48740 2.44788 2.78432 2.79214 2.62303 2.66723 2.63026 2.66025 2.68625 2.06818 2.67457 2.06867 2.64597 2.06932 2.65261 2.06941 2.71435 2.69787 2.70200 2.06781 2.69481 2.06967 2.17527 1.84966 1.86544 1.86311 1.84668 1.83943 1.58451 1.62752 2.11545 2.07562 2.09210 2.16393 2.06720 2.05205 2.06697 2.06483 2.14931 2.07335 2.06215 2.14566 2.06407 2.12925 2.08953 2.05796 2.14057 2.08434 2.06007 2.10067 2.12202 2.06338 2.09873 2.12067 2.00788 2.16108 2.11423 2.03098 2.12590 2.12630 2.12940 2.08996 2.06382 2.12491 2.07477 2.08349 2.21488 2.01949 2.04880 2.13900 2.09646 2.04769 -2.73208 0.34258 -0.38094 2.69372 1.57737 -1.63116 -0.41550 2.65991 -2.76616 0.30925 1.54715 -1.66063 0.01108 -3.12379 -3.13089 0.01912 -0.02257 3.11962 3.12406 -0.01693 -0.01950 3.12356 3.12639 -0.01374 3.10643 -0.00716 0.03523 -3.07836 -3.10008 0.01076 -0.02880 3.08204 3.10607 -0.00843 0.03401 -3.08049 -3.09960 0.01194 -0.02712 3.08442 3.12502 -0.01716 -0.04392 3.09709 3.12582 -0.01724 -0.04196 3.09816 0.00388 3.13956 -3.10657 0.02911 0.00286 3.13866 -3.10828 0.02752 0.00049 3.13525 -3.14047 -0.00570 0.00157 3.13496 -3.13848 -0.00508 -3.13524 0.01241 0.01217 -3.12337 -3.13719 0.01239 0.01021 -3.12339 0.00005 0.00007 0.00009 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00009 0.00003 -0.00012 -0.00009 -0.00001 -0.00004 0.00000 -0.00002 0.00003 -0.00006 0.00005 0.00000 0.00009 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00007 0.00007 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00005 0.00007 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 0.00002 0.00003 -0.00009 -0.00012 -0.00004 -0.00004 -0.00008 -0.00006 -0.00008 -0.00001 0.00001 -0.00003 -0.00003 0.00003 -0.00007 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00011 0.00006 0.00004 -0.00012 0.00012 -0.00018 0.00015 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00011 -0.00010 -0.00001 0.00010 -0.00008 -0.00003 0.00005 0.00004 -0.00008 0.00007 0.00005 -0.00012 -0.00001 -0.00006 0.00007 -0.00002 -0.00005 0.00007 0.00007 0.00000 -0.00006 0.00003 0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00060 -0.00060 -0.00061 -0.00061 -0.00067 -0.00067 -0.00069 -0.00077 -0.00069 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-0.00002 0.00013 -0.00006 0.00005 0.00001 0.00007 0.00004 0.00008 0.00007 -0.00001 -0.00002 0.00001 -0.00003 -0.00008 0.00006 -0.00001 0.00004 0.00015 -0.00020 0.00061 -0.00007 0.00007 -0.00008 0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00000 0.00007 -0.00011 -0.00001 0.00011 -0.00005 0.00005 0.00001 -0.00011 0.00004 0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00010 0.00013 -0.00003 -0.00007 0.00012 -0.00005 -0.00004 -0.00003 0.00007 -0.00013 0.00000 0.00013 0.00004 -0.00008 0.00004 -0.00002 -0.00010 0.00012 -0.00030 -0.00028 -0.00032 -0.00030 -0.00023 -0.00021 0.00045 0.00040 0.00045 0.00040 0.00043 0.00038 0.00021 -0.00001 -0.00279 -0.00269 -0.00066 -0.00077 -0.00078 -0.00088 -0.00179 -0.00146 -0.00140 -0.00107 -0.00006 -0.00011 -0.00008 -0.00012 0.00013 0.00015 0.00015 0.00016 -0.00007 0.00013 -0.00001 0.00019 0.00004 -0.00007 -0.00002 -0.00013 -0.00028 -0.00017 -0.00023 -0.00013 0.00055 0.00022 0.00036 0.00002 0.00004 -0.00005 0.00003 -0.00007 -0.00015 0.00002 -0.00004 0.00013 0.00023 0.00046 0.00012 0.00035 -0.00062 -0.00073 -0.00027 -0.00037 -0.00008 -0.00028 0.00001 -0.00019 0.00024 0.00034 0.00006 0.00016 3.08867 3.09063 3.58113 3.58131 3.40125 2.69070 3.43290 2.64305 2.42653 2.43724 2.48732 2.44782 2.78425 2.79203 2.62304 2.66717 2.63034 2.66012 2.68632 2.06816 2.67471 2.06861 2.64602 2.06933 2.65268 2.06945 2.71443 2.69794 2.70199 2.06779 2.69481 2.06963 2.17520 1.84972 1.86543 1.86315 1.84683 1.83922 1.58512 1.62745 2.11552 2.07554 2.09212 2.16388 2.06724 2.05206 2.06690 2.06483 2.14938 2.07325 2.06214 2.14577 2.06402 2.12930 2.08953 2.05785 2.14061 2.08440 2.06008 2.10066 2.12202 2.06344 2.09868 2.12066 2.00778 2.16121 2.11420 2.03091 2.12602 2.12625 2.12936 2.08992 2.06389 2.12478 2.07477 2.08363 2.21492 2.01941 2.04884 2.13897 2.09637 2.04782 -2.73237 0.34230 -0.38126 2.69341 1.57714 -1.63137 -0.41504 2.66031 -2.76571 0.30965 1.54758 -1.66024 0.01129 -3.12380 -3.13369 0.01643 -0.02323 3.11886 3.12328 -0.01782 -0.02129 3.12210 3.12499 -0.01480 3.10637 -0.00727 0.03515 -3.07849 -3.09995 0.01091 -0.02865 3.08221 3.10599 -0.00830 0.03400 -3.08030 -3.09956 0.01187 -0.02714 3.08429 3.12474 -0.01734 -0.04415 3.09696 3.12637 -0.01702 -0.04161 3.09819 0.00392 3.13951 -3.10655 0.02905 0.00271 3.13869 -3.10833 0.02766 0.00072 3.13571 -3.14035 -0.00535 0.00094 3.13424 -3.13875 -0.00546 -3.13532 0.01213 0.01218 -3.12355 -3.13695 0.01273 0.01028 -3.12323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.003366 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.457967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 4 5 12 13 22 30 23 31 10 11 10 11 18 19 14 16 15 17 18 24 19 25 20 26 21 27 22 23 22 28 23 29 1.6344 1.6354 1.8949 1.895 1.7998 1.4238 1.8166 1.3987 1.284 1.2897 1.3163 1.2954 1.4734 1.4775 1.388 1.4114 1.3919 1.4077 1.4215 1.0944 1.4153 1.0947 1.4002 1.095 1.4037 1.0951 1.4364 1.4277 1.4298 1.0942 1.426 1.0952 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 4 4 4 5 5 12 22 23 6 6 8 7 7 9 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 10 10 14 11 11 15 16 16 22 17 17 23 2 2 18 3 3 19 1 1 1 1 1 1 2 3 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 30 31 8 18 18 9 19 19 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 14 22 22 15 23 23 22 28 28 23 29 29 18 20 20 19 21 21 124.634 105.9775 106.8817 106.7483 105.8071 105.3915 90.7855 93.2501 121.2062 118.9244 119.8687 123.9839 118.4421 117.5735 118.4287 118.3062 123.1463 118.7945 118.1526 122.9373 118.2625 121.9971 119.7211 117.9127 122.6456 119.4238 118.0333 120.3597 121.5828 118.2232 120.2482 121.5055 115.0431 123.8206 121.1364 116.3666 121.8053 121.8281 122.0056 119.7456 118.2479 121.7481 118.8756 119.3754 126.903 115.7084 117.3875 122.5555 120.1186 117.3242 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 4 4 5 5 13 13 4 4 5 5 12 12 30 30 31 31 6 6 8 8 7 7 9 9 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 10 10 14 14 11 11 15 15 16 16 28 28 17 17 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 23 23 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 18 20 19 21 14 22 14 22 15 23 15 23 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 10 22 10 22 11 23 11 23 22 28 22 28 23 29 23 29 2 20 2 20 3 21 3 21 2 18 2 18 3 19 3 -156.5364 19.6283 -21.8262 154.3385 90.3769 -93.4584 -23.8061 152.4017 -158.4893 17.7186 88.6453 -95.1469 0.6347 -178.98 -179.3869 1.0955 -1.2933 178.7412 178.9952 -0.9703 -1.1173 178.9668 179.129 -0.787 177.9854 -0.4104 2.0187 -176.3771 -177.6215 0.6168 -1.6501 176.5881 177.9645 -0.4832 1.9487 -176.499 -177.5939 0.684 -1.5539 176.724 179.0502 -0.9833 -2.5164 177.4502 179.0962 -0.9878 -2.4044 177.5116 0.222 179.8837 -177.9935 1.6681 0.1637 179.8321 -178.0915 1.5769 0.0278 179.6368 -179.9356 -0.3267 0.0898 179.6201 -179.8216 -0.2913 -179.6362 0.7109 0.6973 -178.9557 -179.7479 0.7098 0.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33319999999986 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283981 0.000000 6.285797 9.973111 0.000000 1.449915 6.791786 6.868361 0.000000 1.450119 6.912264 6.859981 2.527821 0.000000 5.189112 4.469436 8.243028 6.464424 4.993912 0.000000 5.343506 8.409294 4.078016 5.154011 6.595604 8.563356 0.000000 6.287639 2.824586 9.553290 7.298253 6.412227 2.157394 9.177043 0.000000 6.279116 9.571385 2.238668 6.460844 7.250078 8.880198 2.174684 9.798696 0.000000 5.176009 3.255089 8.590618 6.282603 5.240807 1.217764 8.356822 1.227136 8.927472 0.000000 5.223348 8.650308 2.867121 5.308813 6.308887 8.189730 1.216974 9.038788 1.231687 8.148777 0.000000 1.744067 4.542511 6.915339 2.574722 2.591705 4.063770 5.705084 4.737801 6.776161 3.737838 5.708410 0.000000 1.741550 6.930281 4.544387 2.592932 2.574548 5.493887 4.171507 6.762526 4.692745 5.631459 3.759501 2.736316 0.000000 2.725061 4.098441 7.178801 3.850852 3.009841 2.682386 6.575458 3.567202 7.351989 2.457387 6.413772 1.383145 3.411082 0.000000 2.723574 7.172436 4.009622 3.002231 3.851324 6.394576 2.787626 7.399098 3.575101 6.372783 2.500996 3.424012 1.387930 4.265748 0.000000 2.723642 3.961720 7.599208 2.870117 3.796043 4.912850 5.623711 5.003368 7.056796 4.264792 5.913252 1.408312 3.662669 2.417497 3.900873 0.000000 2.720250 7.643252 4.061789 3.802562 2.870875 5.352607 4.970736 6.962334 4.883925 5.782019 4.244288 3.648299 1.408179 3.868341 2.425373 4.799559 0.000000 4.043093 2.814825 8.053078 4.991177 4.390855 2.300472 7.274744 2.316943 8.113350 1.466070 7.205622 2.427397 4.662215 1.416747 5.306608 2.800452 5.127441 0.000000 4.023683 8.052007 2.677723 4.375829 4.970172 7.049292 2.314111 8.126207 2.284586 7.130570 1.463642 4.656092 2.408208 5.281452 1.407062 5.150556 2.781162 6.232622 0.000000 4.019830 2.645156 8.425305 4.251228 4.942928 4.729777 6.416863 4.230252 7.840405 3.801029 6.755024 2.425687 4.833749 2.800829 5.003140 1.388035 5.850641 2.431101 6.111840 0.000000 4.024343 8.480777 2.793691 4.959553 4.254826 6.127547 4.740371 7.737929 4.063427 6.615305 3.753242 4.828527 2.435653 4.972302 2.823177 5.865322 1.392088 6.087648 2.430100 6.828454 0.000000 4.554390 1.738585 8.643604 5.152190 5.196059 3.596600 7.208406 2.826098 8.345423 2.528527 7.365850 2.810683 5.259245 2.441808 5.624778 2.426616 6.000310 1.406574 6.607614 1.409416 6.936515 0.000000 4.543026 8.670640 1.746701 5.195034 5.139003 6.938001 3.565282 8.289936 2.662174 7.247994 2.463389 5.248611 2.801962 5.589747 2.449341 6.015804 2.411595 6.587388 1.409887 6.944933 1.401495 7.210635 0.000000 2.902444 4.982852 6.977626 4.245154 2.718598 2.328165 6.987205 3.849523 7.481795 2.629634 6.644200 2.170777 3.399492 1.102661 4.485617 3.427330 3.453212 2.171349 5.372707 3.903039 4.552703 3.430715 5.409337 0.000000 2.911076 6.951145 4.842797 2.713704 4.251737 6.855974 2.493051 7.593161 3.929335 6.649318 2.715617 3.433755 2.180222 4.507328 1.100623 3.511549 3.435971 5.426006 2.167124 4.614202 3.923255 5.474766 3.437544 4.954343 0.000000 2.858568 4.803690 7.706886 2.437452 4.088922 5.985414 5.262308 6.088055 6.925606 5.365136 5.721575 2.174169 3.802154 3.410475 3.805391 1.100687 5.105557 3.901035 5.106622 2.160653 6.140542 3.425271 6.143929 4.333269 3.155765 0.000000 2.851362 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74087 1.22761 0.97472 1.00592 1.13926 0.44457 1.80041 1.80082 1.79999 0.20798 0.20675 0.20831 0.76206 0.76829 0.74743 0.44953 0.22113 0.45058 0.74100 1.22742 0.97663 1.00847 1.07589 0.88802 1.79675 1.80056 1.80152 0.21097 0.20942 0.21048 0.68265 0.74395 0.73985 0.50619 0.61070 0.67665 0.74114 1.22718 0.97958 1.00539 1.11014 0.88228 1.80007 1.79263 1.80230 0.21063 0.21100 0.21034 0.72142 0.63926 0.74892 0.61086 0.42632 0.69189 1.13252 0.85906 0.95548 1.02574 1.22409 1.03354 1.15786 0.43686 0.31623 0.40872 1.13252 0.85906 0.95543 1.02525 1.22576 1.03292 1.15687 0.43863 0.31596 0.40806 1.13260 0.85891 0.98383 0.90975 1.22314 0.97431 1.15111 0.37041 0.19129 0.36595 1.13260 0.85892 0.98348 0.90686 1.22980 0.94412 1.17441 0.38665 0.17523 0.37410 1.13256 0.85898 0.97469 0.91713 0.98493 1.33708 1.04193 0.23955 0.41130 0.31729 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AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.508754 0.000000 6.530274 10.577120 0.000000 1.634405 7.077970 7.177143 0.000000 1.635430 7.179663 7.121509 2.895542 0.000000 5.266699 4.627703 9.165613 6.655954 4.867015 0.000000 5.314740 9.070765 4.485055 4.948892 6.705118 9.397164 0.000000 6.485319 2.918012 10.390687 7.590684 6.518799 2.265512 10.036610 0.000000 6.463083 10.289375 2.660075 6.540696 7.552122 9.973000 2.282301 10.826298 0.000000 5.263463 3.344087 9.376930 6.468690 5.223432 1.283988 9.098973 1.316276 9.872193 0.000000 5.291122 9.300407 3.195818 5.279476 6.492129 9.090900 1.289694 9.921603 1.295363 8.937456 0.000000 1.894906 4.616030 7.309901 2.822576 2.837491 4.089021 5.939176 4.819929 7.170795 3.720665 6.011237 0.000000 1.895028 7.288329 4.636348 2.839237 2.820318 5.921021 4.115162 7.207099 4.775710 6.004830 3.733169 3.014622 0.000000 2.832253 4.198819 7.765454 4.063408 3.091278 2.701247 7.048888 3.654784 8.013127 2.442275 6.953772 1.388047 3.770013 0.000000 2.840665 7.699683 4.172011 3.112100 4.074460 7.028018 2.723742 8.049748 3.627548 6.941389 2.458393 3.759678 1.391873 4.737733 0.000000 2.849436 4.075360 7.849838 3.069128 4.088898 4.999746 5.720748 5.139957 7.259080 4.304289 6.059274 1.411440 3.816245 2.461966 4.109112 0.000000 2.844337 7.874748 4.136224 4.078179 3.053546 5.729093 5.007498 7.303603 5.062531 6.075391 4.297234 3.829102 1.407746 4.141721 2.459633 4.865781 0.000000 4.158789 2.899479 8.690489 5.195927 4.486505 2.376869 7.864189 2.415612 8.860614 1.473397 7.836756 2.411622 5.007678 1.421501 5.812423 2.834086 5.374705 0.000000 4.156655 8.626047 2.851235 4.499045 5.191912 7.846896 2.379401 8.894104 2.373385 7.825633 1.477535 4.993041 2.405164 5.810922 1.415323 5.337950 2.820994 6.812776 0.000000 4.152142 2.741585 8.757336 4.445632 5.203073 4.823785 6.696338 4.350567 8.180345 3.835456 7.049697 2.410462 5.027722 2.829634 5.301721 1.400187 5.934904 2.448896 6.405152 0.000000 4.152837 8.781589 2.816652 5.200950 4.435459 6.718867 4.816298 8.231538 4.251467 7.075596 3.814239 5.041675 2.412696 5.338158 2.829377 5.932312 1.403700 6.445732 2.437372 6.932363 0.000000 4.715612 1.799786 9.173358 5.382799 5.410069 3.707159 7.730493 2.928924 8.958296 2.567091 7.902663 2.821559 5.564780 2.489050 6.080058 2.475301 6.189399 1.436372 7.100518 1.429835 7.192849 0.000000 4.714061 9.153073 1.816626 5.413077 5.375539 7.738894 3.687665 9.003029 2.830356 7.913775 2.538652 5.563649 2.819928 6.098808 2.484458 6.166965 2.471939 7.121907 1.427651 7.169886 1.426030 7.630862 0.000000 2.963498 5.079145 7.672677 4.420194 2.654761 2.321631 7.501095 3.930734 8.248555 2.616649 7.252332 2.175857 3.798540 1.094431 4.982046 3.457368 3.835299 2.181981 5.970710 3.923383 5.059536 3.475125 6.036906 0.000000 2.988006 7.576315 5.024373 2.702865 4.451728 7.476088 2.348931 8.287326 3.924607 7.235734 2.635870 3.788949 2.186211 4.978230 1.094691 3.797623 3.459768 5.965837 2.173421 5.014149 3.923294 6.008614 3.466107 5.400847 0.000000 2.953441 4.922211 7.795618 2.598666 4.409109 6.058003 5.096735 6.222099 6.877333 5.397601 5.628143 2.180279 3.842337 3.443134 3.833506 1.095036 5.091060 3.928401 5.098131 2.183037 6.088822 3.473070 6.127808 4.348642 3.253160 0.000000 2.944169 7.854590 5.001850 4.389376 2.570127 5.112429 6.068807 6.920751 6.141792 5.652142 5.391100 3.863602 2.175803 3.876964 3.441459 5.104122 1.095086 5.146583 3.915426 6.106816 2.185447 6.165382 3.469619 3.302374 4.353750 5.483938 0.000000 5.011963 2.806649 9.356289 5.032651 6.175588 5.806911 6.886158 5.034353 8.513098 4.729292 7.395012 3.408158 5.824851 3.923793 5.890364 2.162919 6.826139 3.437752 6.947974 1.094237 7.749213 2.173194 7.833267 5.017339 5.446847 2.516805 7.089819 0.000000 5.001337 9.400769 2.940318 6.162279 5.003026 6.910644 5.802450 8.556585 4.937310 7.421432 4.712503 5.834657 3.404232 5.924069 3.924455 6.823726 2.157474 6.988520 3.434720 7.751988 1.095220 7.859420 2.182957 5.489410 5.018222 7.072294 2.505128 8.613909 0.000000 6.781728 1.423787 10.757652 7.614710 7.159107 3.688763 9.807357 1.629964 10.815257 2.462734 9.873039 4.929762 7.540198 4.117375 8.154534 4.784325 7.894632 2.695897 9.036433 3.647675 8.805285 2.310120 9.361894 4.754924 8.203031 5.774325 7.705204 4.019889 9.281618 0.000000 6.733369 10.774506 1.398654 7.629026 7.022480 8.788787 5.700592 10.203485 4.042094 9.174819 4.422487 7.510422 4.903046 7.743509 4.827700 8.255766 4.016545 8.683652 3.722388 9.132920 2.616686 9.358469 2.354668 7.469382 5.820215 8.356862 4.634779 9.848015 2.199218 10.771087 0.000000 0.3274143 0.0942183 0.0929567 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= 242 244 245 245 245 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13861 NPrTT= 69882 LenC2= 10964 LenP2D= 33427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.47D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 240 241 241 241 241 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2214.35585064750 -2212.91181948324 1.444031164259 -2211.61507416865 1.296745314592 -2214.69637381208 -3.081299643431 -2215.07351669679 -0.377142884705 -2215.07652413768 -0.003007440897 -2215.14525894887 -0.068734811187 -2215.16296628689 -0.017707338023 -2215.16493580203 -0.001969515139 -2215.16531834252 -0.000382540491 -2215.16539910271 -0.000080760190 -2215.16541122819 -0.000012125476 -2215.16543134944 -0.000020121255 -2215.16543543079 -0.000004081343 -2215.16543672798 -0.000001297190 -2215.16522409923 0.000212628745 -2215.16522423274 -0.000000133513 -2215.16522414268 0.000000090067 -2215.16522439025 -0.000000247569 -2215.16522446308 -0.000000072832 -2215.16522446950 -0.000000006419 -2215.16522446968 -0.000000000184 -2215.16522446976 -0.000000000076 -2215.16522446973 0.000000000025 -2215.16522446975 -0.000000000016 -2215.16522447 25 2.210744011200e+03 -9.947269963800e+03 3.160077452951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59072188e-01 -5.58748738e-01 -8.85378780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003151347 0.000210672 -0.104597285 -0.021923122 0.038974136 -0.018123041 0.032847828 -0.022749587 -0.027951607 0.054493547 0.154762039 0.091352675 -0.051374365 -0.155229960 0.092354788 0.029975772 -0.090230921 0.013185343 -0.018896315 0.094842600 0.015430896 -0.076929600 0.016599197 -0.052838230 0.062179761 -0.003415276 -0.050684027 0.039394174 0.048442886 0.033303126 -0.043286916 -0.038424098 0.036623030 -0.041813032 0.019821435 -0.033660732 0.041844013 -0.019578651 -0.035808278 -0.004705152 -0.018149414 -0.004159431 0.005521121 0.018089818 -0.004465510 0.010424219 0.011831666 0.006297627 -0.010332775 -0.011676926 0.006361914 0.018243928 0.000843667 0.015758154 -0.013846243 -0.004972906 0.012553617 0.005845046 0.006323228 0.005444167 -0.004056820 -0.005258875 0.004367585 -0.004019555 -0.007435175 -0.002809889 0.002134648 0.006074572 -0.002258643 -0.001338915 0.004532660 -0.000910130 0.000792348 -0.002818077 -0.000476964 -0.001292472 -0.003067171 -0.000826334 0.001127647 0.003234494 -0.000574141 -0.001157391 -0.001393126 -0.000821478 0.001020435 -0.001727366 -0.000798204 0.001793979 -0.008801146 0.001736579 -0.009514446 -0.029654396 0.006994423 0.155229960 0.038875096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2215.28794799041 -2215.28799113064 -0.000043140236 -2215.28799024935 0.000000881292 -2215.28799108982 -0.000000840471 -2215.28799145533 -0.000000365510 -2215.28799154548 -0.000000090145 -2215.28799154859 -0.000000003112 -2215.28799154889 -0.000000000300 -2215.28799154899 -0.000000000104 -2215.28799154906 -0.000000000065 -2215.28799154902 0.000000000040 -2215.28799155 11 2.207693212889e+03 -9.749182310264e+03 3.063384620615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.321983 -88.147302 -88.128486 -18.840787 -18.836414 -18.825768 -18.821676 -18.787497 -18.787483 -14.247530 -14.234298 -10.020935 -10.015260 -10.014000 -10.013962 -9.993862 -9.993747 -9.980280 -9.979051 -9.977196 -9.976487 -9.974589 -9.970122 -7.913927 -7.748298 -7.731374 -5.933736 -5.931802 -5.931126 -5.771361 -5.766028 -5.757749 -5.753853 -5.748050 -5.742377 -1.144282 -1.133146 -0.993631 -0.988089 -0.978272 -0.903215 -0.863893 -0.863507 -0.793140 -0.786763 -0.778194 -0.776933 -0.727109 -0.714656 -0.688683 -0.673985 -0.654513 -0.612875 -0.604666 -0.590075 -0.564988 -0.536640 -0.515943 -0.503153 -0.501926 -0.500087 -0.492997 -0.492817 -0.489393 -0.474698 -0.464826 -0.458383 -0.451283 -0.445337 -0.443144 -0.419141 -0.409197 -0.400514 -0.395423 -0.392882 -0.385814 -0.383682 -0.356997 -0.350406 -0.330100 -0.322019 -0.305000 -0.297371 -0.296214 -0.292815 -0.288792 -0.280967 -0.275671 -0.270343 -0.264510 -0.263341 -0.262434 -0.258991 -0.249887 -0.243102 -0.174254 -0.161319 -0.118672 -0.102425 -0.096090 -0.087306 -0.083273 -0.043386 -0.037529 -0.032582 -0.024686 -0.017187 -0.015468 0.027694 0.036871 0.039033 0.048180 0.054336 0.083146 0.087636 0.095844 0.109828 0.120928 0.127296 0.135006 0.140901 0.151207 0.156959 0.158466 0.183163 0.189130 0.193484 0.197842 0.210714 0.215677 0.228803 0.240511 0.255340 0.268406 0.271289 0.274549 0.278562 0.284359 0.289215 0.298829 0.300932 0.306671 0.312988 0.320748 0.331067 0.336352 0.337066 0.344068 0.349356 0.350191 0.361391 0.366637 0.370025 0.377365 0.379560 0.393384 0.404378 0.423346 0.426187 0.439108 0.443841 0.446162 0.456363 0.458812 0.467662 0.484466 0.494233 0.496847 0.508925 0.528359 0.534428 0.538556 0.542164 0.546291 0.549935 0.554034 0.557356 0.565775 0.576168 0.602578 0.605071 0.613579 0.634272 0.636666 0.643367 0.655319 0.660893 0.665107 0.682924 0.687454 0.694076 0.697249 0.713061 0.722465 0.732521 0.755092 0.763837 0.767947 0.775998 0.799341 0.809141 0.826617 0.840559 0.859805 0.870503 0.883819 0.897540 0.917280 0.926131 0.937628 0.946758 0.965965 0.974147 0.982681 0.994965 1.001892 1.017278 1.070466 1.089597 1.093712 1.098486 1.161084 1.171575 1.274488 1.281313 1.338620 1.347593 1.377995 1.395621 1.423801 1.493520 1.515787 1.534678 1.703632 1.726950 5.037058 5.044855 5.054764 5.085339 5.106028 5.113011 5.148876 5.154810 5.171446 7.355428 7.384906 7.460961 22.196229 22.238704 22.489130 22.503568 22.517304 22.528377 22.594654 22.605570 22.634546 22.642783 22.708904 22.730682 31.309143 31.322337 41.408643 41.417986 41.421730 41.429325 41.514737 41.533764 191.600431 191.634491 191.723640 121.098003 121.095959 121.095736 29.116744 29.116469 29.116583 29.116660 29.118836 29.118844 22.047058 22.046622 15.954815 15.954403 15.955586 15.956106 15.952666 15.952824 15.952953 15.952981 15.954308 15.954379 15.954814 15.954720 18.406237 18.392643 18.390039 17.468069 17.474640 17.475995 17.453275 17.460677 17.473546 17.451877 17.458472 17.469365 2.486608 2.491001 2.572432 2.805074 2.810007 2.831705 1.621610 1.601747 1.912638 1.821617 1.892407 1.870053 2.161711 2.004391 2.187108 1.988562 2.277766 1.596272 1.586662 1.954400 2.267374 2.053986 2.073939 1.637877 1.563003 1.701052 1.679837 1.728251 1.727293 2.063259 2.004427 2.270087 1.831894 1.381696 1.524995 2.366416 1.785029 1.340052 1.237376 1.569648 1.475987 1.549817 1.992250 1.970809 1.310069 1.386371 2.239800 1.400367 1.468215 2.368790 2.343777 2.340782 2.244557 2.558132 2.271442 2.342205 2.302738 2.459560 1.800304 1.826463 2.456356 2.433481 1.945343 1.608538 2.974489 1.870112 1.878358 2.079822 2.480023 2.504163 2.647019 2.399544 2.521277 2.208141 3.077981 2.033648 2.387219 2.986220 1.650395 1.618276 1.531162 2.031602 1.730495 1.644812 2.439697 1.840920 1.997022 2.244833 2.267505 1.685105 1.269934 1.686208 2.295567 1.495442 1.427875 1.330580 1.398797 1.648334 1.663226 2.145243 1.578990 1.986731 1.523022 1.564380 1.720612 1.628631 1.644576 1.792313 1.898028 1.734017 2.130275 1.689319 2.722779 1.952014 2.225348 1.628000 2.105178 1.863947 2.150175 2.064853 2.079684 2.352122 1.915991 2.510295 2.290678 2.214801 2.204500 2.144424 2.011518 2.400938 2.027387 2.415888 2.391340 2.333070 2.596417 3.038702 2.471154 2.778475 2.221951 2.835508 2.303203 2.740921 3.114782 2.389838 2.492651 2.265439 1.961965 2.536919 2.439895 2.592371 2.647542 2.573397 2.631196 2.533278 2.559017 2.404925 2.390169 2.340886 2.467164 2.500789 2.625280 2.662960 2.622243 2.672246 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0.05948 0.00516 -0.01099 -0.02945 -0.02836 0.00488 -0.02918 0.02031 -0.02020 0.00578 0.01403 0.00667 0.01147 -0.00070 0.00245 0.00090 -0.01187 -0.00316 -0.00506 0.00016 0.00267 -0.03275 0.02863 0.01241 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74101 1.22740 0.97771 1.00497 1.12238 0.65266 1.79767 1.79685 1.79726 0.20928 0.20772 0.20931 0.70789 0.71297 0.70012 0.47713 0.28570 0.49401 0.74105 1.22734 0.97768 1.00787 1.08127 0.90277 1.79503 1.80002 1.80139 0.21145 0.20926 0.21089 0.65603 0.73744 0.73170 0.48963 0.59819 0.72069 0.74112 1.22722 0.97922 1.00628 1.10596 0.89369 1.79906 1.79127 1.80335 0.21076 0.21132 0.21035 0.70856 0.61833 0.75966 0.61073 0.40559 0.74331 1.13287 0.85888 0.98111 1.01580 1.21333 0.90783 1.13660 0.47805 0.33810 0.44969 1.13287 0.85889 0.98078 1.01513 1.21411 0.89644 1.14820 0.48014 0.33203 0.45794 1.13277 0.85880 0.99413 0.93370 1.25272 0.93031 1.10124 0.40151 0.20898 0.35939 1.13277 0.85881 0.99260 0.93138 1.24802 0.92659 1.11003 0.41019 0.21327 0.36927 1.13275 0.85886 0.98498 0.94415 0.96349 1.30777 1.01980 0.26792 0.40829 0.33237 1.13279 0.85878 0.99367 0.93817 0.97042 1.32035 0.98742 0.26348 0.41401 0.30674 1.15966 0.83048 0.89232 0.65514 0.96531 0.97772 0.96438 0.17354 0.10992 0.23906 1.15965 0.83048 0.89265 0.64900 0.97214 0.97445 0.96728 0.18009 0.12476 0.23634 1.17442 0.81388 0.74228 0.57659 0.82654 0.92818 0.82388 0.06493 -0.04523 0.13879 1.17442 0.81388 0.74287 0.57409 0.82570 0.92956 0.82271 0.07068 -0.04371 0.13161 1.17436 0.81394 0.75508 0.58114 0.84533 0.98239 0.79410 0.07252 0.21553 0.12685 1.17436 0.81394 0.75567 0.57712 0.84245 0.98117 0.79757 0.08517 0.21770 0.12701 1.17442 0.81400 0.76029 0.55510 0.88334 0.92465 0.79606 0.12853 0.07426 0.13295 1.17441 0.81400 0.75924 0.55777 0.87723 0.92789 0.80123 0.13029 0.08021 0.12778 1.17433 0.81396 0.75787 0.36359 0.85120 0.84513 0.88538 -0.06184 -0.24390 0.04356 1.17435 0.81392 0.76277 0.37111 0.85405 0.84652 0.87900 -0.04190 -0.22155 0.04100 1.17439 0.81407 0.75716 0.52695 0.85597 0.94166 0.81365 0.00464 0.14854 0.13300 1.17438 0.81408 0.75423 0.51561 0.85764 0.93241 0.82353 -0.01406 0.13811 0.12452 1.17445 0.81396 0.73911 0.74621 0.85584 0.90449 0.79965 0.13098 0.12685 0.16850 1.17444 0.81394 0.73884 0.73821 0.84515 0.91452 0.80446 0.11163 0.13799 0.16139 0.49652 0.17385 0.49625 0.17345 0.50401 0.19913 0.50386 0.19880 0.51011 0.22140 0.51152 0.24044 0.44652 0.40382 0.49532 0.40890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H 0.877956 0.100294 0.174202 -0.512262 -0.516513 -0.173532 -0.192927 -0.220382 -0.185836 0.032477 0.013164 -0.044265 -0.041803 -0.361243 -0.372166 -0.243590 -0.250070 0.570722 0.520737 -0.170003 -0.120450 -0.460039 -0.440566 0.329628 0.330298 0.296863 0.297344 0.268491 0.248038 0.149658 0.095774 0.00000 -2.19729344e-01 -7.75987982e-01 -1.29915944e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5585 -1.9724 -3.3021 3.8867 -175.9301 -149.9539 -174.5538 -32.5639 1.6137 4.5999 -9.1175 16.8587 -7.7412 -32.5639 1.6137 4.5999 -49.7448 -33.7365 -37.2873 41.4125 -43.6034 42.8633 -4.6467 -10.5916 -11.0784 31.0027 -12115.5862 -2053.4695 -2092.3313 -77.1037 198.0024 219.6669 57.3974 70.8654 14.3422 -2324.5354 -2213.9475 -721.3772 77.9743 -61.3047 121.7485 0 -2215.2879915 7.692E-9 5.101E-5 -6.7786221,12.5340341,-5.755412,-24.2104528,1.1997761,3.4199162 C01 [X(C12H8N2O6S3)] -0.2197293 -0.775988 -1.2991594 @ 0.000019022 0.000001595 0.000051105 0.000015293 0.000027656 0.000009030 -0.000078670 -0.000006779 -0.000054232 0.000015187 0.000035437 0.000025678 -0.000023148 -0.000045741 0.000046356 0.000033885 -0.000083224 0.000024982 -0.000014945 0.000041147 -0.000038083 0.000094294 -0.000038109 0.000071528 -0.000054314 0.000036946 0.000063397 -0.000097931 0.000109587 -0.000088991 0.000062171 -0.000088195 0.000059640 -0.000064546 0.000045184 -0.000076082 0.000046486 -0.000112557 -0.000065091 0.000040398 -0.000021785 0.000038468 -0.000063499 0.000081323 0.000065524 0.000005599 -0.000033576 0.000019163 -0.000020586 0.000098912 0.000000478 -0.000085247 -0.000063190 -0.000042572 0.000142054 0.000066962 -0.000093459 -0.000036730 0.000035738 -0.000041918 0.000060923 -0.000076110 -0.000023911 0.000054263 0.000049028 0.000031841 -0.000061560 -0.000026235 -0.000030686 -0.000003404 0.000002848 -0.000003446 0.000004355 -0.000019021 -0.000004987 0.000006656 -0.000000468 0.000000452 -0.000011568 -0.000006849 0.000010741 0.000008031 -0.000007419 0.000005902 -0.000007572 0.000011551 0.000010900 -0.000031139 -0.000017925 -0.000018401 0.000046243 0.000003270 0.000046676 364.33319999999986 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237348 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H8N2O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.33319999999986 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27844.inp" -scrdir="/scratch/" chk=000237348-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000059 0.067542 0.026106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.925502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.8165373695 270 620 270 95 95 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33319999999986 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.508753 0.000000 6.530274 10.577120 0.000000 1.634405 7.077970 7.177144 0.000000 1.635430 7.179663 7.121509 2.895542 0.000000 5.266699 4.627703 9.165613 6.655954 4.867015 0.000000 5.314740 9.070765 4.485055 4.948892 6.705117 9.397164 0.000000 6.485320 2.918012 10.390688 7.590684 6.518799 2.265511 10.036611 0.000000 6.463082 10.289374 2.660076 6.540696 7.552121 9.973000 2.282300 10.826298 0.000000 5.263463 3.344087 9.376930 6.468690 5.223432 1.283988 9.098973 1.316276 9.872193 0.000000 5.291122 9.300406 3.195819 5.279476 6.492128 9.090899 1.289693 9.921603 1.295363 8.937456 0.000000 1.894907 4.616030 7.309902 2.822576 2.837491 4.089021 5.939176 4.819930 7.170795 3.720666 6.011236 0.000000 1.895027 7.288328 4.636348 2.839237 2.820317 5.921021 4.115162 7.207100 4.775710 6.004830 3.733169 3.014622 0.000000 2.832253 4.198819 7.765455 4.063408 3.091277 2.701247 7.048888 3.654785 8.013127 2.442276 6.953771 1.388047 3.770013 0.000000 2.840664 7.699682 4.172011 3.112100 4.074459 7.028017 2.723742 8.049748 3.627548 6.941389 2.458393 3.759677 1.391873 4.737732 0.000000 2.849435 4.075360 7.849838 3.069127 4.088897 4.999746 5.720749 5.139957 7.259079 4.304289 6.059274 1.411439 3.816245 2.461966 4.109112 0.000000 2.844337 7.874747 4.136224 4.078179 3.053545 5.729093 5.007498 7.303603 5.062531 6.075392 4.297233 3.829102 1.407746 4.141721 2.459633 4.865781 0.000000 4.158788 2.899480 8.690489 5.195927 4.486504 2.376869 7.864190 2.415612 8.860614 1.473397 7.836756 2.411622 5.007678 1.421501 5.812422 2.834086 5.374704 0.000000 4.156654 8.626046 2.851235 4.499045 5.191912 7.846896 2.379402 8.894104 2.373385 7.825633 1.477536 4.993040 2.405164 5.810922 1.415322 5.337950 2.820994 6.812776 0.000000 4.152142 2.741585 8.757337 4.445631 5.203073 4.823785 6.696338 4.350568 8.180345 3.835456 7.049697 2.410462 5.027722 2.829634 5.301720 1.400187 5.934904 2.448897 6.405152 0.000000 4.152836 8.781588 2.816653 5.200949 4.435458 6.718867 4.816298 8.231538 4.251467 7.075596 3.814239 5.041674 2.412696 5.338157 2.829377 5.932312 1.403699 6.445731 2.437372 6.932363 0.000000 4.715612 1.799786 9.173358 5.382799 5.410068 3.707159 7.730493 2.928924 8.958295 2.567091 7.902662 2.821559 5.564780 2.489050 6.080057 2.475301 6.189399 1.436372 7.100517 1.429835 7.192848 0.000000 4.714061 9.153072 1.816626 5.413077 5.375538 7.738894 3.687665 9.003030 2.830357 7.913776 2.538653 5.563649 2.819928 6.098809 2.484458 6.166965 2.471939 7.121907 1.427652 7.169886 1.426030 7.630862 0.000000 2.963498 5.079145 7.672677 4.420193 2.654760 2.321632 7.501094 3.930734 8.248554 2.616649 7.252331 2.175856 3.798540 1.094431 4.982045 3.457368 3.835298 2.181981 5.970709 3.923383 5.059535 3.475125 6.036906 0.000000 2.988006 7.576315 5.024373 2.702865 4.451728 7.476087 2.348931 8.287326 3.924606 7.235734 2.635869 3.788949 2.186211 4.978230 1.094691 3.797623 3.459768 5.965837 2.173421 5.014149 3.923294 6.008614 3.466106 5.400847 0.000000 2.953441 4.922211 7.795618 2.598665 4.409108 6.058002 5.096735 6.222100 6.877332 5.397600 5.628142 2.180279 3.842336 3.443133 3.833505 1.095036 5.091060 3.928401 5.098131 2.183037 6.088821 3.473070 6.127808 4.348641 3.253160 0.000000 2.944168 7.854590 5.001850 4.389376 2.570127 5.112429 6.068807 6.920751 6.141792 5.652142 5.391099 3.863602 2.175803 3.876964 3.441458 5.104122 1.095086 5.146582 3.915426 6.106815 2.185447 6.165382 3.469619 3.302374 4.353750 5.483937 0.000000 5.011963 2.806649 9.356289 5.032650 6.175588 5.806911 6.886158 5.034353 8.513097 4.729292 7.395011 3.408158 5.824850 3.923793 5.890363 2.162919 6.826138 3.437753 6.947974 1.094237 7.749212 2.173195 7.833267 5.017339 5.446847 2.516805 7.089818 0.000000 5.001337 9.400769 2.940318 6.162279 5.003025 6.910643 5.802450 8.556585 4.937310 7.421432 4.712504 5.834657 3.404232 5.924069 3.924456 6.823726 2.157474 6.988520 3.434720 7.751988 1.095220 7.859419 2.182957 5.489410 5.018222 7.072293 2.505128 8.613908 0.000000 6.781728 1.423787 10.757653 7.614710 7.159107 3.688763 9.807358 1.629965 10.815257 2.462734 9.873039 4.929762 7.540198 4.117376 8.154534 4.784326 7.894633 2.695898 9.036433 3.647675 8.805285 2.310120 9.361894 4.754924 8.203032 5.774326 7.705204 4.019889 9.281618 0.000000 6.733369 10.774506 1.398654 7.629027 7.022480 8.788787 5.700592 10.203485 4.042094 9.174819 4.422487 7.510422 4.903047 7.743509 4.827700 8.255766 4.016545 8.683652 3.722388 9.132920 2.616687 9.358469 2.354668 7.469382 5.820215 8.356862 4.634779 9.848015 2.199218 10.771087 0.000000 C12H8N2O6S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33319999999986 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,18,19,22,23,10,11,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:31SSSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;;;;;s6s8;s7s9;s1;s1;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s2s18s20;s3s19s21;s14;s15;s16;s17;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3274143 0.0942183 0.0929567 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= 13861 NPrTT= 69882 LenC2= 10964 LenP2D= 33427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.47D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2214.38208566785 -2214.27644461404 0.105641053805 -2204.89129233203 9.385152282011 -2214.28430099996 -9.393008667930 -2214.84956736986 -0.565266369900 -2214.89492558332 -0.045358213459 -2214.92745901978 -0.032533436461 -2215.26896429588 -0.341505276103 -2215.26559534690 0.003368948979 -2215.25220433880 0.013391008108 -2215.28642216135 -0.034217822553 -2215.28779482608 -0.001372664728 -2215.28790417465 -0.000109348573 -2215.28794216327 -0.000037988624 -2215.28800759555 -0.000065432275 -2215.28788616479 0.000121430759 -2215.28801435101 -0.000128186225 -2215.28802208025 -0.000007729232 -2215.28802265442 -0.000000574178 -2215.28802294558 -0.000000291157 -2215.28802298447 -0.000000038884 -2215.28802299543 -0.000000010959 -2215.28802299624 -0.000000000816 -2215.28802299722 -0.000000000974 -2215.28802299738 -0.000000000167 -2215.28802299738 -0.000000000002 -2215.28802300 26 2.207692757521e+03 -9.749181444310e+03 3.063384126422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441513. IVT= 240988 IEndB= 240988 NGot= 939524096 MDV= 270033704 LenX= 270033704 LenY= 269960363 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= 36585 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679210116. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.73D-14 1.04D-09 XBig12= 1.28D+03 1.84D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.73D-14 1.04D-09 XBig12= 9.88D+02 8.12D+00. 93 vectors produced by pass 2 Test12= 1.73D-14 1.04D-09 XBig12= 2.83D+00 1.91D-01. 93 vectors produced by pass 3 Test12= 1.73D-14 1.04D-09 XBig12= 7.01D-03 9.15D-03. 90 vectors produced by pass 4 Test12= 1.73D-14 1.04D-09 XBig12= 2.71D-06 1.69D-04. 34 vectors produced by pass 5 Test12= 1.73D-14 1.04D-09 XBig12= 5.10D-10 4.29D-06. 4 vectors produced by pass 6 Test12= 1.73D-14 1.04D-09 XBig12= 1.21D-13 6.18D-08. 3 vectors produced by pass 7 Test12= 1.73D-14 1.04D-09 XBig12= 3.60D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 503 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.392 -9.809 260.462 1.338 4.429 170.390 582.087 -38.342 782.725 5.350 8.764 384.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.300S 2018-01-10T05:45:22.000+01:00 -88.32199 -88.14731 -88.12848 -18.84079 -18.83642 -18.82577 -18.82168 -18.78750 -18.78748 -14.24753 -14.23430 -10.02094 -10.01527 -10.01401 -10.01397 -9.99388 -9.99376 -9.98028 -9.97906 -9.97721 -9.97649 -9.97460 -9.97013 -7.91393 -7.74831 -7.73137 -5.93374 -5.93181 -5.93113 -5.77137 -5.76604 -5.75776 -5.75385 -5.74805 -5.74237 -1.14428 -1.13314 -0.99363 -0.98809 -0.97827 -0.90322 -0.86390 -0.86352 -0.79314 -0.78677 -0.77820 -0.77694 -0.72711 -0.71466 -0.68869 -0.67399 -0.65451 -0.61288 -0.60467 -0.59008 -0.56499 -0.53665 -0.51595 -0.50316 -0.50193 -0.50009 -0.49300 -0.49282 -0.48940 -0.47470 -0.46483 -0.45838 -0.45129 -0.44534 -0.44315 -0.41915 -0.40920 -0.40052 -0.39543 -0.39289 -0.38582 -0.38369 -0.35700 -0.35041 -0.33010 -0.32202 -0.30500 -0.29737 -0.29621 -0.29282 -0.28879 -0.28097 -0.27567 -0.27034 -0.26451 -0.26334 -0.26244 -0.25899 -0.24989 -0.24310 -0.17425 -0.16132 -0.11867 -0.10243 -0.09610 -0.08731 -0.08328 -0.04339 -0.03754 -0.03258 -0.02469 -0.01720 -0.01547 0.02769 0.03687 0.03904 0.04818 0.05433 0.08314 0.08763 0.09585 0.10982 0.12092 0.12729 0.13500 0.14090 0.15120 0.15696 0.15847 0.18317 0.18913 0.19349 0.19785 0.21070 0.21564 0.22881 0.24046 0.25535 0.26839 0.27129 0.27454 0.27856 0.28439 0.28922 0.29882 0.30090 0.30666 0.31299 0.32072 0.33107 0.33633 0.33697 0.34407 0.34933 0.35017 0.36137 0.36663 0.37001 0.37735 0.37954 0.39339 0.40439 0.42334 0.42619 0.43909 0.44385 0.44615 0.45634 0.45881 0.46764 0.48446 0.49424 0.49685 0.50893 0.52835 0.53443 0.53857 0.54217 0.54628 0.54993 0.55403 0.55735 0.56577 0.57616 0.60259 0.60509 0.61363 0.63425 0.63667 0.64337 0.65532 0.66089 0.66511 0.68293 0.68746 0.69407 0.69725 0.71307 0.72247 0.73251 0.75509 0.76383 0.76795 0.77599 0.79934 0.80914 0.82661 0.84055 0.85981 0.87048 0.88383 0.89753 0.91727 0.92613 0.93763 0.94676 0.96595 0.97415 0.98267 0.99496 1.00189 1.01723 1.07049 1.08962 1.09373 1.09849 1.16110 1.17158 1.27450 1.28132 1.33862 1.34760 1.37801 1.39562 1.42379 1.49352 1.51579 1.53467 1.70362 1.72693 5.03705 5.04488 5.05475 5.08533 5.10605 5.11301 5.14888 5.15480 5.17145 7.35542 7.38490 7.46094 22.19622 22.23870 22.48912 22.50356 22.51730 22.52837 22.59465 22.60556 22.63454 22.64278 22.70890 22.73067 31.30914 31.32233 41.40864 41.41798 41.42173 41.42932 41.51473 41.53376 191.60042 191.63449 191.72363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H 0.877923 0.100256 0.174152 -0.512265 -0.516484 -0.173523 -0.192914 -0.220367 -0.185839 0.032460 0.013167 -0.044313 -0.042059 -0.361266 -0.372154 -0.243590 -0.249911 0.570845 0.520756 -0.170040 -0.120421 -0.459993 -0.440537 0.329611 0.330307 0.296865 0.297335 0.268504 0.248044 0.149661 0.095788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O N N C C C C C C C C C C C C 0.877923 0.249917 0.269940 -0.512265 -0.516484 -0.173523 -0.192914 -0.220367 -0.185839 0.032460 0.013167 -0.044313 -0.042059 -0.031654 -0.041846 0.053275 0.047424 0.570845 0.520756 0.098464 0.127623 -0.459993 -0.440537 0.00000 -1.33945983e-01 -7.41269883e-01 -1.33064633e+00 3.15392481e+02 -9.80883368e+00 2.60462283e+02 1.33799094e+00 4.42915546e+00 1.70390091e+02 -3.0590 -0.8543 -0.0015 0.0012 0.0016 3.8791 15.9580 22.0229 22.9216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5702 22.0221 22.8731 56.4079 60.2010 81.5215 91.0851 99.6107 121.1048 152.9154 163.2959 197.4984 200.3182 213.9321 220.5654 228.3115 266.6500 278.1424 304.1647 350.3682 360.9968 368.7741 399.7927 403.3625 415.1931 432.0646 433.1640 436.8833 466.7667 488.6348 536.4499 544.7537 552.8300 564.7569 581.0860 650.0362 651.8343 674.3356 676.8451 704.1275 711.5840 731.9113 735.3457 778.1350 784.0057 814.5259 822.7307 832.3299 849.8861 933.1317 945.3454 948.5288 952.1433 977.0183 987.1531 1031.4125 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