Gaussian 09 GINC-KIMIK2021 CBGUSER 000257550 EM64L-G09RevD.01 23-Feb-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 310.2840999999998 0 1 AuxInfo=1/0/N:16,10,21,20,19,18,13,14,11,12,9,8,17,15,7,5,6,3,4,2,1/E:(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24979.inp" -scrdir="/scratch/" chk=000257550.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 000257550 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 2 3 4 8 15 7 7 17 11 12 10 13 14 16 22 23 13 24 14 25 26 27 17 18 28 29 30 19 20 31 21 32 21 33 34 2.1351 1.4356 1.4371 1.7055 1.7605 1.2188 1.2223 1.4761 1.4008 1.4044 1.5043 1.4035 1.4077 1.5281 1.1104 1.1102 1.3955 1.101 1.3918 1.097 1.0894 1.0888 1.4019 1.3952 1.0971 1.0962 1.0975 1.4051 1.3993 1.0937 1.3953 1.0956 1.401 1.0919 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 5 5 6 1 1 11 10 10 13 9 9 9 16 16 22 8 8 13 8 8 14 9 9 11 9 9 12 2 2 17 10 10 10 28 28 29 7 7 15 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 15 6 17 17 11 12 12 13 14 14 16 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 27 27 17 18 18 28 29 30 29 30 30 15 19 19 20 31 31 21 32 32 21 33 33 20 34 34 107.2298 102.9256 101.0071 119.5472 113.9358 109.8249 104.7413 124.6623 117.8942 117.4349 120.9748 119.3539 119.669 120.3174 120.1644 119.5176 110.6078 110.5601 110.6398 109.8474 109.894 105.1588 120.1854 120.2626 119.552 120.2815 119.9936 119.7229 120.226 120.1225 119.6496 120.1197 119.9287 119.9512 121.0097 118.5577 120.335 111.5902 111.1373 111.54 107.5884 107.2209 107.5455 120.5915 119.1318 120.2766 119.3225 120.3558 120.3187 119.2711 119.6108 121.1181 120.5238 119.647 119.8286 120.2685 119.7616 119.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 12 12 1 1 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 9 22 22 22 23 23 23 8 8 24 24 8 8 25 25 2 2 18 18 2 2 17 17 7 7 15 15 15 15 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 8 8 8 8 8 8 15 15 17 17 17 17 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 15 15 11 12 11 12 11 12 17 18 15 19 15 19 13 24 13 24 14 25 14 25 16 22 23 16 22 23 11 26 11 26 12 27 12 27 28 29 30 28 29 30 28 29 30 9 26 9 26 9 27 9 27 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -25.4532 101.4816 -144.9949 91.7538 -88.7899 -22.8593 156.5971 -160.0449 19.4114 73.2419 -110.3392 168.6984 -11.3979 -10.2842 169.6196 179.6332 -0.4427 0.1786 -179.8973 -179.724 -0.2419 -0.2605 179.2217 -89.5661 32.3344 148.4205 90.1437 -147.9558 -31.8697 179.4757 -0.0205 -0.236 -179.7322 -179.5579 0.2535 0.1543 179.9656 -60.1315 179.7748 59.7695 177.5501 57.4564 -62.549 62.3187 -57.7749 -177.7803 0.0696 179.5682 -179.855 -0.3564 0.0937 -179.7176 -179.3899 0.7988 -3.1146 176.9828 -179.4702 0.6272 -176.866 3.7682 -0.4221 -179.7879 179.6371 -0.3517 -0.4589 179.5524 0.0575 -179.631 179.4236 -0.2649 0.095 179.8686 -179.9164 -0.1429 0.1055 -179.6676 179.7933 0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 10836 LenP2D= 33317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.69D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00094 0.00372 0.00403 0.01212 0.01447 0.01589 0.01774 0.01879 0.02026 0.02048 0.02072 0.02078 0.02087 0.02092 0.02103 0.02109 0.02122 0.02126 0.02134 0.02141 0.02190 0.02238 0.03353 0.04226 0.05501 0.05557 0.05581 0.06051 0.08672 0.09073 0.09348 0.10779 0.12934 0.14250 0.15231 0.15598 0.15971 0.15984 0.15999 0.16001 0.16005 0.16017 0.16031 0.16115 0.16253 0.17539 0.18140 0.21077 0.21873 0.22017 0.22502 0.22645 0.23044 0.23761 0.24018 0.24773 0.25052 0.26188 0.27780 0.29038 0.29613 0.30508 0.31553 0.32491 0.32548 0.32591 0.33623 0.33972 0.34003 0.34022 0.34106 0.34217 0.34406 0.34628 0.34738 0.34884 0.34963 0.36144 0.40655 0.41487 0.41872 0.42428 0.43766 0.44594 0.44837 0.45232 0.45734 0.45871 0.46247 0.47367 0.50338 0.61130 0.85035 0.92130 1.02064 RFO step: Lambda=-4.01438767D-08. 1 2 3 0.00775117 0.00003558 0.00000000 0.00002506 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4.84557 3.08363 3.08492 3.56416 3.41051 2.44610 2.43417 2.80174 2.65199 2.65614 2.87327 2.68371 2.68417 2.93621 2.09017 2.09082 2.66788 2.06460 2.66704 2.06809 2.07110 2.07155 2.70195 2.69200 2.08794 2.08792 2.08760 2.66835 2.66255 2.06729 2.66164 2.06576 2.67361 2.06855 2.06842 1.84123 1.85515 1.86839 2.09426 1.92318 1.86929 1.64370 2.15834 2.04672 2.07813 2.08105 2.03765 2.16416 2.10611 2.10430 2.07233 1.95422 1.91803 1.91826 1.90246 1.90219 1.86648 2.04521 2.11584 2.12213 2.04832 2.10621 2.12826 2.12000 2.08754 2.07564 2.11629 2.08777 2.07910 2.19783 2.03935 2.04444 1.93735 1.93063 1.93725 1.88800 1.88014 1.88859 2.14250 2.01914 2.12124 2.12288 2.05653 2.10374 2.09267 2.06955 2.12096 2.09326 2.08954 2.10035 2.09175 2.08964 2.10179 -0.31067 1.93075 -2.35906 1.45412 -1.71388 -0.53969 2.57550 -2.84524 0.26995 1.46976 -1.73399 2.65065 -0.46533 -0.48981 2.67739 3.10226 -0.03657 -0.01088 3.13347 -3.10607 0.00570 0.00772 3.11950 -1.58372 0.53320 2.58272 1.52526 -2.64101 -0.59148 3.10005 -0.03708 -0.00952 3.13653 -3.10346 0.04580 0.00614 -3.12778 -1.04428 -3.14028 1.04622 3.11303 1.01703 -1.07966 1.08171 -1.01430 -3.11098 0.01159 -3.13443 -3.13277 0.00439 -0.00512 3.12884 -3.11649 0.01747 -0.04208 3.07244 -3.12135 -0.00684 -3.08811 0.06140 -0.00307 -3.13675 3.13307 -0.01140 0.01675 -3.12773 0.00304 -3.12914 3.13651 0.00433 -0.01658 3.12135 3.12798 -0.01727 0.00688 -3.13103 3.13900 0.00109 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 -0.00001 0.00001 0.00013 0.00000 0.00000 0.00001 0.00004 -0.00006 0.00009 -0.00001 -0.00008 0.00008 -0.00004 -0.00005 0.00007 0.00013 0.00000 -0.00011 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00020 -0.00002 -0.00018 0.00020 -0.00010 -0.00020 -0.00006 0.00002 0.00004 0.00017 -0.00017 0.00000 0.00037 -0.00035 -0.00001 0.00008 0.00007 -0.00011 0.00020 -0.00018 -0.00006 -0.00002 0.00013 -0.00011 0.00000 -0.00008 0.00008 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00013 -0.00011 -0.00001 0.00002 -0.00002 0.00002 -0.00008 0.00001 0.00004 0.00009 -0.00006 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00137 -0.00152 -0.00155 -0.00281 -0.00285 -0.00280 -0.00284 -0.00264 -0.00269 -0.00070 -0.00045 0.00116 0.00124 0.00128 0.00136 -0.00015 -0.00027 -0.00010 -0.00022 0.00016 0.00018 0.00011 0.00013 -0.01059 -0.01024 -0.01034 -0.01052 -0.01017 -0.01027 0.00017 0.00021 0.00010 0.00014 -0.00017 -0.00006 -0.00009 0.00002 0.00002 0.00011 0.00005 -0.00025 -0.00016 -0.00022 -0.00019 -0.00010 -0.00016 -0.00001 -0.00005 0.00011 0.00007 -0.00001 -0.00012 -0.00003 -0.00014 0.00041 0.00033 0.00017 0.00009 -0.00023 -0.00018 0.00000 0.00005 -0.00018 -0.00020 -0.00010 -0.00013 -0.00007 -0.00002 -0.00012 -0.00006 0.00003 0.00000 0.00005 0.00003 0.00006 0.00008 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00003 0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00019 -0.00016 -0.00014 -0.00011 -0.00014 -0.00010 0.00004 0.00004 0.00008 0.00009 0.00005 0.00007 -0.00003 0.00006 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0.00012 -0.00010 0.00000 -0.00008 0.00008 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00013 -0.00011 -0.00001 0.00003 -0.00002 0.00000 -0.00007 0.00002 0.00004 0.00008 -0.00006 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00137 -0.00153 -0.00153 -0.00300 -0.00302 -0.00294 -0.00295 -0.00277 -0.00279 -0.00066 -0.00041 0.00124 0.00133 0.00133 0.00143 -0.00018 -0.00021 -0.00016 -0.00019 0.00016 0.00016 0.00015 0.00014 -0.01052 -0.01018 -0.01026 -0.01046 -0.01011 -0.01020 0.00014 0.00017 0.00008 0.00011 -0.00016 -0.00001 -0.00009 0.00006 0.00005 0.00013 0.00009 -0.00021 -0.00012 -0.00017 -0.00017 -0.00008 -0.00012 0.00004 0.00001 0.00007 0.00004 -0.00002 -0.00016 -0.00001 -0.00016 0.00042 0.00032 0.00017 0.00007 -0.00021 -0.00017 0.00002 0.00006 -0.00019 -0.00022 -0.00010 -0.00013 -0.00008 -0.00002 -0.00013 -0.00006 0.00004 0.00000 0.00006 0.00002 0.00005 0.00009 -0.00001 0.00003 4.84571 3.08361 3.08491 3.56434 3.41052 2.44609 2.43419 2.80178 2.65193 2.65622 2.87327 2.68364 2.68424 2.93618 2.09011 2.09088 2.66801 2.06460 2.66694 2.06809 2.07109 2.07157 2.70197 2.69202 2.08796 2.08792 2.08757 2.66835 2.66254 2.06729 2.66163 2.06576 2.67362 2.06855 2.06842 1.84109 1.85538 1.86842 2.09410 1.92337 1.86919 1.64349 2.15828 2.04675 2.07816 2.08121 2.03749 2.16416 2.10645 2.10398 2.07231 1.95429 1.91808 1.91816 1.90266 1.90201 1.86644 2.04519 2.11596 2.12203 2.04832 2.10613 2.12833 2.12001 2.08757 2.07560 2.11632 2.08776 2.07908 2.19796 2.03923 2.04443 1.93738 1.93061 1.93725 1.88792 1.88015 1.88863 2.14259 2.01909 2.12122 2.12291 2.05651 2.10374 2.09271 2.06952 2.12096 2.09324 2.08954 2.10037 2.09174 2.08963 2.10180 -0.31204 1.92922 -2.36059 1.45113 -1.71689 -0.54262 2.57254 -2.84801 0.26715 1.46910 -1.73441 2.65189 -0.46400 -0.48848 2.67882 3.10209 -0.03677 -0.01104 3.13328 -3.10591 0.00586 0.00787 3.11964 -1.59424 0.52302 2.57246 1.51480 -2.65112 -0.60168 3.10020 -0.03691 -0.00943 3.13665 -3.10362 0.04579 0.00605 -3.12772 -1.04423 -3.14015 1.04631 3.11283 1.01690 -1.07982 1.08154 -1.01438 -3.11110 0.01163 -3.13442 -3.13270 0.00443 -0.00514 3.12867 -3.11650 0.01731 -0.04165 3.07276 -3.12117 -0.00676 -3.08832 0.06123 -0.00305 -3.13668 3.13288 -0.01162 0.01665 -3.12785 0.00296 -3.12916 3.13638 0.00426 -0.01654 3.12135 3.12805 -0.01725 0.00693 -3.13094 3.13899 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.032784 0.007753 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.761329e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 2 3 4 8 15 7 7 17 11 12 10 13 14 16 22 23 13 24 14 25 26 27 17 18 28 29 30 19 20 31 21 32 21 33 34 2.5642 1.6318 1.6325 1.8861 1.8048 1.2944 1.2881 1.4826 1.4034 1.4056 1.5205 1.4202 1.4204 1.5538 1.1061 1.1064 1.4118 1.0925 1.4113 1.0944 1.096 1.0962 1.4298 1.4245 1.1049 1.1049 1.1047 1.412 1.409 1.094 1.4085 1.0932 1.4148 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 5 5 6 1 1 11 10 10 13 9 9 9 16 16 22 8 8 13 8 8 14 9 9 11 9 9 12 2 2 17 10 10 10 28 28 29 7 7 15 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 15 6 17 17 11 12 12 13 14 14 16 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 27 27 17 18 18 28 29 30 29 30 30 15 19 19 20 31 31 21 32 32 21 33 33 20 34 34 105.495 106.2924 107.0506 119.9925 110.1901 107.1027 94.1773 123.6636 117.2684 119.0681 119.2353 116.749 123.9969 120.6712 120.5676 118.7355 111.9685 109.8949 109.9083 109.003 108.9876 106.9414 117.1821 121.2285 121.5891 117.3599 120.677 121.9401 121.4669 119.6073 118.9253 121.2546 119.6204 119.1236 125.9262 116.8459 117.138 111.0018 110.6169 110.9961 108.1743 107.7239 108.2083 122.7565 115.6884 121.5384 121.6322 117.8308 120.5355 119.9012 118.5764 121.5222 119.9347 119.7218 120.3413 119.8485 119.7273 120.4239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 12 12 1 1 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 9 22 22 22 23 23 23 8 8 24 24 8 8 25 25 2 2 18 18 2 2 17 17 7 7 15 15 15 15 31 31 17 17 32 32 18 18 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 8 8 8 8 8 8 15 15 17 17 17 17 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 15 15 11 12 11 12 11 12 17 18 15 19 15 19 13 24 13 24 14 25 14 25 16 22 23 16 22 23 11 26 11 26 12 27 12 27 28 29 30 28 29 30 28 29 30 9 26 9 26 9 27 9 27 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -17.7999 110.6237 -135.1641 83.3152 -98.1979 -30.9219 147.565 -163.0202 15.4667 84.2108 -99.3506 151.871 -26.6615 -28.0642 153.4032 177.7466 -2.0952 -0.6236 179.5345 -177.9648 0.3266 0.4426 178.734 -90.7407 30.55 147.9789 87.3908 -151.3185 -33.8896 177.62 -2.1246 -0.5452 179.7102 -177.8152 2.6243 0.352 -179.2085 -59.8327 -179.9249 59.944 178.3636 58.2714 -61.8598 61.9773 -58.1149 -178.246 0.6643 -179.5894 -179.4945 0.2518 -0.2936 179.269 -178.5619 1.0007 -2.4107 176.0376 -178.8401 -0.3917 -176.9355 3.518 -0.1758 -179.7223 179.5119 -0.6534 0.9599 -179.2054 0.1743 -179.2864 179.7086 0.248 -0.95 178.8404 179.2203 -0.9893 0.3941 -179.3948 179.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:16,10,21,20,19,18,13,14,11,12,9,8,17,15,7,5,6,3,4,2,1/E:(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.135142 0.000000 1.435581 2.904403 0.000000 1.437144 2.827893 2.482158 0.000000 4.672598 4.270955 3.890737 5.991586 0.000000 2.753362 2.568619 2.451270 4.148550 2.161965 0.000000 3.560000 3.070304 2.954410 4.847872 1.218840 1.222274 0.000000 1.705464 2.976230 2.637449 2.576138 5.148526 3.035582 4.182224 0.000000 4.511685 5.352212 5.268303 5.167461 6.874205 4.979096 6.194546 2.806345 0.000000 6.015933 6.759497 6.738167 6.629436 8.051624 6.292803 7.484483 4.310606 1.504288 0.000000 2.707406 3.744500 3.051731 3.848808 4.645146 2.751575 3.941011 1.400829 2.426749 3.805486 0.000000 2.688717 3.692083 3.876433 2.916581 6.471271 4.322802 5.472684 1.404407 2.425890 3.803037 2.425345 0.000000 4.000295 4.884782 4.432754 4.978938 5.646784 3.912994 5.090091 2.423913 1.403527 2.522757 1.395456 2.797667 0.000000 3.985478 4.841815 5.034959 4.295942 7.223953 5.140260 6.349748 2.424998 1.407700 2.524401 2.799649 1.391774 2.428656 0.000000 3.093760 1.760545 3.100516 3.774514 3.575283 2.763025 2.500093 4.339536 6.845925 8.266209 4.874406 5.290499 6.139949 6.472650 0.000000 6.702744 6.990215 7.499113 7.383042 8.277968 6.615866 7.752897 5.049141 2.493184 1.528063 4.543142 4.544913 3.324640 3.330958 8.514012 0.000000 3.665218 2.758248 3.169113 4.648597 2.312542 2.309840 1.476100 4.747954 7.102113 8.475603 4.904150 5.921027 6.157793 6.993053 1.401908 8.732704 0.000000 4.043519 2.719282 4.112422 4.306306 4.732529 4.155020 3.780400 5.446805 8.020971 9.452280 6.152914 6.236543 7.422771 7.489065 1.395189 9.684437 2.426437 0.000000 4.912650 4.063281 4.216635 5.773522 2.743980 3.566313 2.484439 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74092 1.22754 0.97524 1.00635 1.12944 0.54278 1.80078 1.80054 1.80005 0.20779 0.20736 0.20893 0.76501 0.75767 0.73879 0.47202 0.24732 0.53075 0.74109 1.22725 0.97885 1.00617 1.07658 0.88994 1.79151 1.81080 1.79467 0.21187 0.20872 0.21157 0.61398 0.86188 0.64424 0.33126 0.86772 0.59592 1.13252 0.85904 0.95771 1.02076 1.15052 1.13685 1.12664 0.39128 0.36537 0.37779 1.13253 0.85903 0.95896 1.01329 1.24567 0.98342 1.18265 0.45021 0.26825 0.41878 1.13259 0.85893 0.98158 0.90813 1.33041 0.96604 1.05527 0.40280 0.19227 0.35472 1.13258 0.85888 0.97695 0.92006 0.96931 1.33662 1.05813 0.16002 0.40914 0.36191 1.15945 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AuxInfo=1/0/N:16,10,13,14,11,12,9,8,3,4,1;21,20,19,18,17,15,7,5,6,2/E:(3,4)(5,6)(9,10);(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:34S3S1O1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564167 0.000000 1.631788 3.387229 0.000000 1.632471 3.404196 2.826824 0.000000 5.345600 4.498701 4.692748 6.875585 0.000000 3.348578 2.979873 3.118734 4.943689 2.276670 0.000000 4.082240 3.298422 3.556740 5.592096 1.294419 1.288110 0.000000 1.886073 3.601157 2.888672 2.834287 5.796123 3.542496 4.680555 0.000000 4.679782 5.995876 5.464984 5.366185 7.422501 5.313785 6.596761 2.794486 0.000000 6.200009 7.401975 6.943261 6.833407 8.551519 6.570673 7.851749 4.314498 1.520471 0.000000 2.848186 4.225512 3.233179 4.111092 5.196246 3.057566 4.290431 1.403373 2.470463 3.861090 0.000000 2.814113 4.377108 4.082131 3.037701 7.111470 4.837015 5.987226 1.405568 2.467716 3.858403 2.480112 0.000000 4.151420 5.419078 4.606271 5.213687 6.158705 4.154577 5.416716 2.402654 1.420161 2.555712 1.411783 2.835703 0.000000 4.129804 5.535611 5.230234 4.431103 7.820003 5.577026 6.820746 2.406421 1.420400 2.554603 2.840324 1.411339 2.444176 0.000000 3.241346 1.804765 3.182683 4.198475 3.650797 2.937779 2.556658 4.652773 7.193700 8.631309 5.024361 5.700539 6.355325 6.894274 0.000000 6.914182 7.619241 7.789884 7.597018 8.761443 6.887007 8.143883 5.079182 2.548261 1.553775 4.634025 4.610141 3.406046 3.374477 8.974056 0.000000 3.910869 2.886119 3.351331 5.164939 2.373226 2.390209 1.482617 5.060445 7.391299 8.764069 5.046126 6.300133 6.333653 7.357496 1.429812 9.123456 0.000000 4.019235 2.758361 3.915016 4.529897 4.773848 4.335826 3.824542 5.689211 8.360798 9.834077 6.239927 6.614446 7.603817 7.909269 1.424542 10.222789 2.435533 0.000000 5.047506 4.184375 4.183394 6.188079 2.747760 3.584696 2.450906 6.310477 8.653787 10.018782 6.241234 7.581961 7.528997 8.657207 2.479973 10.432115 1.412027 2.818930 0.000000 5.123781 4.094081 4.638829 5.658028 4.976347 5.093509 4.296581 6.819259 9.491298 10.963776 7.236837 7.838628 8.621812 9.125350 2.473829 11.404259 2.816623 1.408963 2.443179 0.000000 5.560275 4.662168 4.752762 6.396281 4.138166 4.791531 3.760145 7.087138 9.621253 11.046536 7.236331 8.265570 8.587833 9.458954 2.862128 11.498700 2.441415 2.444660 1.408480 1.414815 0.000000 6.670362 7.960823 7.179756 7.440599 8.560894 6.733009 7.979665 4.813638 2.163285 1.106068 4.088029 4.601116 2.693853 3.416077 9.025895 2.181011 8.995205 10.270387 10.172868 11.313231 11.267930 0.000000 6.660570 8.034513 7.478390 7.058881 9.508620 7.454511 8.738867 4.815397 2.163715 1.106414 4.596972 4.095764 3.406188 2.706998 9.320080 2.181065 9.554752 10.446007 10.813193 11.603928 11.770486 1.777845 0.000000 2.977589 4.134137 2.856235 4.472753 4.255740 2.286884 3.437981 2.180119 3.466382 4.745587 1.092538 3.464395 2.191504 3.932748 4.562026 5.454145 4.313863 5.825973 5.409766 6.675376 6.496112 4.803405 5.552560 0.000000 2.909296 4.408694 4.351767 2.537221 7.716606 5.470894 6.516619 2.177822 3.468362 4.749328 3.461823 1.094386 3.929599 2.196314 5.791922 5.433796 6.601860 6.508604 7.858718 7.772812 8.374557 5.563301 4.819909 4.353725 0.000000 5.013362 6.133293 5.222075 6.198448 6.110794 4.380792 5.579022 3.397838 2.180820 2.760461 2.165882 3.931678 1.095977 3.438920 6.909374 3.492255 6.676430 8.218856 7.788881 9.143694 8.951912 2.488964 3.731089 2.514337 5.025513 0.000000 4.981494 6.318847 6.178417 4.998813 8.870471 6.621191 7.856059 3.402718 2.181375 2.759019 3.936518 2.167842 3.439167 1.096219 7.776432 3.441165 8.338863 8.718248 9.652578 9.976325 10.398141 3.746652 2.512276 5.028933 2.524049 4.347319 0.000000 6.779847 7.324499 7.851820 7.301244 8.988721 7.027888 8.276610 5.029021 2.816669 2.205801 4.865321 4.353564 3.841281 3.178847 8.825289 1.104889 9.135254 10.008493 10.495219 11.261471 11.481556 3.106436 2.545479 5.766414 5.015816 4.178598 3.037195 0.000000 7.995953 8.716624 8.836357 8.649117 9.700803 7.904771 9.149594 6.145063 3.504616 2.200902 5.655526 5.635230 4.358065 4.332570 10.063901 1.104882 10.176573 11.322331 11.469424 12.495683 12.562524 2.515813 2.514744 6.441723 6.425191 4.288168 4.245118 1.789716 0.000000 6.791297 7.245438 7.568534 7.673916 7.977352 6.256319 7.469377 5.029016 2.817372 2.205591 4.387368 4.835209 3.225312 3.804174 8.514931 1.104708 8.548046 9.826436 9.833616 10.962595 10.965776 2.544592 3.106360 5.047859 5.737821 3.116450 4.121385 1.784467 1.789953 0.000000 4.090803 2.825455 4.324455 4.222160 5.738475 5.030324 4.711187 5.799017 8.488680 9.966936 6.563073 6.523446 7.897340 7.864470 2.163605 10.337667 3.422244 1.093963 3.912847 2.179030 3.440155 10.502514 10.494367 6.317965 6.243316 8.621016 8.569281 10.017054 11.441511 10.027692 0.000000 5.762945 5.044491 4.746500 7.023612 2.399634 3.821676 2.604922 6.835187 8.981291 10.273738 6.552558 8.171383 7.755031 9.144859 3.455940 10.685619 2.159970 3.911722 1.093153 3.444674 2.188329 10.318143 11.121643 5.609653 8.559674 7.865512 10.181660 10.848730 11.681582 10.022038 5.005534 0.000000 5.890083 4.926844 5.450863 6.183668 6.042403 6.169509 5.391069 7.667370 10.392510 11.882663 8.186068 8.604413 9.581450 9.935908 3.458919 12.345070 3.911194 2.170873 3.437350 1.094628 2.182786 12.264445 12.474022 7.671399 8.431145 10.146813 10.737137 12.158078 13.443006 11.944176 2.507498 4.356699 0.000000 6.557089 5.756392 5.622174 7.354575 4.784242 5.721379 4.621128 8.087932 10.602441 12.017563 8.184345 9.288477 9.525953 10.476390 3.956641 12.499394 3.431928 3.439040 2.170444 2.183615 1.094563 12.188886 12.748178 7.391062 9.401551 9.836303 11.427396 12.518825 13.552724 11.948566 4.349656 2.522897 2.522045 0.000000 0.5350940 0.1417697 0.1237375 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 10608 LenP2D= 32340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.40D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1690.63540529727 -1690.15643404064 0.478971256626 -1690.95012068583 -0.793686645189 -1691.21563548797 -0.265514802135 -1691.36598560237 -0.150350114401 -1691.38144569641 -0.015460094035 -1691.40650049342 -0.025054797017 -1691.41282329793 -0.006322804510 -1691.41392401042 -0.001100712485 -1691.41399937293 -0.000075362513 -1691.41401317998 -0.000013807047 -1691.41405973298 -0.000046552999 -1691.41405903503 0.000000697950 -1691.41405959348 -0.000000558454 -1691.41406012243 -0.000000528951 -1691.41406037073 -0.000000248301 -1691.41406038547 -0.000000014741 -1691.41406038606 -0.000000000589 -1691.41406038624 -0.000000000178 -1691.41406038633 -0.000000000094 -1691.41406038630 0.000000000035 -1691.41406039 21 1.687906936990e+03 -8.020604240551e+03 2.622205744473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16987603e-01 5.21540354e-02 -1.07644971e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054315739 -0.035174531 -0.086269819 0.006910391 0.037315725 -0.089216925 0.103980510 -0.130549868 0.122019872 -0.017296477 0.196758910 0.063252066 0.033387141 -0.093417440 0.000319642 -0.079226614 0.004198821 -0.001826404 0.050049051 0.050827964 -0.005837278 -0.065778645 -0.026750233 -0.012787671 -0.011518218 -0.000973555 0.002639735 -0.009027513 -0.001868894 0.009516919 0.013602707 -0.015352930 0.006050393 0.008130894 0.019473717 0.000051232 0.001343616 -0.000365685 0.000325134 -0.002120971 -0.002165784 -0.001268298 -0.007383118 -0.006846465 0.003322728 -0.003489252 -0.002466278 -0.008547965 0.013820809 -0.000672576 0.006452308 0.008117647 0.011308843 -0.002111622 -0.001906058 -0.014341736 0.001222055 0.007048147 0.009826764 -0.002514805 0.009779339 -0.003380467 0.001267606 0.002116334 0.000774967 -0.002044464 0.002199824 0.000314598 -0.001890607 -0.004341015 0.004894308 -0.000443925 0.001157060 -0.000888479 0.001053266 -0.001091272 -0.003719874 0.000787527 -0.003341287 0.002910235 -0.000227136 0.001112375 0.004774949 -0.001944782 -0.005554654 -0.001925553 -0.001442141 0.003625391 -0.003322522 -0.000829534 -0.002056501 -0.000985399 0.000474836 -0.001675210 0.000904078 -0.000207911 0.001348220 0.001691214 -0.000018160 0.002393088 -0.000806824 0.000674129 0.196758910 0.036488497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1691.54276283616 -1691.54364530729 -0.000882471132 -1691.54360104335 0.000044263940 -1691.54364770403 -0.000046660680 -1691.54364839716 -0.000000693131 -1691.54391158563 -0.000263188467 -1691.54390571234 0.000005873287 -1691.54391226958 -0.000006557241 -1691.54391205387 0.000000215711 -1691.54391225045 -0.000000196580 -1691.54391230954 -0.000000059085 -1691.54391231092 -0.000000001387 -1691.54391231125 -0.000000000321 -1691.54391231129 -0.000000000040 -1691.54391231130 -0.000000000020 -1691.54391231129 0.000000000015 -1691.54391231 16 1.685159735930e+03 -7.797168884804e+03 2.512769094932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -88.286463 -88.106091 -18.807929 -18.803920 -18.785435 -18.782188 -14.215442 -9.991648 -9.978941 -9.969131 -9.947641 -9.946411 -9.945116 -9.944707 -9.941271 -9.940435 -9.936849 -9.931467 -9.929750 -9.916849 -9.899279 -7.879116 -7.705662 -5.899637 -5.897288 -5.895043 -5.728497 -5.726361 -5.713847 -1.114878 -0.975186 -0.958758 -0.890590 -0.829627 -0.813177 -0.750904 -0.744432 -0.739071 -0.705581 -0.690353 -0.670348 -0.641862 -0.626737 -0.579794 -0.578165 -0.573530 -0.547761 -0.535897 -0.499731 -0.483385 -0.475222 -0.464114 -0.456662 -0.449026 -0.438263 -0.429643 -0.425154 -0.417755 -0.412233 -0.405640 -0.402446 -0.386596 -0.386200 -0.382111 -0.364772 -0.356558 -0.354283 -0.335368 -0.333292 -0.332152 -0.315559 -0.309983 -0.287370 -0.276839 -0.272368 -0.268346 -0.261247 -0.258632 -0.251738 -0.250592 -0.248395 -0.240944 -0.237339 -0.211239 -0.168260 -0.138632 -0.083129 -0.070593 -0.063740 -0.059726 -0.037378 -0.010588 -0.007481 0.016250 0.063594 0.067461 0.071332 0.088032 0.091348 0.096788 0.104210 0.111634 0.121462 0.128945 0.131578 0.137609 0.140761 0.145691 0.151285 0.161642 0.164332 0.171881 0.184060 0.189052 0.200720 0.205610 0.212830 0.219652 0.229956 0.239304 0.243872 0.251532 0.254345 0.256758 0.278603 0.282251 0.292590 0.303653 0.305215 0.310013 0.313969 0.317396 0.320642 0.329836 0.337405 0.346018 0.347200 0.349247 0.354387 0.356904 0.359030 0.363303 0.371339 0.380035 0.385962 0.392087 0.396744 0.399232 0.408829 0.412565 0.426156 0.431697 0.433308 0.451405 0.463992 0.470802 0.474633 0.485010 0.503701 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22729 0.97850 1.00527 1.14930 0.63846 1.79708 1.79519 1.79805 0.20964 0.20851 0.21032 0.69521 0.68668 0.69569 0.49905 0.26886 0.55044 0.74114 1.22719 0.97983 1.00654 1.09158 0.91226 1.79130 1.80965 1.79118 0.21272 0.20945 0.21399 0.59744 0.84048 0.57463 0.40665 0.87138 0.61952 1.13290 0.85887 0.98507 1.01646 1.12275 1.09441 1.02617 0.43720 0.42597 0.39298 1.13289 0.85887 0.98485 1.01352 1.21928 0.86037 1.16711 0.48603 0.30576 0.47059 1.13277 0.85882 0.99166 0.93196 1.29408 0.95579 1.03323 0.40996 0.23403 0.36179 1.13275 0.85881 0.98827 0.94124 0.89776 1.33566 1.05632 0.17337 0.43617 0.37537 1.15965 0.83049 0.89206 0.65837 0.96296 0.97740 0.96973 0.10249 0.13560 0.30380 1.17447 0.81389 0.75090 0.62027 0.77753 0.92820 0.85925 -0.03395 -0.03130 0.25354 1.17447 0.81397 0.76376 0.39002 0.91090 0.91426 0.73381 -0.16274 -0.23793 0.18891 1.17425 0.81423 0.72199 0.68593 0.87354 0.92718 0.87547 0.13528 0.21815 0.10659 1.17439 0.81400 0.75950 0.53773 0.95496 0.91347 0.74385 0.08306 -0.00113 0.19837 1.17439 0.81404 0.75542 0.54427 0.89733 0.96377 0.75206 -0.05371 0.18393 0.20625 1.17439 0.81402 0.75286 0.56642 0.90271 0.94222 0.76563 0.03371 0.21102 0.24482 1.17439 0.81404 0.75283 0.55762 0.91997 0.92269 0.76800 0.15802 0.06818 0.24528 1.17443 0.81398 0.73956 0.68152 0.86968 0.90288 0.79529 0.08592 0.12366 0.22063 1.17427 0.81439 0.72708 0.68113 0.92421 0.92501 0.84821 0.22425 0.23048 0.11758 1.17441 0.81388 0.76927 0.38017 0.86346 0.85102 0.84324 -0.15930 -0.17188 0.13651 1.17446 0.81402 0.76348 0.52635 0.89110 0.94660 0.75161 -0.07795 0.18589 0.18145 1.17439 0.81403 0.75912 0.55683 0.87982 0.96879 0.76406 0.06074 0.14738 0.19942 1.17444 0.81413 0.76135 0.52732 0.91019 0.92997 0.75816 0.08421 0.05214 0.20284 1.17443 0.81413 0.75956 0.54014 0.92253 0.91280 0.76440 0.13970 -0.04892 0.21942 0.51306 0.26980 0.51284 0.27152 0.50445 0.19651 0.50628 0.20276 0.51373 0.23673 0.51395 0.23833 0.51048 0.26572 0.51076 0.26545 0.51017 0.26208 0.51061 0.21467 0.50648 0.21108 0.51326 0.24062 0.51326 0.24037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.845354 0.103062 -0.492773 -0.499258 -0.204093 -0.195719 0.007443 -0.112805 0.510577 -0.532617 -0.178191 -0.237740 -0.407816 -0.381017 -0.407558 -0.666614 0.499218 -0.156987 -0.324572 -0.214746 -0.198189 0.217134 0.215643 0.299036 0.290954 0.249542 0.247724 0.223799 0.223797 0.227750 0.274722 0.282439 0.246125 0.246378 0.00000 -3.51346458e-01 -7.27932619e-03 -3.40498386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8930 -0.0185 -0.8655 1.2437 -83.5178 -143.8480 -147.1099 8.5613 4.4420 -8.6542 41.3075 -19.0228 -22.2847 8.5613 4.4420 -8.6542 74.8141 -156.3598 40.0065 7.8628 -20.6964 28.1498 14.1606 -58.8164 13.9599 -7.9041 -7468.6480 -2069.5250 -805.0238 -74.6127 237.8602 -117.5609 -226.8806 28.3672 -143.5421 -1657.7915 -1738.8116 -489.2971 -67.7025 38.9046 -74.4559 0 -1691.5439123 2.902E-9 6.323E-6 30.7110848,-14.1429748,-16.56811,6.3651428,3.3025482,-6.4341746 C01 [X(C14H13N1O4S2)] -0.3513465 -0.0072793 -0.3404984 @ 0.000008496 0.000018899 0.000004336 0.000000183 0.000002121 0.000007542 0.000000642 -0.000003190 -0.000002102 -0.000002656 -0.000014724 0.000001425 -0.000000115 0.000009518 0.000000252 -0.000013317 0.000004129 -0.000001390 0.000024852 -0.000004346 -0.000008156 -0.000015223 -0.000008580 0.000005217 -0.000009481 -0.000009350 0.000014537 0.000002509 -0.000008843 0.000011347 0.000009382 -0.000002433 -0.000009468 0.000000355 -0.000001267 -0.000006132 0.000000313 -0.000004485 -0.000004633 -0.000001998 -0.000007854 -0.000010998 -0.000002051 -0.000000437 0.000002189 0.000006250 0.000004967 -0.000016083 0.000000651 0.000006516 0.000000046 -0.000001333 0.000005443 0.000003540 -0.000000551 0.000000258 -0.000002406 -0.000000936 0.000004659 0.000002405 0.000000754 0.000003845 0.000000968 0.000001731 -0.000002796 -0.000002447 0.000001422 -0.000006134 -0.000006833 -0.000003347 -0.000001282 -0.000001667 -0.000002214 -0.000002206 0.000006091 0.000002249 -0.000003554 -0.000000911 -0.000004572 -0.000003810 0.000006392 0.000002516 0.000005818 0.000003166 0.000001410 -0.000002612 0.000000152 -0.000002097 0.000005164 -0.000002725 -0.000002661 0.000004740 0.000004628 0.000000675 0.000003777 -0.000002545 -0.000001727 0.000004317 0.000004043 -0.000000110 0.000003730 0.000000221 310.2840999999998 AuxInfo=1/0/N:16,10,13,14,11,12,9,8,3,4,1;21,20,19,18,17,15,7,5,6,2/E:(3,4)(5,6)(9,10);(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:34S3S1O1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257550 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:16,10,13,14,11,12,9,8,3,4,1;21,20,19,18,17,15,7,5,6,2/E:(3,4)(5,6)(9,10);(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:34S3S1O1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26465.inp" -scrdir="/scratch/" chk=000257550-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 000257550 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000032 0.085751 0.029020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.714859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.6961429666 252 580 252 84 84 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:16,10,13,14,11,12,9,8,3,4,1;21,20,19,18,17,15,7,5,6,2/E:(3,4)(5,6)(9,10);(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:34S3S1O1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564166 0.000000 1.631788 3.387229 0.000000 1.632471 3.404195 2.826823 0.000000 5.345600 4.498702 4.692749 6.875585 0.000000 3.348577 2.979873 3.118734 4.943688 2.276670 0.000000 4.082239 3.298422 3.556740 5.592095 1.294420 1.288109 0.000000 1.886073 3.601157 2.888672 2.834287 5.796123 3.542495 4.680555 0.000000 4.679782 5.995875 5.464984 5.366185 7.422501 5.313785 6.596761 2.794486 0.000000 6.200009 7.401975 6.943261 6.833407 8.551519 6.570673 7.851749 4.314499 1.520471 0.000000 2.848187 4.225512 3.233180 4.111092 5.196246 3.057566 4.290431 1.403373 2.470462 3.861090 0.000000 2.814113 4.377108 4.082131 3.037701 7.111471 4.837015 5.987226 1.405568 2.467716 3.858404 2.480112 0.000000 4.151421 5.419079 4.606272 5.213688 6.158705 4.154578 5.416716 2.402655 1.420160 2.555712 1.411784 2.835704 0.000000 4.129805 5.535610 5.230235 4.431104 7.820004 5.577026 6.820745 2.406421 1.420399 2.554603 2.840324 1.411339 2.444176 0.000000 3.241346 1.804765 3.182683 4.198475 3.650797 2.937778 2.556657 4.652773 7.193699 8.631308 5.024361 5.700539 6.355325 6.894274 0.000000 6.914183 7.619240 7.789884 7.597019 8.761443 6.887008 8.143883 5.079183 2.548261 1.553776 4.634025 4.610141 3.406046 3.374477 8.974056 0.000000 3.910869 2.886119 3.351332 5.164938 2.373226 2.390208 1.482617 5.060444 7.391298 8.764069 5.046126 6.300133 6.333653 7.357496 1.429811 9.123456 0.000000 4.019234 2.758361 3.915016 4.529896 4.773848 4.335825 3.824541 5.689211 8.360797 9.834076 6.239927 6.614445 7.603817 7.909268 1.424543 10.222789 2.435533 0.000000 5.047506 4.184376 4.183394 6.188078 2.747760 3.584696 2.450906 6.310477 8.653787 10.018782 6.241234 7.581961 7.528997 8.657208 2.479973 10.432116 1.412028 2.818929 0.000000 5.123781 4.094081 4.638829 5.658028 4.976347 5.093508 4.296581 6.819258 9.491298 10.963776 7.236837 7.838628 8.621812 9.125350 2.473830 11.404259 2.816623 1.408964 2.443178 0.000000 5.560275 4.662168 4.752762 6.396281 4.138167 4.791531 3.760146 7.087137 9.621252 11.046536 7.236332 8.265570 8.587833 9.458954 2.862128 11.498700 2.441416 2.444660 1.408481 1.414814 0.000000 6.670362 7.960822 7.179756 7.440599 8.560893 6.733009 7.979664 4.813638 2.163286 1.106068 4.088029 4.601116 2.693852 3.416077 9.025894 2.181011 8.995204 10.270386 10.172867 11.313230 11.267930 0.000000 6.660570 8.034512 7.478391 7.058881 9.508620 7.454512 8.738867 4.815398 2.163716 1.106414 4.596972 4.095765 3.406188 2.706998 9.320080 2.181066 9.554752 10.446007 10.813193 11.603928 11.770486 1.777846 0.000000 2.977589 4.134137 2.856236 4.472752 4.255741 2.286885 3.437981 2.180118 3.466382 4.745586 1.092537 3.464395 2.191504 3.932748 4.562026 5.454144 4.313863 5.825973 5.409767 6.675376 6.496113 4.803405 5.552560 0.000000 2.909296 4.408694 4.351767 2.537221 7.716606 5.470894 6.516618 2.177822 3.468362 4.749329 3.461823 1.094386 3.929600 2.196314 5.791922 5.433797 6.601860 6.508604 7.858718 7.772812 8.374557 5.563301 4.819909 4.353725 0.000000 5.013362 6.133292 5.222075 6.198447 6.110794 4.380793 5.579022 3.397838 2.180819 2.760460 2.165881 3.931678 1.095976 3.438920 6.909373 3.492256 6.676430 8.218856 7.788881 9.143693 8.951912 2.488964 3.731089 2.514337 5.025513 0.000000 4.981494 6.318847 6.178417 4.998813 8.870472 6.621192 7.856059 3.402719 2.181375 2.759019 3.936518 2.167843 3.439168 1.096219 7.776432 3.441165 8.338863 8.718248 9.652579 9.976326 10.398141 3.746653 2.512276 5.028933 2.524049 4.347319 0.000000 6.779847 7.324499 7.851820 7.301244 8.988722 7.027888 8.276610 5.029021 2.816669 2.205801 4.865321 4.353564 3.841281 3.178847 8.825289 1.104889 9.135254 10.008493 10.495219 11.261471 11.481557 3.106436 2.545479 5.766413 5.015816 4.178598 3.037195 0.000000 7.995954 8.716625 8.836358 8.649118 9.700804 7.904772 9.149594 6.145064 3.504617 2.200903 5.655527 5.635231 4.358065 4.332570 10.063901 1.104883 10.176573 11.322331 11.469425 12.495683 12.562525 2.515814 2.514744 6.441724 6.425192 4.288169 4.245118 1.789716 0.000000 6.791297 7.245438 7.568535 7.673917 7.977352 6.256320 7.469377 5.029016 2.817372 2.205591 4.387367 4.835209 3.225311 3.804174 8.514931 1.104707 8.548046 9.826436 9.833616 10.962595 10.965777 2.544591 3.106360 5.047859 5.737822 3.116450 4.121385 1.784468 1.789953 0.000000 4.090802 2.825455 4.324455 4.222160 5.738475 5.030323 4.711187 5.799016 8.488679 9.966936 6.563073 6.523446 7.897340 7.864470 2.163605 10.337667 3.422243 1.093963 3.912847 2.179030 3.440155 10.502514 10.494367 6.317965 6.243316 8.621016 8.569282 10.017054 11.441512 10.027692 0.000000 5.762945 5.044491 4.746501 7.023612 2.399634 3.821676 2.604922 6.835187 8.981291 10.273738 6.552559 8.171383 7.755032 9.144859 3.455940 10.685619 2.159971 3.911722 1.093154 3.444674 2.188330 10.318143 11.121643 5.609653 8.559674 7.865512 10.181661 10.848730 11.681582 10.022038 5.005534 0.000000 5.890083 4.926844 5.450863 6.183668 6.042403 6.169509 5.391069 7.667370 10.392510 11.882663 8.186068 8.604413 9.581451 9.935908 3.458919 12.345070 3.911194 2.170874 3.437350 1.094628 2.182786 12.264445 12.474022 7.671400 8.431145 10.146813 10.737138 12.158078 13.443007 11.944176 2.507498 4.356699 0.000000 6.557089 5.756392 5.622174 7.354575 4.784243 5.721379 4.621128 8.087932 10.602440 12.017563 8.184345 9.288477 9.525954 10.476390 3.956642 12.499394 3.431929 3.439040 2.170444 2.183615 1.094563 12.188886 12.748178 7.391063 9.401551 9.836304 11.427396 12.518825 13.552725 11.948566 4.349656 2.522898 2.522045 0.000000 C14H13NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:16,10,13,14,11,12,9,8,3,4,1;21,20,19,18,17,15,7,5,6,2/E:(3,4)(5,6)(9,10);(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:34S3S1O1O1O1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s9;s8;s8;s9s11;s9s12;s2;s10;s7s15;s15;s17;s18;s19s20;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5350940 0.1417697 0.1237375 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= 12880 NPrTT= 64739 LenC2= 10608 LenP2D= 32340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.40D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1690.70839628720 -1689.46136927124 1.247027015963 -1685.02915560140 4.432213669840 -1690.89984828772 -5.870692686325 -1689.53892303383 1.360925253890 -1691.51413673023 -1.975213696393 -1691.47083940989 0.043297320335 -1691.51157804257 -0.040738632682 -1691.54211922795 -0.030541185371 -1691.54331392539 -0.001194697442 -1691.54373220521 -0.000418279822 -1691.54384588931 -0.000113684103 -1691.54385760921 -0.000011719898 -1691.54386027892 -0.000002669710 -1691.54392797556 -0.000067696637 -1691.54390875452 0.000019221040 -1691.54392870197 -0.000019947453 -1691.54392910133 -0.000000399360 -1691.54392920006 -0.000000098731 -1691.54392933218 -0.000000132115 -1691.54392935244 -0.000000020266 -1691.54392935317 -0.000000000729 -1691.54392935323 -0.000000000054 -1691.54392935326 -0.000000000029 -1691.54392935331 -0.000000000059 -1691.54392935 25 1.685159547378e+03 -7.797168272171e+03 2.512768652473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226744. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.53D+03 2.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.51D+02 9.36D+00. 102 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.35D+00 4.23D-01. 102 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.55D-03 6.91D-03. 89 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.50D-06 1.04D-04. 19 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 8.27D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.39D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.994 8.647 222.204 -2.400 -15.406 141.527 780.091 126.792 624.757 36.255 -35.185 427.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2785S 2018-02-23T02:12:32.000+01:00 -88.28647 -88.10610 -18.80794 -18.80392 -18.78543 -18.78218 -14.21545 -9.99165 -9.97894 -9.96914 -9.94764 -9.94641 -9.94511 -9.94470 -9.94128 -9.94044 -9.93686 -9.93148 -9.92976 -9.91685 -9.89927 -7.87912 -7.70567 -5.89964 -5.89729 -5.89505 -5.72851 -5.72637 -5.71385 -1.11488 -0.97518 -0.95876 -0.89059 -0.82962 -0.81318 -0.75091 -0.74444 -0.73907 -0.70559 -0.69035 -0.67035 -0.64186 -0.62674 -0.57980 -0.57817 -0.57353 -0.54776 -0.53590 -0.49973 -0.48339 -0.47523 -0.46412 -0.45666 -0.44903 -0.43827 -0.42965 -0.42516 -0.41776 -0.41224 -0.40564 -0.40245 -0.38660 -0.38620 -0.38211 -0.36477 -0.35656 -0.35428 -0.33537 -0.33329 -0.33215 -0.31556 -0.30998 -0.28737 -0.27684 -0.27237 -0.26835 -0.26125 -0.25863 -0.25174 -0.25059 -0.24840 -0.24095 -0.23734 -0.21125 -0.16826 -0.13864 -0.08313 -0.07060 -0.06374 -0.05973 -0.03738 -0.01059 -0.00748 0.01625 0.06359 0.06746 0.07133 0.08803 0.09135 0.09679 0.10421 0.11163 0.12146 0.12894 0.13158 0.13761 0.14075 0.14569 0.15128 0.16164 0.16433 0.17188 0.18405 0.18905 0.20071 0.20560 0.21282 0.21965 0.22996 0.23930 0.24387 0.25154 0.25432 0.25676 0.27856 0.28226 0.29258 0.30365 0.30521 0.31000 0.31396 0.31737 0.32063 0.32981 0.33739 0.34602 0.34720 0.34924 0.35438 0.35689 0.35904 0.36331 0.37134 0.38003 0.38599 0.39206 0.39673 0.39922 0.40884 0.41256 0.42615 0.43169 0.43331 0.45136 0.46401 0.47079 0.47464 0.48502 0.50369 0.51626 0.52231 0.53233 0.53657 0.55314 0.56823 0.57828 0.58252 0.59888 0.59941 0.61052 0.62134 0.63428 0.64369 0.64914 0.66281 0.67408 0.68284 0.69808 0.70954 0.72588 0.73278 0.74103 0.74460 0.75698 0.79650 0.79849 0.81518 0.83162 0.86275 0.86882 0.87302 0.89909 0.91099 0.92178 0.93353 0.93817 0.95275 0.95584 0.96436 0.98920 1.00205 1.01673 1.04945 1.05895 1.06813 1.08127 1.09899 1.10375 1.10745 1.12619 1.17303 1.18456 1.22924 1.25813 1.31639 1.33282 1.35106 1.37832 1.44493 1.45487 1.49014 1.56196 1.73783 5.04784 5.07460 5.09639 5.14737 5.16380 5.23298 7.29359 7.43229 22.24198 22.27844 22.50223 22.50464 22.53648 22.55018 22.56783 22.61489 22.62025 22.63283 22.64444 22.68898 22.73500 22.76099 31.33789 41.38419 41.42090 41.44951 41.54457 191.51994 191.67659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.845507 0.103129 -0.492754 -0.499296 -0.204081 -0.195726 0.007430 -0.113015 0.510402 -0.532491 -0.178050 -0.237755 -0.407937 -0.380874 -0.407575 -0.666595 0.499221 -0.156970 -0.324681 -0.214731 -0.198151 0.217122 0.215631 0.299007 0.290925 0.249576 0.247718 0.223795 0.223784 0.227747 0.274736 0.282458 0.246126 0.246368 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 S S O O O O N C C C C C C C C C C C C C C 0.845507 0.103129 -0.492754 -0.499296 -0.204081 -0.195726 0.007430 -0.113015 0.510402 -0.099738 0.120957 0.053170 -0.158361 -0.133156 -0.407575 0.008731 0.499221 0.117766 -0.042223 0.031394 0.048217 0.00000 -3.49646959e-01 8.16634621e-02 3.32324625e-01 3.96993903e+02 8.64690156e+00 2.22204106e+02 -2.40012993e+00 -1.54057651e+01 1.41526890e+02 -18.5531 -5.9341 -0.0001 0.0013 0.0014 2.3126 7.1581 19.9889 24.8867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.9415 19.7059 24.6659 35.8239 47.7022 54.9175 90.5710 101.3237 115.2245 133.5104 155.0168 172.1735 184.0993 208.3521 210.6409 245.0880 254.5600 296.4675 302.3990 328.7366 348.9767 378.7642 387.8425 406.8197 413.8913 439.9825 444.4956 482.6813 526.6966 539.3629 587.2819 618.4005 633.7076 658.2876 698.8211 719.9652 732.2295 762.4097 780.7482 786.2675 792.9681 799.8824 836.0970 845.5908 891.3656 922.6813 962.6147 967.2180 974.8929 980.2080 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1.0453 1.1557 1.0970 6.1164 6.1560 5.9607 7.3170 1.0347 1.0601 1.1020 1.1003 1.1014 1.0895 1.0907 1.0869 1.0914 1.0954 1.0960 1.0949 1.0986 0.0004 0.0014 0.0019 0.0074 0.0094 0.0081 0.0350 0.0337 0.0428 0.0665 0.2157 0.0923 0.1740 0.0405 0.0969 0.2968 0.2808 0.2833 0.2401 0.3456 0.7687 0.2478 1.0972 0.2809 0.4266 1.0406 1.0731 0.5569 0.5392 0.9923 0.8167 1.5492 1.6724 1.3150 2.4349 1.0904 1.0334 1.3177 0.5301 0.4229 3.2515 5.4478 0.5356 0.6026 0.6503 9.4051 0.7240 1.3850 0.7773 0.7853 3.0139 0.8112 4.1763 1.9004 1.5347 0.9365 1.3509 1.7387 0.9587 1.3984 0.8748 0.9354 7.2410 2.2695 1.1372 1.3449 1.2615 1.5059 11.7153 5.5858 7.6422 1.3623 3.1683 3.0286 2.8223 2.4148 1.3344 1.4861 1.4355 8.7810 9.0778 8.8407 10.8710 5.4286 5.6008 6.0255 6.1687 6.1889 6.3088 6.3343 6.3427 6.4290 6.4689 6.5114 6.5396 6.5701 0.0945 3.5332 2.8593 0.0461 1.3204 1.0237 1.2866 0.2868 1.1810 0.7142 0.3802 4.9251 2.9941 0.6481 1.0056 2.4929 5.5106 3.1715 0.0446 34.6826 4.5612 0.2264 18.6343 0.4742 1.1360 49.4552 96.5477 8.4985 29.8725 0.9126 27.6769 0.7677 3.2011 10.1422 7.5509 1.3778 13.5690 0.7192 50.2320 2.1499 12.6665 66.6755 12.6958 38.2126 1.2797 43.8168 1.4051 10.9414 3.5192 1.1285 3.4765 0.5819 1.8793 0.0391 32.4844 2.6097 28.3548 24.5200 6.1145 1.3484 1.9090 30.3720 172.5933 25.5949 0.0438 2.2793 0.5072 1.7947 152.5376 3.8480 5.6192 9.0720 10.7507 9.5492 29.8042 17.1116 16.3440 11.9644 12.8771 7.8895 8.0667 15.5039 1.0740 36.0861 36.7310 5.3244 58.2623 36.2916 12.5965 9.1391 2.9869 8.4339 8.1526 6.5922 12.5253 10.3326 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 -0.02 0.02 0.04 0.05 0.00 -0.05 0.03 0.02 -0.02 0.03 0.01 -0.03 0.00 0.03 0.00 0.00 0.05 -0.02 0.01 0.05 -0.04 0.02 0.04 0.02 -0.02 0.03 -0.02 0.02 0.05 0.01 -0.01 0.04 -0.04 0.00 0.00 0.00 -0.13 -0.28 0.08 0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.02 -0.03 -0.02 -0.01 -0.03 0.01 0.01 -0.05 -0.01 0.10 0.24 0.13 0.01 0.12 -0.31 0.03 0.03 0.04 -0.03 0.03 -0.03 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