Gaussian 09 GINC-KIMIK2027 CBGUSER 000125203 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.10816099999994 0 1 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15918.inp" -scrdir="/scratch/" chk=000125203.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125203 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 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 4 6 6 7 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 16 16 3 8 9 12 3 4 5 10 28 17 29 17 15 25 16 26 27 30 31 14 15 18 19 16 20 21 22 23 17 24 1.6338 1.4514 1.4511 1.7151 1.627 1.6255 1.5066 1.6574 0.9809 1.3594 0.981 1.2242 1.4581 1.0198 1.4626 1.0188 1.0194 1.0281 1.0281 1.5351 1.5295 1.0967 1.0962 1.5364 1.0982 1.0976 1.0954 1.0957 1.5186 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 9 3 3 3 4 4 5 1 2 17 2 2 15 16 16 26 1 1 30 14 14 14 15 15 18 13 13 13 16 16 20 10 10 10 13 13 22 11 11 11 14 14 17 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 8 9 12 9 12 12 4 5 10 5 10 10 2 28 29 15 25 25 26 27 27 30 31 31 15 18 19 18 19 19 16 20 21 20 21 21 13 22 23 22 23 23 14 17 24 17 24 24 7 16 16 108.1943 108.7403 102.8708 120.5647 107.5254 107.5315 102.2989 113.599 105.9294 111.8799 106.3152 115.6833 115.446 118.8074 111.8492 119.7763 116.19 108.9166 110.3068 109.5193 106.0497 116.5872 116.5808 112.4234 110.9429 109.8471 110.0679 109.7012 108.9209 107.2829 114.9817 108.858 108.6936 108.5456 109.2572 106.1416 110.3439 109.4529 109.4862 110.5756 109.26 107.6731 112.7633 108.0898 107.3567 112.2696 109.2039 106.8782 122.5929 111.9689 125.438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 3 3 8 8 9 9 4 5 10 3 5 10 3 3 4 4 5 5 29 29 2 2 2 25 25 25 26 26 26 27 27 27 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 13 13 13 20 20 20 21 21 21 11 11 14 14 24 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 3 3 12 12 12 12 12 12 3 3 3 4 4 4 10 10 10 10 10 10 17 17 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 2 2 2 30 31 30 31 30 31 1 1 1 28 28 28 15 25 15 25 15 25 7 16 13 22 23 13 22 23 14 17 24 14 17 24 16 20 21 16 20 21 16 20 21 10 22 23 10 22 23 10 22 23 11 17 24 11 17 24 11 17 24 6 7 6 7 6 7 -66.4043 66.1855 -179.9978 68.2157 -68.4516 -45.8656 177.4671 -177.0889 46.2437 -68.8231 51.9387 -179.9986 73.9348 -48.0095 -175.1797 -66.8053 67.4335 -175.1272 -40.8884 60.0085 -165.7527 0.0257 -179.8372 -164.7983 73.2992 -44.5084 58.0132 -63.8892 178.3031 63.4558 -61.2534 -176.2208 -52.9003 -177.6095 67.4231 177.5904 55.5898 -59.6059 -60.9499 177.0495 61.8538 56.9629 -65.0377 179.7666 -179.6503 -58.4134 59.924 58.8044 -179.9587 -61.6213 -58.3461 62.8908 -178.7718 -60.1886 62.2034 -179.446 61.9808 -175.6272 -57.2767 177.3102 -60.2978 58.0527 -175.0006 5.1412 59.9964 -119.8618 -59.7189 120.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 9591 NPrTT= 47368 LenC2= 7768 LenP2D= 23819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00262 0.00336 0.00370 0.00428 0.00466 0.00535 0.00907 0.01177 0.01240 0.01327 0.01435 0.02210 0.02388 0.03640 0.03763 0.04030 0.04206 0.04420 0.04807 0.04867 0.05103 0.05326 0.05553 0.06771 0.08171 0.08381 0.09408 0.09839 0.11264 0.12048 0.12137 0.12309 0.12588 0.12908 0.13593 0.14787 0.15764 0.15982 0.16031 0.16118 0.16362 0.16963 0.17191 0.18367 0.19138 0.19390 0.19932 0.21250 0.21603 0.21920 0.21976 0.22408 0.24164 0.24979 0.25422 0.26742 0.29052 0.29357 0.29580 0.31827 0.32794 0.33947 0.33958 0.34064 0.34084 0.34186 0.34333 0.34770 0.37071 0.37941 0.39469 0.41548 0.42005 0.42995 0.43100 0.44408 0.44566 0.44956 0.48808 0.51286 0.52299 0.54002 0.65762 0.76190 0.93166 0.95253 RFO step: Lambda=-3.25110947D-08. 1 2 3 0.00175693 0.00000316 0.00000000 0.00000282 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.54893 3.02658 3.07697 3.30250 3.44083 3.23117 2.99322 3.20525 1.90811 2.63676 1.88095 2.36489 2.79319 1.93170 2.76803 1.93434 1.92634 1.93574 1.93485 2.91237 2.91523 2.09160 2.09404 2.95669 2.09382 2.09019 2.09460 2.08922 2.89138 2.10484 1.96543 1.82881 1.75153 2.13651 1.86758 1.87459 1.75453 1.97385 1.77511 2.11426 1.76769 2.02878 2.10218 1.96583 1.91372 2.15693 2.05987 2.06633 1.99989 2.02348 2.00619 1.99825 2.01154 2.08256 1.94708 1.93145 1.88398 1.89828 1.92255 1.87940 1.96474 1.91556 1.93508 1.86262 1.90126 1.88142 1.94315 1.91521 1.87792 1.91934 1.92707 1.87966 1.96684 1.89834 1.96148 1.93160 1.85939 1.84233 2.13774 1.94944 2.19601 -1.69079 0.67012 2.61210 1.44447 -1.07027 -0.60949 -3.12423 -2.93255 0.83590 -0.93876 1.34095 -2.75367 0.76531 -1.42220 2.58621 -1.82716 1.30237 2.65152 -0.50214 0.32447 -2.82919 0.00788 -3.13494 -2.17009 1.98413 -0.05631 0.98361 -1.14536 3.09739 2.23759 0.08896 -1.94446 -1.64427 2.49028 0.45686 2.96212 0.89031 -1.18628 -1.20500 3.00638 0.92979 0.84757 -1.22425 2.98235 -3.12009 -0.99351 1.07831 1.02785 -3.12876 -1.05693 -1.02814 1.09844 -3.11292 -1.05878 1.07119 3.06560 1.04376 -3.10946 -1.11505 3.07066 -1.08256 0.91185 3.12716 -0.01571 0.95753 -2.18534 -1.04761 2.09271 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00014 -0.00008 -0.00014 -0.00008 0.00044 -0.00013 0.00001 0.00003 -0.00002 0.00007 0.00001 0.00003 0.00004 -0.00002 0.00006 -0.00005 -0.00008 -0.00006 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00015 -0.00005 0.00004 -0.00002 0.00000 -0.00014 -0.00017 -0.00012 0.00015 -0.00002 -0.00001 -0.00003 0.00004 -0.00009 0.00010 -0.00016 -0.00002 0.00017 -0.00003 -0.00031 -0.00004 -0.00009 -0.00015 0.00006 0.00008 0.00019 0.00031 0.00015 0.00011 0.00017 0.00040 -0.00009 0.00007 0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00003 -0.00016 0.00002 0.00005 0.00008 -0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00014 0.00011 -0.00037 -0.00025 0.00002 0.00035 -0.00004 -0.00002 0.00006 -0.00059 -0.00058 -0.00050 0.00077 -0.00036 0.00092 -0.00021 0.00093 -0.00020 -0.00032 -0.00035 -0.00043 0.00105 0.00100 0.00090 -0.00074 -0.00133 -0.00065 -0.00124 -0.00075 -0.00133 0.00003 0.00043 0.00046 0.00047 0.00047 0.00105 0.00106 0.00105 -0.00418 -0.00403 -0.00431 -0.00332 -0.00318 -0.00346 0.00017 0.00034 0.00024 0.00014 0.00031 0.00021 0.00024 0.00041 0.00031 -0.00011 -0.00014 -0.00013 -0.00013 -0.00016 -0.00015 -0.00015 -0.00018 -0.00017 0.00020 0.00026 0.00056 0.00014 0.00020 0.00050 0.00013 0.00018 0.00048 0.00154 0.00196 0.00146 0.00188 0.00136 0.00178 -0.00003 0.00005 0.00002 -0.00007 0.00006 0.00007 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00015 -0.00002 0.00000 -0.00005 0.00007 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00006 0.00005 0.00002 0.00007 0.00005 -0.00002 -0.00003 -0.00019 -0.00006 -0.00017 0.00008 0.00011 0.00005 -0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00007 0.00013 -0.00009 -0.00007 0.00003 0.00008 -0.00002 0.00001 0.00001 -0.00010 -0.00012 -0.00011 0.00017 -0.00020 0.00015 -0.00022 0.00014 -0.00022 0.00003 0.00008 0.00000 0.00009 0.00002 0.00006 -0.00039 -0.00065 -0.00041 -0.00067 -0.00042 -0.00067 0.00005 0.00016 0.00047 0.00044 0.00048 0.00073 0.00070 0.00074 -0.00102 -0.00097 -0.00109 -0.00160 -0.00155 -0.00167 0.00019 0.00022 0.00021 0.00023 0.00027 0.00026 0.00021 0.00024 0.00023 0.00020 0.00024 0.00018 0.00014 0.00018 0.00012 0.00020 0.00024 0.00018 0.00032 0.00038 0.00045 0.00025 0.00031 0.00038 0.00031 0.00037 0.00044 0.00038 0.00049 0.00043 0.00054 0.00039 0.00050 0.00012 -0.00003 -0.00011 -0.00015 0.00050 -0.00007 -0.00001 0.00003 0.00001 0.00008 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00005 -0.00007 -0.00007 -0.00001 0.00003 0.00000 -0.00001 0.00012 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00019 -0.00012 0.00010 0.00005 0.00001 -0.00005 0.00003 -0.00007 0.00013 -0.00020 -0.00001 0.00020 -0.00009 -0.00026 -0.00002 -0.00002 -0.00010 0.00004 0.00005 0.00000 0.00025 -0.00002 0.00019 0.00027 0.00046 -0.00009 0.00011 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00004 -0.00014 0.00005 0.00008 0.00011 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 0.00007 0.00024 -0.00045 -0.00032 0.00005 0.00042 -0.00006 -0.00001 0.00007 -0.00070 -0.00070 -0.00062 0.00094 -0.00056 0.00107 -0.00042 0.00107 -0.00042 -0.00029 -0.00027 -0.00044 0.00114 0.00102 0.00096 -0.00114 -0.00198 -0.00106 -0.00190 -0.00116 -0.00201 0.00008 0.00059 0.00093 0.00091 0.00094 0.00178 0.00176 0.00179 -0.00520 -0.00500 -0.00541 -0.00492 -0.00473 -0.00513 0.00036 0.00056 0.00046 0.00037 0.00057 0.00047 0.00045 0.00065 0.00054 0.00009 0.00010 0.00005 0.00001 0.00002 -0.00003 0.00005 0.00006 0.00001 0.00052 0.00064 0.00100 0.00039 0.00051 0.00087 0.00043 0.00055 0.00092 0.00192 0.00245 0.00189 0.00241 0.00175 0.00228 3.54904 3.02655 3.07686 3.30235 3.44133 3.23111 2.99321 3.20528 1.90811 2.63684 1.88097 2.36491 2.79321 1.93169 2.76804 1.93431 1.92629 1.93567 1.93478 2.91236 2.91526 2.09161 2.09404 2.95681 2.09378 2.09022 2.09459 2.08922 2.89139 2.10466 1.96530 1.82891 1.75159 2.13652 1.86753 1.87462 1.75445 1.97398 1.77491 2.11425 1.76789 2.02869 2.10192 1.96581 1.91370 2.15683 2.05991 2.06638 1.99989 2.02373 2.00617 1.99844 2.01182 2.08302 1.94698 1.93156 1.88402 1.89828 1.92250 1.87939 1.96474 1.91553 1.93511 1.86248 1.90131 1.88150 1.94326 1.91517 1.87791 1.91932 1.92703 1.87965 1.96691 1.89857 1.96102 1.93128 1.85944 1.84276 2.13768 1.94943 2.19608 -1.69149 0.66942 2.61149 1.44540 -1.07083 -0.60842 -3.12465 -2.93148 0.83548 -0.93905 1.34068 -2.75411 0.76645 -1.42118 2.58717 -1.82830 1.30039 2.65046 -0.50404 0.32330 -2.83120 0.00796 -3.13435 -2.16916 1.98504 -0.05536 0.98539 -1.14360 3.09918 2.23239 0.08395 -1.94987 -1.64920 2.48555 0.45173 2.96248 0.89087 -1.18582 -1.20462 3.00695 0.93026 0.84801 -1.22360 2.98290 -3.12000 -0.99342 1.07836 1.02786 -3.12874 -1.05696 -1.02809 1.09849 -3.11292 -1.05826 1.07183 3.06660 1.04415 -3.10895 -1.11417 3.07109 -1.08201 0.91277 3.12908 -0.01326 0.95941 -2.18293 -1.04586 2.09499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.009040 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216106e-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 1 1 1 1 2 2 2 2 4 6 6 7 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 16 16 3 8 9 12 3 4 5 10 28 17 29 17 15 25 16 26 27 30 31 14 15 18 19 16 20 21 22 23 17 24 1.878 1.6016 1.6283 1.7476 1.8208 1.7099 1.5839 1.6961 1.0097 1.3953 0.9954 1.2514 1.4781 1.0222 1.4648 1.0236 1.0194 1.0243 1.0239 1.5412 1.5427 1.1068 1.1081 1.5646 1.108 1.1061 1.1084 1.1056 1.5301 1.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 9 3 3 3 4 4 5 1 2 17 2 2 15 16 16 26 1 1 30 14 14 14 15 15 18 13 13 13 16 16 20 10 10 10 13 13 22 11 11 11 14 14 17 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 8 9 12 9 12 12 4 5 10 5 10 10 2 28 29 15 25 25 26 27 27 30 31 31 15 18 19 18 19 19 16 20 21 20 21 21 13 22 23 22 23 23 14 17 24 17 24 24 7 16 16 112.6106 104.783 100.3555 122.4131 107.0044 107.406 100.527 113.0933 101.7062 121.1381 101.2811 116.2404 120.4458 112.634 109.6482 123.5828 118.0218 118.3919 114.585 115.9369 114.9462 114.4915 115.2529 119.3219 111.5593 110.6638 107.9441 108.7634 110.1539 107.6817 112.5711 109.7536 110.8717 106.7204 108.9339 107.7975 111.3345 109.7335 107.5967 109.9702 110.4128 107.6967 112.6917 108.7668 112.3843 110.6728 106.535 105.558 122.4835 111.6944 125.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 12 3 3 8 8 9 9 4 5 10 3 5 10 3 3 4 4 5 5 29 29 2 2 2 25 25 25 26 26 26 27 27 27 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 13 13 13 20 20 20 21 21 21 11 11 14 14 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 3 3 3 12 12 12 12 12 12 3 3 3 4 4 4 10 10 10 10 10 10 17 17 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 2 2 2 30 31 30 31 30 31 1 1 1 28 28 28 15 25 15 25 15 25 7 16 13 22 23 13 22 23 14 17 24 14 17 24 16 20 21 16 20 21 16 20 21 10 22 23 10 22 23 10 22 23 11 17 24 11 17 24 11 17 24 6 7 6 7 6 -96.8753 38.3948 149.6626 82.762 -61.3218 -34.9211 -179.005 -168.0228 47.8934 -53.7869 76.8307 -157.7739 43.8492 -81.4863 148.1789 -104.6886 74.6201 151.9209 -28.7704 18.5906 -162.1006 0.4516 -179.6186 -124.337 113.682 -3.2262 56.3567 -65.6243 177.4675 128.2044 5.0969 -111.4094 -94.21 142.6826 26.1763 169.717 51.0109 -67.9687 -69.0412 172.2527 53.2731 48.562 -70.1441 170.8763 -178.7679 -56.9242 61.7826 58.8916 -179.2647 -60.5579 -58.908 62.9358 -178.3574 -60.6634 61.3746 175.6459 59.8033 -178.1587 -63.8874 175.936 -62.0261 52.2452 179.1729 -0.9001 54.8622 -125.2108 -60.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.10816099999994 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756964 0.000000 1.633809 1.627030 0.000000 3.187932 1.625450 2.532982 0.000000 3.188838 1.506590 2.622915 2.595597 0.000000 9.375391 7.039601 7.944729 8.126404 6.996492 0.000000 9.893955 7.391448 8.331089 8.142045 7.724924 2.267058 0.000000 1.451380 3.193751 2.501329 3.943669 2.924783 9.290163 10.120200 0.000000 1.451114 3.201783 2.509674 2.850458 3.750623 10.198937 10.501565 2.520754 0.000000 4.143571 1.657392 2.621901 2.627289 2.679767 5.737760 5.850101 4.642463 4.652726 0.000000 9.023497 6.976009 7.408969 7.860744 7.656819 3.629268 2.713249 9.443594 9.762164 5.363804 0.000000 1.715068 4.151831 2.618995 4.624670 4.739226 10.243951 10.741117 2.558731 2.558626 5.209477 9.469641 0.000000 6.262507 4.002543 4.680070 5.050528 4.584511 3.627519 3.715708 6.574901 6.996313 2.452774 3.074953 7.029140 0.000000 7.182128 5.206746 5.660760 6.435940 5.597918 2.937224 3.511165 7.338493 8.106710 3.811540 2.497735 7.754377 1.535144 0.000000 4.779854 2.696929 3.238486 4.003107 3.306862 4.766032 5.194910 5.053511 5.614102 1.458130 4.459419 5.590594 1.529477 2.524771 0.000000 8.650962 6.554897 7.091350 7.637583 6.971124 2.387225 2.441445 8.854252 9.503989 5.041216 1.462609 9.210520 2.590246 1.536394 3.925780 0.000000 9.286591 6.915621 7.749649 7.878790 7.160160 1.359425 1.224186 9.411111 10.035051 5.424582 2.413453 10.070291 3.115492 2.536745 4.522523 1.518610 0.000000 6.702677 4.179106 5.179355 5.082119 4.564790 3.188786 3.225563 6.932781 7.321371 2.694847 3.453628 7.673028 1.096654 2.168517 2.161675 2.853639 2.799449 0.000000 6.503845 4.319913 4.873507 5.117465 5.184078 4.288997 3.800720 7.034781 7.110009 2.679066 2.746830 7.160662 1.096171 2.170966 2.151321 2.826737 3.460208 1.765932 0.000000 6.983811 5.364288 5.494839 6.648377 5.875271 3.905583 4.421200 7.198497 7.995950 4.070962 2.755736 7.318600 2.156987 1.098213 2.716739 2.154041 3.469065 3.066580 2.524458 0.000000 7.199232 5.272622 5.793596 6.633396 5.365843 2.634625 3.901553 7.135992 8.208231 4.092829 3.428881 7.851433 2.154392 1.097574 2.746103 2.162752 2.779512 2.497473 3.066493 1.755265 0.000000 4.531586 3.046934 3.002081 4.375596 3.813494 5.416445 5.836416 4.906729 5.499249 2.095230 4.593115 5.018756 2.171841 2.763014 1.095426 4.199004 5.096847 3.074534 2.512025 2.497207 3.087288 0.000000 4.813153 2.832349 3.473975 4.320986 2.907903 4.586214 5.465998 4.762864 5.766758 2.095872 5.039562 5.730625 2.155345 2.755155 1.095724 4.210385 4.662969 2.496214 3.055497 3.043999 2.520363 1.768997 0.000000 9.296650 7.363217 7.785733 8.548909 7.693445 2.618698 3.105025 9.413407 10.251027 5.927350 2.073168 9.749707 3.516893 2.161181 4.684799 1.096380 2.115429 3.839696 3.817953 2.456932 2.472540 4.820947 4.835543 0.000000 4.501637 2.297550 2.951149 2.772568 3.564983 6.110438 5.860581 5.253334 4.842042 1.019757 5.153738 5.396498 2.627931 4.049935 2.032277 5.116757 5.575095 2.967579 2.415212 4.227110 4.567614 2.399614 2.937763 6.058449 0.000000 8.661842 6.496119 7.029295 7.214373 7.272984 3.912102 2.622110 9.175547 9.271448 4.845220 1.018772 9.199382 2.767893 2.742509 4.185706 2.052162 2.627485 3.034099 2.188357 3.128578 3.735491 4.432439 4.893879 2.932027 4.519028 0.000000 8.767876 6.968666 7.175987 7.892214 7.749618 4.405571 3.725252 9.249121 9.555381 5.412527 1.019416 9.036966 3.292003 2.652738 4.455743 2.043232 3.309553 3.938812 2.864278 2.485107 3.647451 4.342542 5.110031 2.405070 5.141540 1.628301 0.000000 3.037995 2.267363 2.913114 0.980928 2.856373 8.969723 9.064507 3.730642 2.357886 3.544913 8.830097 4.552646 5.980474 7.330985 4.860476 8.569072 8.790233 5.990912 6.088525 7.524498 7.460606 5.187338 5.061254 9.460445 3.741940 8.193315 8.851577 0.000000 9.933503 7.490676 8.534922 8.477089 7.355033 0.980967 2.386998 9.813003 10.682852 6.239637 4.357962 10.911413 4.304220 3.834113 5.422199 3.260849 1.950111 3.660778 4.939155 4.844784 3.515057 6.177253 5.201956 3.524663 6.627106 4.525137 5.217933 9.291793 0.000000 2.361517 4.510056 2.956768 5.270262 4.989647 10.009402 10.644773 2.795087 3.482122 5.403872 9.258909 1.028097 6.939186 7.470483 5.513571 8.937766 9.882657 7.661025 7.138216 6.941177 7.512386 4.823978 5.576115 9.374143 5.657674 9.097860 8.775051 5.305667 10.728183 0.000000 2.361419 4.511491 2.958566 4.766954 5.349736 10.588159 10.887798 3.482312 2.797125 5.406126 9.475073 1.028065 7.208657 7.986133 5.865577 9.374431 10.285924 7.898202 7.183709 7.504760 8.217143 5.234729 6.181899 9.947136 5.398975 9.158400 8.989390 4.741104 11.273552 1.708872 0.000000 0.9687772 0.1211322 0.1180492 -18.80110 -18.79173 -18.77116 -18.73998 -14.05709 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N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74095 1.22755 0.97453 1.00748 1.19454 0.26086 1.79676 1.79883 1.80143 0.20917 0.20852 0.20700 0.70343 0.73487 0.76876 0.42730 0.45590 0.22797 0.74216 1.22746 0.95180 1.02910 1.04514 0.06994 1.83225 1.83073 1.83339 0.16453 0.16561 0.16447 0.59868 0.56859 0.60310 0.34531 0.27488 0.17701 1.13232 0.85930 0.92457 0.98749 1.02133 1.16982 1.29249 0.32837 0.44921 0.50988 1.13213 0.85971 0.91983 0.93730 1.10117 1.23354 1.18275 0.36075 0.47658 0.47593 1.13258 0.85909 0.96022 0.99273 1.19082 1.12233 1.06549 0.44572 0.42158 0.35932 1.13228 0.85945 0.95030 0.86722 1.24658 1.09782 1.13586 0.48058 0.29656 0.33627 1.13250 0.85918 0.97737 0.83615 1.03017 1.20143 1.16167 0.33648 0.35273 0.31689 1.13263 0.85891 0.97174 1.01301 1.23045 1.20929 0.94320 0.42564 0.41713 0.25255 1.13257 0.85900 0.96280 1.01358 1.14202 1.14525 1.11346 0.38953 0.39720 0.36541 1.15921 0.83108 0.81532 0.84401 0.97295 1.17633 0.97064 0.23297 0.46714 0.21559 1.15941 0.83094 0.84917 0.78167 1.20194 0.94654 0.91383 0.51823 0.13893 0.16310 1.15933 0.83109 0.83731 0.81468 1.18941 0.89065 1.00946 0.54602 0.18749 0.26289 1.17424 0.81419 0.72393 0.61194 0.85553 0.92666 0.90034 0.05983 0.17592 0.12691 1.17427 0.81419 0.72504 0.62125 0.85184 0.90963 0.91562 0.03454 0.17030 0.19593 1.17427 0.81423 0.73128 0.63176 0.84945 0.89737 0.90573 0.05197 0.12973 0.16285 1.17429 0.81407 0.73267 0.59045 0.89766 0.88116 0.84657 0.07785 0.16778 0.06929 1.17459 0.81390 0.81051 0.21188 0.76630 0.89573 0.79836 0.16621 0.13663 0.08614 0.51498 0.22636 0.51902 0.31451 0.51766 0.27234 0.51388 0.25073 0.52074 0.25585 0.51510 0.22226 0.51598 0.20694 0.49334 0.17563 0.50776 0.21987 0.51124 0.23037 0.45592 0.10918 0.47624 0.13726 0.48186 0.16575 0.48279 0.16918 0.5422 -6.2007 -1.4742 6.3966 -147.8423 -104.2533 -122.1418 15.9652 23.1882 1.4158 -23.0965 20.4925 2.6040 15.9652 23.1882 1.4158 93.1813 -27.6023 -11.1025 22.0458 -24.2784 52.1126 63.1822 -10.2160 4.1791 22.9664 -11170.7703 -748.9100 -599.0556 304.3787 713.9653 115.2260 12.1759 24.3042 20.6874 -1445.8834 -1824.7231 -227.9324 80.1913 93.8626 55.8570 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 0 277.10816099999994 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210568 0.000000 1.878011 1.820807 0.000000 3.427471 1.709864 2.715985 0.000000 3.896999 1.583945 2.843703 2.869405 0.000000 9.788082 6.603352 8.158886 7.276535 6.269709 0.000000 10.230011 7.071302 8.594833 7.324740 7.218052 2.321334 0.000000 1.601599 4.108233 2.899113 4.659745 4.227990 10.392751 11.139306 0.000000 1.628265 3.378213 2.781846 2.777258 4.165636 9.835703 10.067105 2.830558 0.000000 4.480102 1.696145 2.728638 2.633482 2.785945 5.703080 5.904826 5.491979 4.731173 0.000000 9.776092 6.880738 7.959204 7.447491 7.318315 3.679114 2.759011 10.715145 9.955833 5.319083 0.000000 1.747609 4.447429 2.785855 4.551708 5.406366 10.899752 11.139166 2.693761 2.721734 5.288007 10.342073 0.000000 6.921699 3.901014 5.132486 4.723350 4.264423 3.510569 3.735188 7.767687 7.145591 2.494743 3.061389 7.735518 0.000000 8.131233 5.183474 6.304303 6.190082 5.259321 2.896509 3.578947 8.808699 8.511503 3.860211 2.522265 8.928990 1.541160 0.000000 5.595850 2.799141 3.757822 4.010489 3.247863 4.746366 5.258329 6.357960 6.054821 1.478094 4.404463 6.395509 1.542673 2.549964 0.000000 9.486221 6.454013 7.674053 7.214435 6.584040 2.422048 2.479618 10.256658 9.718866 5.069898 1.464778 10.254753 2.583459 1.564613 3.944798 0.000000 9.781488 6.606546 8.079783 7.144422 6.606401 1.395313 1.251447 10.565358 9.796486 5.434110 2.434890 10.721926 3.064740 2.545455 4.537841 1.530052 0.000000 6.983740 3.805097 5.326167 4.415671 3.995829 3.057752 3.336882 7.822596 7.003106 2.727488 3.549004 7.978763 1.106828 2.191835 2.168724 2.915811 2.809372 0.000000 7.206168 4.339829 5.430995 4.883315 5.015513 4.082450 3.653901 8.222608 7.343154 2.749726 2.613844 7.832328 1.108120 2.157640 2.187634 2.710819 3.270920 1.788308 0.000000 8.215676 5.515663 6.348708 6.643244 5.694227 3.895770 4.472231 8.862788 8.768239 4.109904 2.739470 8.844163 2.181077 1.107999 2.725093 2.161755 3.476417 3.101414 2.558561 0.000000 8.226216 5.273304 6.463033 6.417597 5.013428 2.580115 3.972246 8.726960 8.651191 4.230776 3.454641 9.176708 2.193909 1.106079 2.876581 2.189633 2.794364 2.503984 3.084484 1.788924 0.000000 5.816030 3.472270 3.940840 4.735232 4.024814 5.400595 5.851555 6.546730 6.488054 2.125956 4.464746 6.361177 2.185498 2.774495 1.108412 4.175359 5.080369 3.090767 2.546607 2.485674 3.225023 0.000000 5.540647 2.774737 3.802200 4.235286 2.659469 4.676149 5.647266 6.047138 6.092630 2.096447 5.067755 6.543034 2.189027 2.818981 1.105569 4.316374 4.792623 2.514439 3.105968 3.067341 2.702703 1.787698 0.000000 10.291649 7.298948 8.465318 8.184766 7.284375 2.634226 3.134739 10.954847 10.621049 5.964984 2.151470 11.067371 3.508879 2.163469 4.708095 1.113835 2.120349 3.864203 3.745771 2.471935 2.426233 4.820891 4.924569 0.000000 4.740848 2.356045 3.101762 2.697749 3.680776 6.112507 5.924246 5.959272 4.833260 1.022211 5.215797 5.299865 2.796309 4.235850 2.160224 5.245033 5.625919 3.080126 2.631023 4.438105 4.811824 2.567271 3.015841 6.218955 0.000000 10.162897 7.228897 8.404656 7.579006 7.720766 3.823853 2.264760 11.184929 10.186227 5.709224 1.023610 10.746858 3.551507 3.291393 4.988973 2.107355 2.440701 3.799833 2.974799 3.684950 4.167752 5.183192 5.688672 2.825835 5.501471 0.000000 10.344875 7.575203 8.499889 8.221420 8.041540 4.449684 3.651243 11.263285 10.629205 5.962238 1.019374 10.795688 3.802344 3.072395 4.977276 2.119164 3.290174 4.440609 3.338830 2.939961 3.981100 4.825246 5.646307 2.378605 5.835703 1.722521 0.000000 2.858867 2.296092 2.752669 1.009726 3.293074 8.232103 8.317904 4.116304 1.866386 3.489398 8.441375 4.023691 5.699082 7.146001 4.876466 8.210459 8.142780 5.407750 5.862809 7.557944 7.335650 5.523629 5.023378 9.168313 3.542994 8.576121 9.197975 0.000000 10.146930 6.954263 8.612523 7.460937 6.562780 0.995355 2.405016 10.758628 10.055829 6.198737 4.398087 11.338361 4.186374 3.808169 5.409899 3.291643 1.967639 3.520766 4.711850 4.846369 3.490552 6.170449 5.313365 3.542848 6.587362 4.348138 5.220976 8.391538 0.000000 2.363828 4.974845 3.185482 5.349106 5.809557 11.268052 11.615756 2.801145 3.631621 5.720417 10.643045 1.024349 8.077606 9.151093 6.658394 10.532998 11.112409 8.419707 8.213678 8.959180 9.368986 6.483971 6.751032 11.276500 5.802546 11.127976 11.024357 4.902617 11.770338 0.000000 2.372589 4.520869 2.998164 4.395735 5.712105 10.821515 10.849451 3.616175 2.911865 5.129624 9.997637 1.023878 7.554420 8.811000 6.320595 10.046191 10.519763 7.821592 7.509228 8.724030 9.174988 6.267186 6.636252 10.909633 4.946020 10.344918 10.439616 3.931961 11.258346 1.767726 0.000000 1.0053827 0.1099391 0.1081370 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= 201 201 201 201 201 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 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= 9591 NPrTT= 47368 LenC2= 7549 LenP2D= 22987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.96D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.59008618243 -1625.65747961198 0.932606570445 -1626.94589316533 -1.288413553349 -1627.28104860587 -0.335155440533 -1627.49313089408 -0.212082288217 -1627.56500378303 -0.071872888950 -1627.57105740206 -0.006053619031 -1627.57288627530 -0.001828873241 -1627.57305290083 -0.000166625527 -1627.57306286818 -0.000009967348 -1627.57306596568 -0.000003097496 -1627.57293128696 0.000134678714 -1627.57293088996 0.000000396997 -1627.57293148717 -0.000000597205 -1627.57293159421 -0.000000107043 -1627.57293160629 -0.000000012083 -1627.57293160771 -0.000000001410 -1627.57293160784 -0.000000000134 -1627.57293160787 -0.000000000031 -1627.57293160788 -0.000000000011 -1627.57293161 20 1.624336007707e+03 -7.095044612236e+03 2.216002392164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13329752e-01 -2.43956293e+00 -5.80004675e-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 15 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022943558 -0.120503554 0.005701854 0.052213715 0.049596518 -0.016160461 0.046986130 -0.070975608 -0.025480946 -0.003291374 0.017059618 -0.047500613 -0.003216285 0.034002262 0.074069007 -0.008259490 -0.003102813 0.030267909 0.013624471 0.021242745 -0.029604298 -0.008278432 0.036907430 0.154718845 -0.081371461 0.088976244 -0.118171507 0.013947922 -0.012691709 -0.028699359 -0.000707405 -0.005633630 -0.006963964 0.002646654 -0.033008271 -0.009420505 0.001763453 -0.000147910 0.004478580 -0.008182631 0.002787517 0.010223052 0.009933336 0.001018198 0.012487140 0.002403794 -0.001283972 -0.003479652 -0.008015013 -0.019242560 0.000352002 -0.000736966 0.006310236 -0.000394196 0.001011633 -0.002045865 -0.009198993 -0.000134301 -0.007547200 -0.000610757 -0.000403386 0.002333948 0.006416218 0.000967599 -0.011600627 0.002304812 -0.001561337 0.002588876 0.005496164 0.001658947 -0.002857137 0.006674273 -0.000728106 0.007916549 -0.010661665 0.004459569 0.010685292 -0.009489911 0.001660673 -0.013230989 0.000386979 -0.005035024 0.001098128 -0.000494491 0.005049661 0.010107210 -0.000715560 -0.001986704 0.005883575 0.003877822 -0.003476080 0.005357500 -0.000407781 0.154718845 0.032572054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1627.69525693730 -1627.69526938778 -0.000012450479 -1627.69526611636 0.000003271418 -1627.69526958816 -0.000003471795 -1627.69526964847 -0.000000060318 -1627.69526968050 -0.000000032026 -1627.69526968320 -0.000000002699 -1627.69526968347 -0.000000000269 -1627.69526968345 0.000000000013 -1627.69526968347 -0.000000000013 -1627.69526968 10 1.621703427940e+03 -6.935296649030e+03 2.138925497593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 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 -88.364121 -76.522232 -18.825506 -18.821431 -18.814783 -18.813245 -18.796405 -18.783131 -18.755754 -14.072543 -14.039856 -13.984233 -10.050641 -9.964044 -9.949280 -9.908943 -9.902188 -7.952550 -6.491653 -5.972058 -5.971427 -5.970121 -4.708240 -4.707957 -4.707074 -1.038851 -1.032752 -0.972402 -0.952886 -0.933590 -0.917164 -0.890747 -0.868332 -0.848150 -0.821726 -0.724977 -0.678947 -0.659172 -0.623869 -0.579237 -0.563146 -0.536976 -0.534504 -0.520502 -0.499649 -0.487578 -0.480453 -0.448382 -0.446672 -0.438489 -0.431193 -0.426363 -0.420382 -0.406322 -0.386804 -0.377586 -0.367560 -0.355268 -0.347046 -0.341365 -0.330067 -0.315420 -0.311088 -0.307611 -0.301494 -0.300285 -0.290806 -0.289946 -0.286515 -0.284130 -0.276298 -0.257566 -0.254269 -0.249252 -0.233033 -0.191208 -0.158689 -0.080580 -0.065236 -0.058790 -0.046459 -0.009612 0.019910 0.023967 0.025050 0.036771 0.057212 0.066213 0.084679 0.093866 0.097286 0.105643 0.107339 0.120341 0.122896 0.134370 0.148874 0.154654 0.163227 0.174053 0.185947 0.193554 0.195011 0.206398 0.220261 0.223791 0.256093 0.273238 0.276611 0.307127 0.317855 0.334436 0.338768 0.359985 0.372804 0.380169 0.382542 0.386828 0.399139 0.400299 0.412079 0.416209 0.419095 0.429774 0.439575 0.447586 0.460051 0.469432 0.473099 0.493290 0.496537 0.507576 0.524616 0.554785 0.572356 0.591049 0.597517 0.603121 0.610432 0.614638 0.634771 0.638715 0.663320 0.675226 0.690172 0.709645 0.726748 0.737158 0.747944 0.762139 0.769228 0.776518 0.798196 0.806777 0.814955 0.830676 0.840889 0.847208 0.863985 0.871922 0.887717 0.906811 0.922164 0.940508 0.958535 0.975629 0.988551 1.004124 1.012374 1.020362 1.025733 1.043115 1.065255 1.075625 1.094597 1.143925 1.177346 1.190201 1.236624 1.295020 1.301524 1.341201 1.406176 1.442118 1.514991 1.557909 1.612608 1.672266 1.703392 4.582933 4.653144 4.692767 4.971083 4.990230 5.028905 6.138341 7.103388 22.373542 22.511567 22.576161 22.625847 22.658302 31.325927 31.428324 31.472957 41.353763 41.371297 41.413361 41.446580 41.483031 41.508866 41.514878 166.483911 191.302701 121.099157 106.133646 29.116044 29.118410 29.117802 29.118533 29.117210 29.117101 29.118563 22.046384 22.047096 22.049433 15.957134 15.959275 15.959425 15.957560 15.957228 18.410652 15.608954 17.473154 17.477760 17.481496 14.672802 14.678985 14.674224 2.559059 2.510051 2.543399 2.844827 2.863045 2.787865 2.811136 2.184350 2.061107 1.775964 1.523328 1.746999 2.783815 1.817099 2.036368 1.609424 1.576721 1.474413 2.045652 1.616299 2.381546 1.316467 1.328606 1.685914 2.480376 2.221317 2.241241 1.414281 1.421005 1.678332 1.693646 2.184715 1.328120 1.989460 2.211104 1.500420 1.655172 1.860539 2.129898 2.115807 1.290961 2.366976 2.293073 2.289950 2.312348 2.378755 2.121716 2.259649 2.389511 2.000320 1.671541 3.463436 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74109 1.22733 0.97763 1.00596 1.18802 0.45314 1.79599 1.79590 1.79671 0.20987 0.20922 0.20797 0.67605 0.68591 0.70794 0.46752 0.38038 0.28154 0.74223 1.22736 0.95320 1.02871 1.04347 0.19229 1.82906 1.82942 1.83113 0.16594 0.16564 0.16471 0.54593 0.55256 0.57816 0.29953 0.30404 0.17229 1.13280 0.85897 0.96651 0.98113 0.88152 1.10134 1.29652 0.33594 0.50149 0.54329 1.13237 0.85946 0.93788 0.95976 1.10449 1.22994 1.10135 0.39255 0.49821 0.46793 1.13275 0.85900 0.97238 1.00018 1.18455 1.13261 0.98823 0.47960 0.45318 0.36573 1.13236 0.85938 0.95407 0.88785 1.26263 1.03406 1.15053 0.50672 0.24209 0.37988 1.13254 0.85915 0.97721 0.85308 1.02020 1.25257 1.10148 0.36823 0.39836 0.27570 1.13292 0.85879 0.99115 1.01410 1.12916 1.24065 0.87931 0.42568 0.48262 0.30344 1.13283 0.85894 0.97671 1.01649 1.21964 0.99234 1.05994 0.50908 0.36227 0.41856 1.15917 0.83131 0.80591 0.80693 0.98765 1.13854 0.97792 0.29550 0.46479 0.28642 1.15919 0.83133 0.81849 0.77121 1.22127 0.95970 0.92762 0.57879 0.19436 0.18622 1.15934 0.83115 0.83782 0.81532 1.14422 0.95672 0.96894 0.50379 0.26705 0.24544 1.17427 0.81424 0.72474 0.61977 0.84187 0.91774 0.90803 0.01882 0.17636 0.14880 1.17433 0.81420 0.72695 0.62308 0.83386 0.91807 0.89823 0.01572 0.18673 0.15733 1.17435 0.81425 0.73218 0.63273 0.80039 0.92983 0.88952 0.02081 0.17706 0.14912 1.17436 0.81412 0.73082 0.60688 0.91085 0.83276 0.85015 0.12935 0.10355 0.02949 1.17470 0.81391 0.81154 0.24652 0.71331 0.90641 0.79595 0.18517 0.11919 0.08228 0.51261 0.25810 0.50791 0.26952 0.51305 0.28371 0.51095 0.25943 0.51385 0.26178 0.50980 0.24108 0.51038 0.23084 0.48422 0.15784 0.48903 0.19409 0.50124 0.21777 0.44515 0.13364 0.47116 0.14248 0.47847 0.14922 0.48019 0.15747 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 P O O O O O O O N N N C C C C C H H H H H H H H H H H H H H 1.191838 1.374318 -0.599519 -0.683950 -0.568186 -0.409563 -0.238511 -0.457799 -0.546800 -0.754142 -0.648186 -0.729800 -0.344638 -0.348502 -0.320252 -0.182326 0.151013 0.229288 0.222564 0.203240 0.229625 0.224367 0.249120 0.258774 0.357939 0.316877 0.280990 0.421206 0.386357 0.372310 0.362347 0.00000 1.19526790e+00 -2.53951073e+00 -1.01505708e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0381 -6.4548 -2.5800 7.5862 -109.4763 -106.4563 -125.0963 16.1669 20.3051 4.6611 4.2000 7.2200 -11.4200 16.1669 20.3051 4.6611 270.3786 -12.0220 -36.1800 64.7623 -140.1062 -31.8734 67.8821 -21.9444 -0.2239 12.3211 -10814.4406 -681.6383 -632.5627 362.1229 541.2345 97.7992 13.2051 218.5086 -4.4583 -1510.8006 -2019.2751 -241.7532 172.8698 111.1888 -12.1186 0 -1627.6952697 6.67E-9 1.917E-5 3.1225877,5.3678971,-8.4904848,12.0196722,15.0963358,3.4653874 C01 [X(C5H14N3O7P1S1)] 1.1952679 -2.5395107 -1.0150571 @ -0.000034120 0.000019987 -0.000056367 -0.000012278 0.000030292 0.000061617 0.000044504 -0.000019783 0.000013119 0.000013164 -0.000002391 -0.000034648 -0.000003969 -0.000030847 -0.000032300 -0.000007627 -0.000000622 0.000013548 -0.000005245 -0.000003892 0.000000067 -0.000010135 -0.000005115 0.000029076 -0.000005774 -0.000012880 0.000013852 0.000048603 0.000009048 0.000007272 0.000015557 0.000012637 0.000024259 0.000018839 -0.000013114 -0.000000291 -0.000003979 -0.000009015 0.000009379 0.000049413 0.000015680 -0.000017566 -0.000011818 0.000017443 -0.000023913 -0.000060911 -0.000022776 0.000012506 0.000025697 -0.000000078 -0.000021471 0.000003000 0.000001449 -0.000003989 -0.000007694 0.000003425 -0.000005698 -0.000001470 0.000000585 -0.000003554 -0.000007316 0.000001271 0.000007042 0.000004050 -0.000004579 0.000001355 0.000001424 -0.000002395 0.000002858 0.000009997 -0.000003617 -0.000004379 -0.000023891 -0.000027536 0.000005365 -0.000011695 -0.000008899 0.000000591 0.000001670 0.000016590 -0.000009851 -0.000012971 0.000016519 0.000008624 0.000000745 0.000002153 -0.000000805 -0.000006007 0.000011604 0.000000130 -0.000009764 0.000008854 0.000004172 277.10816099999994 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000125203 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C5H14N3O7PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.10816099999994 0 1 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20503.inp" -scrdir="/scratch/" chk=000125203-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 000125203 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 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000046 0.080851 0.030992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.9725197706 214 488 214 76 76 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 0 277.10816099999994 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210567 0.000000 1.878011 1.820807 0.000000 3.427471 1.709864 2.715985 0.000000 3.896999 1.583945 2.843703 2.869405 0.000000 9.788082 6.603352 8.158887 7.276535 6.269709 0.000000 10.230010 7.071302 8.594833 7.324740 7.218052 2.321334 0.000000 1.601600 4.108233 2.899112 4.659745 4.227989 10.392751 11.139305 0.000000 1.628264 3.378213 2.781847 2.777259 4.165636 9.835703 10.067105 2.830558 0.000000 4.480101 1.696145 2.728638 2.633481 2.785945 5.703080 5.904827 5.491978 4.731173 0.000000 9.776091 6.880738 7.959204 7.447491 7.318314 3.679114 2.759011 10.715144 9.955833 5.319083 0.000000 1.747608 4.447428 2.785854 4.551708 5.406365 10.899752 11.139165 2.693761 2.721734 5.288007 10.342072 0.000000 6.921699 3.901014 5.132486 4.723350 4.264423 3.510569 3.735188 7.767687 7.145591 2.494743 3.061388 7.735518 0.000000 8.131233 5.183474 6.304304 6.190082 5.259321 2.896509 3.578946 8.808699 8.511504 3.860211 2.522264 8.928990 1.541160 0.000000 5.595850 2.799140 3.757822 4.010488 3.247862 4.746366 5.258329 6.357959 6.054821 1.478094 4.404462 6.395509 1.542673 2.549964 0.000000 9.486220 6.454013 7.674053 7.214435 6.584039 2.422049 2.479618 10.256657 9.718866 5.069898 1.464777 10.254753 2.583458 1.564612 3.944797 0.000000 9.781488 6.606547 8.079783 7.144422 6.606402 1.395313 1.251447 10.565358 9.796487 5.434111 2.434889 10.721926 3.064740 2.545454 4.537841 1.530053 0.000000 6.983740 3.805097 5.326167 4.415671 3.995829 3.057752 3.336882 7.822596 7.003106 2.727488 3.549004 7.978762 1.106828 2.191835 2.168724 2.915811 2.809372 0.000000 7.206168 4.339830 5.430995 4.883315 5.015513 4.082449 3.653901 8.222608 7.343154 2.749727 2.613844 7.832328 1.108120 2.157639 2.187634 2.710819 3.270920 1.788308 0.000000 8.215676 5.515662 6.348708 6.643244 5.694226 3.895771 4.472231 8.862787 8.768239 4.109904 2.739470 8.844163 2.181077 1.108000 2.725093 2.161756 3.476418 3.101414 2.558561 0.000000 8.226216 5.273304 6.463033 6.417596 5.013427 2.580115 3.972246 8.726960 8.651191 4.230775 3.454640 9.176707 2.193909 1.106079 2.876581 2.189633 2.794365 2.503984 3.084484 1.788925 0.000000 5.816030 3.472271 3.940841 4.735232 4.024814 5.400595 5.851555 6.546730 6.488054 2.125957 4.464745 6.361176 2.185497 2.774496 1.108413 4.175358 5.080369 3.090767 2.546606 2.485673 3.225022 0.000000 5.540648 2.774737 3.802200 4.235285 2.659469 4.676149 5.647265 6.047138 6.092630 2.096447 5.067754 6.543033 2.189026 2.818981 1.105569 4.316374 4.792623 2.514439 3.105967 3.067340 2.702702 1.787698 0.000000 10.291649 7.298948 8.465319 8.184766 7.284375 2.634227 3.134739 10.954847 10.621049 5.964984 2.151469 11.067370 3.508879 2.163468 4.708095 1.113834 2.120349 3.864203 3.745771 2.471935 2.426234 4.820890 4.924569 0.000000 4.740848 2.356045 3.101763 2.697749 3.680776 6.112507 5.924246 5.959272 4.833260 1.022212 5.215797 5.299864 2.796309 4.235850 2.160224 5.245033 5.625919 3.080126 2.631023 4.438105 4.811824 2.567272 3.015841 6.218956 0.000000 10.162896 7.228897 8.404656 7.579006 7.720765 3.823853 2.264760 11.184928 10.186227 5.709224 1.023609 10.746857 3.551507 3.291392 4.988973 2.107355 2.440701 3.799833 2.974799 3.684950 4.167752 5.183191 5.688671 2.825834 5.501471 0.000000 10.344875 7.575204 8.499890 8.221420 8.041540 4.449684 3.651243 11.263286 10.629206 5.962239 1.019375 10.795688 3.802344 3.072395 4.977276 2.119164 3.290174 4.440609 3.338830 2.939961 3.981100 4.825246 5.646307 2.378605 5.835704 1.722521 0.000000 2.858866 2.296092 2.752669 1.009727 3.293074 8.232103 8.317905 4.116304 1.866386 3.489398 8.441375 4.023690 5.699083 7.146001 4.876466 8.210459 8.142781 5.407750 5.862810 7.557945 7.335649 5.523630 5.023378 9.168313 3.542994 8.576122 9.197975 0.000000 10.146930 6.954264 8.612524 7.460937 6.562781 0.995355 2.405016 10.758628 10.055830 6.198737 4.398087 11.338361 4.186374 3.808169 5.409899 3.291643 1.967639 3.520767 4.711850 4.846370 3.490552 6.170449 5.313364 3.542848 6.587362 4.348138 5.220976 8.391539 0.000000 2.363828 4.974844 3.185482 5.349106 5.809557 11.268052 11.615755 2.801146 3.631621 5.720417 10.643044 1.024349 8.077606 9.151093 6.658394 10.532997 11.112409 8.419707 8.213678 8.959179 9.368986 6.483972 6.751032 11.276500 5.802546 11.127976 11.024357 4.902617 11.770339 0.000000 2.372589 4.520869 2.998164 4.395735 5.712105 10.821515 10.849451 3.616175 2.911865 5.129623 9.997637 1.023878 7.554420 8.811000 6.320595 10.046191 10.519764 7.821592 7.509228 8.724030 9.174987 6.267187 6.636252 10.909633 4.946020 10.344918 10.439616 3.931960 11.258347 1.767726 0.000000 C5H14N3O7PS 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 0 277.10816099999994 AuxInfo=1/0/N:13,14,15,16,17,11,12,10,6,7,4,5,8,9,3,2,1/E:(13,14)/CRV:5.3,10.1,12.1,13.1,14.1,16.4/rA:31SP4OOO1OO1O1O1NNNCCCCC3HHHHHHHHHHHHHH/rB:;s1s2;s2;s2;;;s1;s1;s2;;s1;;s13;s10s13;s11s14;s6s7s16;s13;s13;s14;s14;s15;s15;s16;s10;s11;s11;s4;s6;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0053829 0.1099391 0.1081370 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= 9591 NPrTT= 47368 LenC2= 7549 LenP2D= 22987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.96D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.68637777472 -1626.77020717198 -0.083829397259 -1622.97418599874 3.796021173237 -1626.78113232027 -3.806946321533 -1625.28073852393 1.500393796340 -1627.52712616833 -2.246387644399 -1627.54445512204 -0.017328953704 -1627.68338170010 -0.138926578067 -1627.68894120893 -0.005559508824 -1627.69316722995 -0.004226021028 -1627.69426412885 -0.001096898895 -1627.69463536217 -0.000371233322 -1627.69481989067 -0.000184528500 -1627.69510813120 -0.000288240532 -1627.69514299731 -0.000034866106 -1627.69515309714 -0.000010099831 -1627.69522636128 -0.000073264136 -1627.69522619161 0.000000169662 -1627.69522686083 -0.000000669211 -1627.69522703664 -0.000000175810 -1627.69522718354 -0.000000146903 -1627.69522720162 -0.000000018077 -1627.69522720248 -0.000000000867 -1627.69522720273 -0.000000000247 -1627.69522720277 -0.000000000041 -1627.69522720278 -0.000000000006 -1627.69522720 26 1.621703655363e+03 -6.935296953686e+03 2.138925551349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604948. 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= 23005 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= 1.09D-14 1.04D-09 XBig12= 1.01D+03 2.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 2.50D+02 4.66D+00. 93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 1.11D+00 2.11D-01. 93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 2.06D-03 7.60D-03. 76 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 7.20D-07 8.05D-05. 11 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 5.15D-11 8.57D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 1.03D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.105 -0.955 133.120 6.075 3.249 133.132 430.012 18.409 266.884 33.234 13.341 327.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.100S 2017-07-18T09:35:20.000+02:00 -88.36411 -76.52224 -18.82551 -18.82142 -18.81478 -18.81324 -18.79641 -18.78313 -18.75577 -14.07254 -14.03986 -13.98423 -10.05064 -9.96404 -9.94928 -9.90894 -9.90219 -7.95254 -6.49166 -5.97205 -5.97142 -5.97011 -4.70824 -4.70796 -4.70708 -1.03885 -1.03276 -0.97240 -0.95289 -0.93359 -0.91716 -0.89075 -0.86833 -0.84815 -0.82172 -0.72498 -0.67895 -0.65917 -0.62387 -0.57924 -0.56315 -0.53698 -0.53450 -0.52050 -0.49965 -0.48758 -0.48045 -0.44838 -0.44667 -0.43849 -0.43119 -0.42637 -0.42038 -0.40632 -0.38680 -0.37759 -0.36756 -0.35527 -0.34705 -0.34137 -0.33007 -0.31542 -0.31109 -0.30761 -0.30149 -0.30029 -0.29081 -0.28994 -0.28651 -0.28413 -0.27630 -0.25757 -0.25428 -0.24925 -0.23304 -0.19121 -0.15868 -0.08058 -0.06524 -0.05878 -0.04647 -0.00960 0.01992 0.02396 0.02505 0.03677 0.05721 0.06620 0.08466 0.09386 0.09728 0.10563 0.10733 0.12034 0.12288 0.13437 0.14887 0.15465 0.16322 0.17405 0.18596 0.19356 0.19502 0.20638 0.22025 0.22377 0.25608 0.27324 0.27665 0.30715 0.31786 0.33443 0.33876 0.35997 0.37278 0.38017 0.38254 0.38683 0.39916 0.40031 0.41213 0.41623 0.41912 0.42980 0.43956 0.44759 0.46005 0.46942 0.47309 0.49329 0.49654 0.50758 0.52462 0.55479 0.57235 0.59106 0.59752 0.60313 0.61043 0.61463 0.63477 0.63871 0.66333 0.67525 0.69018 0.70964 0.72676 0.73719 0.74791 0.76215 0.76923 0.77652 0.79820 0.80678 0.81496 0.83067 0.84089 0.84722 0.86399 0.87193 0.88773 0.90682 0.92217 0.94051 0.95854 0.97564 0.98855 1.00413 1.01238 1.02037 1.02574 1.04313 1.06526 1.07563 1.09460 1.14392 1.17735 1.19020 1.23664 1.29502 1.30154 1.34121 1.40618 1.44211 1.51501 1.55789 1.61263 1.67225 1.70342 4.58292 4.65314 4.69275 4.97108 4.99025 5.02893 6.13834 7.10341 22.37355 22.51157 22.57616 22.62585 22.65830 31.32593 31.42833 31.47296 41.35377 41.37130 41.41336 41.44657 41.48302 41.50887 41.51488 166.48391 191.30271 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 P O O O O O O O N N N C C C C C H H H H H H H H H H H H H H 1.192051 1.374299 -0.599554 -0.683983 -0.568131 -0.409587 -0.238543 -0.457821 -0.546868 -0.754202 -0.648239 -0.729806 -0.344584 -0.348437 -0.320227 -0.182282 0.151074 0.229256 0.222533 0.203218 0.229614 0.224349 0.249111 0.258751 0.357927 0.316889 0.280994 0.421217 0.386345 0.372297 0.362335 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 S P O O O O O O O N N N C C C C C 1.192051 1.374299 -0.599554 -0.262766 -0.568131 -0.023241 -0.238543 -0.457821 -0.546868 -0.396275 -0.050355 0.004827 0.107205 0.084396 0.153233 0.076469 0.151074 0.00000 1.18467808e+00 2.71197532e+00 3.86849792e-01 2.57104931e+02 -9.54542321e-01 1.33119964e+02 6.07528201e+00 3.24892384e+00 1.33131715e+02 -10.3319 -5.3790 -2.0398 -0.0025 -0.0019 -0.0017 7.6490 19.1798 28.0497 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 6.5041 19.1506 28.0279 42.7277 49.2597 52.3073 73.5841 77.1480 122.2759 136.7717 151.9489 169.7284 183.4903 188.4946 191.9167 218.0203 249.8255 264.5879 281.5655 295.9464 321.1171 326.2035 343.7725 350.2109 364.6378 375.1474 406.0800 442.2348 466.5165 492.2235 501.6157 512.9064 543.9832 550.3402 580.2510 631.6676 643.8057 711.5578 715.4422 729.9993 755.0630 793.4492 820.8973 839.5072 860.0375 927.8375 940.6070 1034.9710 1049.2305 1051.7149 1060.3231 1081.9367 1086.5600 1110.5175 1134.6211 1173.0777 1190.8597 1199.7408 1216.3351 1268.0338 1279.3515 1293.4007 1298.7741 1351.5565 1364.7304 1382.0534 1404.3989 1455.4969 1469.5958 1484.1828 1535.3225 1610.6074 1663.9776 2927.8286 2977.1316 2983.3497 2992.2727 3033.9981 3053.5468 3069.7582 3256.4242 3468.3260 3491.0959 3518.7797 3558.9205 3635.9740 3649.4489 7.5434 7.1010 7.2469 7.9267 6.7804 6.9542 6.4741 2.8081 3.1091 2.9720 5.4994 3.7940 1.9446 2.0402 1.9358 4.4137 3.1572 4.1659 5.1593 4.3646 4.7566 4.3297 3.4548 2.6357 4.2357 5.6043 4.6802 3.8568 4.7354 2.8525 3.4808 1.8594 7.6019 2.3829 1.5993 1.5408 1.1960 4.5396 4.5375 5.4332 1.2191 3.5677 3.5776 7.8928 1.6653 3.3049 2.4601 2.2076 3.9470 2.7170 3.8660 1.7326 2.3315 4.1844 1.5238 1.3575 1.2536 1.5923 1.4636 1.5226 1.2511 1.1010 1.3626 1.2672 1.4529 1.8001 1.3197 1.0944 1.0693 1.0889 1.0857 1.4112 3.2011 1.0814 1.0611 1.0615 1.0613 1.0980 1.1012 1.1047 1.0668 1.0403 1.0468 1.0642 1.0765 1.0985 1.1069 0.0002 0.0015 0.0034 0.0085 0.0097 0.0112 0.0207 0.0098 0.0274 0.0328 0.0748 0.0644 0.0386 0.0427 0.0420 0.1236 0.1161 0.1718 0.2410 0.2252 0.2890 0.2714 0.2406 0.1905 0.3318 0.4647 0.4547 0.4444 0.6072 0.4072 0.5160 0.2882 1.3254 0.4252 0.3172 0.3622 0.2921 1.3542 1.3684 1.7059 0.4095 1.3233 1.4204 3.2774 0.7257 1.6763 1.2824 1.3932 2.5601 1.7707 2.5608 1.1949 1.6218 3.0404 1.1558 1.1006 1.0475 1.3504 1.2758 1.4424 1.2064 1.0852 1.3542 1.3639 1.5943 2.0258 1.5335 1.3660 1.3606 1.4132 1.5079 2.1569 5.2221 5.4615 5.5411 5.5665 5.5987 5.9548 6.0499 6.1332 6.6653 7.3733 7.5166 7.7636 8.0333 8.5562 8.6857 1.9967 1.9692 1.8387 2.9962 0.3923 0.7001 0.0199 0.4171 1.8428 23.2090 0.5796 2.5733 17.6575 7.9019 26.0654 4.3344 8.3541 29.0081 22.1458 39.4538 8.1174 11.0093 79.8229 21.0597 32.9768 200.9542 40.9534 26.5517 21.3783 164.1413 288.2772 21.1099 49.0816 131.2501 23.7762 216.8976 167.6622 98.1625 18.1450 42.0961 33.6188 3.7560 25.2693 197.2114 6.9268 62.1011 1.2511 7.9573 3.9663 275.6069 30.4997 80.7408 57.1283 94.1776 14.9098 47.9485 53.3567 22.2229 55.9179 9.8635 11.4914 1.5636 9.0702 0.9068 6.1553 5.7798 31.1130 4.0821 4.3777 17.7337 31.6947 197.5466 115.6182 42.4613 12.4067 9.3881 76.3125 4.3816 1.8157 47.1957 172.7865 110.4275 20.1466 30.9369 58.6501 18.9953 62.6454 16 15 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.09 0.05 -0.04 -0.10 -0.08 0.01 -0.01 0.01 -0.03 -0.17 -0.10 -0.12 -0.05 -0.14 0.15 0.02 0.14 0.10 0.18 0.11 -0.09 0.19 0.06 -0.03 0.03 0.01 0.02 -0.18 -0.06 -0.09 0.11 -0.05 0.09 0.11 0.15 0.01 -0.10 -0.04 0.01 -0.09 -0.04 0.01 -0.18 -0.07 0.00 0.04 0.00 0.08 0.09 0.09 0.06 -0.08 0.00 -0.03 -0.05 -0.07 -0.04 -0.12 -0.10 0.08 -0.14 0.00 -0.03 -0.19 -0.12 0.04 -0.22 -0.05 0.01 0.04 0.01 0.05 -0.21 -0.05 -0.05 0.19 -0.03 -0.18 0.14 -0.10 -0.04 -0.11 -0.09 0.21 0.06 0.20 0.11 0.16 0.18 0.15 0.04 0.15 0.00 0.06 -0.05 -0.03 -0.09 0.09 0.03 -0.05 -0.02 -0.11 0.00 0.10 -0.04 -0.16 0.14 0.14 0.15 -0.21 0.11 -0.04 -0.14 0.03 -0.01 -0.05 -0.09 0.15 0.02 0.00 -0.13 0.09 -0.06 -0.01 0.12 0.05 0.13 -0.19 0.00 -0.06 0.05 -0.03 0.06 0.06 -0.02 -0.12 0.07 -0.02 0.09 0.03 0.08 0.05 -0.11 0.07 -0.06 0.01 -0.03 -0.08 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