Gaussian 09 GINC-KIMIK2023 CBGUSER 000230230 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26742.inp" -scrdir="/scratch/" chk=000230230.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 000230230 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 7 7 8 9 10 18 19 11 20 21 12 22 23 13 24 25 16 26 27 17 28 29 30 31 32 33 34 35 1.3716 1.4654 1.3722 1.4658 1.2092 1.2079 1.2011 1.335 1.4915 1.4876 1.535 1.1167 1.1138 1.5357 1.1156 1.1181 1.5025 1.1175 1.1115 1.5038 1.1127 1.1138 1.5134 1.1043 1.1057 1.5132 1.1045 1.1057 1.098 1.1007 1.0966 1.0976 1.1008 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 12 13 7 7 8 5 6 6 6 10 10 18 6 6 6 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 1 1 3 2 2 4 1 1 1 16 16 26 2 2 2 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 9 9 6 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 10 10 4 11 11 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.2222 118.149 124.6761 117.1969 118.0915 118.5451 110.9292 108.5814 110.4032 109.6724 110.5909 106.5439 110.9004 109.5174 109.5982 110.5328 110.0306 106.1468 110.7107 110.2607 111.7009 110.5862 109.2032 104.2028 110.5572 111.3409 110.8957 109.1457 109.9788 104.7643 122.6866 108.6 128.6979 122.8523 108.3455 128.8019 109.8307 108.4815 100.5858 112.7661 113.3606 111.0426 109.9018 108.4147 100.5562 112.7747 113.4066 111.0062 111.6145 111.272 111.4819 107.1584 107.6895 107.3969 111.7103 111.2888 111.4246 107.2304 107.6581 107.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 8 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 8 8 22 22 23 23 9 9 24 24 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 10 16 26 27 4 11 17 28 29 5 5 10 18 19 10 18 19 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -1.9644 179.355 -76.9045 46.7559 163.3461 -1.8194 178.3658 -76.7329 46.9399 163.4505 -0.2545 -178.0386 -66.972 53.6127 170.072 110.7939 -128.6214 -12.1621 101.5244 -136.2202 -20.1545 -76.41 45.8454 161.9111 -165.2534 72.0451 -43.3202 74.8105 -47.891 -163.2563 -42.4058 -165.1073 79.5274 177.8287 56.3228 -59.9105 56.1666 -65.3393 178.4274 -60.7461 177.748 61.5147 -162.8775 18.5453 -40.3655 141.0573 73.7359 -104.8412 170.9012 -8.8992 -66.3047 113.895 48.1047 -131.6956 -50.5211 69.1344 -170.9967 -171.6388 -51.9832 67.8856 61.1013 -179.2431 -59.3743 -50.8992 68.9241 -171.3611 -171.9876 -52.1644 67.5505 60.756 -179.4207 -59.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 48616 LenC2= 8053 LenP2D= 25448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.12D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00292 0.00323 0.00417 0.00559 0.00585 0.00591 0.00716 0.00723 0.00791 0.00828 0.02062 0.02092 0.03686 0.03880 0.03967 0.04054 0.04534 0.04672 0.05005 0.05099 0.05121 0.05256 0.05294 0.05326 0.05512 0.05562 0.05581 0.05672 0.05698 0.05860 0.05869 0.09215 0.09303 0.09368 0.09458 0.11603 0.11641 0.12619 0.12860 0.13009 0.13019 0.13757 0.13777 0.15845 0.15983 0.15999 0.16003 0.16017 0.16071 0.21755 0.21912 0.21963 0.22110 0.22451 0.22660 0.23886 0.24806 0.24993 0.24999 0.25117 0.25135 0.25387 0.26524 0.28866 0.29193 0.30997 0.31045 0.31807 0.31811 0.31918 0.31947 0.32006 0.32200 0.32228 0.32310 0.32323 0.32400 0.32668 0.33062 0.33100 0.33193 0.33225 0.33604 0.33671 0.33796 0.33923 0.34034 0.34078 0.34120 0.36278 0.36814 0.44316 0.50520 0.51135 0.64670 0.84686 0.98588 1.00947 RFO step: Lambda=-5.29345341D-07. 1 2 3 0.00097740 0.00000119 0.00000000 0.00000047 0.00000009 0.00000009 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 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 A59 A60 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 2.62918 2.83399 2.63141 2.83463 2.37133 2.36817 2.43816 2.61544 2.79579 2.78254 2.92242 2.08971 2.08303 2.91825 2.08881 2.08334 2.87484 2.08237 2.09304 2.87650 2.09285 2.08786 2.89237 2.08687 2.08144 2.89243 2.08641 2.08122 2.08544 2.08393 2.08971 2.08557 2.08424 2.08961 2.03692 2.03582 2.12433 2.01827 2.13790 1.98833 1.97085 1.88338 1.89011 1.90197 1.92415 1.89146 1.96204 1.91822 1.86070 1.91467 1.92811 1.87767 1.93805 1.93408 1.92998 1.92061 1.88043 1.85834 1.93990 1.93992 1.93937 1.87852 1.90356 1.85969 2.15957 1.92836 2.19500 2.16297 1.92437 2.19584 1.93244 1.89321 1.80397 1.94467 1.95824 1.92556 1.93130 1.89201 1.80474 1.94560 1.95902 1.92531 1.93635 1.93482 1.91323 1.90231 1.88859 1.88727 1.93685 1.93545 1.91321 1.90290 1.88806 1.88605 -0.00255 -3.12123 -1.48841 0.65054 2.69457 -0.03172 3.10759 -1.48760 0.65098 2.69458 0.04443 3.10932 -1.29586 0.80741 2.85140 1.92772 -2.25220 -0.20820 2.00122 -2.14400 -0.11394 -1.21772 0.92024 2.95029 -2.86747 1.27556 -0.78093 1.32310 -0.81706 -2.87354 -0.75072 -2.89088 1.33583 3.08581 0.99388 -1.07401 0.94585 -1.14608 3.06921 -1.12126 3.06999 1.00210 -2.85759 0.30749 -0.70966 2.45542 1.30969 -1.80842 3.00424 -0.13969 -1.15089 1.98837 0.86012 -2.28381 -0.97013 1.14608 -3.05491 -3.07882 -0.96260 1.11959 1.03542 -3.13155 -1.04936 -0.97503 1.14269 -3.05945 -3.08204 -0.96432 1.11673 1.03123 -3.13423 -1.05319 0.00002 0.00000 0.00006 0.00000 0.00012 0.00011 0.00039 0.00024 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00003 0.00035 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00003 0.00005 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00025 0.00002 -0.00006 0.00003 0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00006 0.00004 0.00001 -0.00005 0.00005 0.00012 0.00004 -0.00002 0.00003 -0.00004 -0.00001 0.00000 -0.00007 0.00002 0.00008 -0.00002 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0.00005 0.00016 0.00011 -0.00008 0.00028 0.00005 -0.00007 -0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00009 0.00005 0.00010 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00007 -0.00001 0.00002 -0.00004 -0.00004 0.00002 -0.00004 -0.00005 0.00002 -0.00009 -0.00007 -0.00006 -0.00008 0.00010 0.00024 0.00000 -0.00003 -0.00007 0.00021 -0.00024 0.00015 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00003 -0.00018 0.00027 -0.00027 0.00007 -0.00029 0.00040 -0.00002 0.00012 0.00007 -0.00009 -0.00014 0.00006 -0.00002 0.00014 -0.00013 -0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00012 0.00001 -0.00007 0.00001 -0.00004 -0.00004 -0.00002 0.00002 -0.00019 0.00011 0.00004 0.00005 -0.00004 -0.00006 -0.00005 0.00009 0.00002 0.00005 0.00017 0.00048 -0.00108 -0.00106 -0.00105 -0.00003 -0.00017 -0.00083 -0.00073 -0.00080 0.00045 -0.00007 -0.00128 -0.00105 -0.00092 -0.00071 -0.00048 -0.00036 0.00010 0.00016 0.00016 -0.00044 -0.00038 -0.00037 -0.00047 -0.00062 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2.08685 2.08149 2.89249 2.08640 2.08125 2.08539 2.08387 2.08972 2.08552 2.08418 2.08962 2.03689 2.03579 2.12428 2.01815 2.13806 1.98869 1.97089 1.88333 1.89007 1.90214 1.92390 1.89161 1.96198 1.91824 1.86071 1.91469 1.92805 1.87774 1.93791 1.93425 1.92983 1.92062 1.88024 1.85864 1.93986 1.93997 1.93938 1.87849 1.90351 1.85975 2.15951 1.92845 2.19493 2.16290 1.92446 2.19583 1.93247 1.89317 1.80393 1.94467 1.95821 1.92563 1.93145 1.89200 1.80462 1.94560 1.95899 1.92533 1.93633 1.93484 1.91302 1.90243 1.88859 1.88736 1.93680 1.93539 1.91311 1.90303 1.88805 1.88613 -0.00304 -3.12004 -1.48935 0.64959 2.69366 -0.03160 3.10740 -1.48805 0.65061 2.69416 0.04418 3.10873 -1.29732 0.80614 2.85026 1.92665 -2.25307 -0.20895 2.00071 -2.14451 -0.11435 -1.21860 0.91936 2.94952 -2.86757 1.27542 -0.78145 1.32293 -0.81727 -2.87414 -0.75103 -2.89123 1.33509 3.08604 0.99413 -1.07388 0.94608 -1.14583 3.06935 -1.12110 3.07018 1.00217 -2.85622 0.31057 -0.70816 2.45864 1.31145 -1.80494 3.00487 -0.13937 -1.15023 1.98871 0.86081 -2.28344 -0.97026 1.14611 -3.05490 -3.07891 -0.96255 1.11963 1.03526 -3.13157 -1.04938 -0.97503 1.14279 -3.05934 -3.08212 -0.96430 1.11676 1.03116 -3.13421 -1.05316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000050 0.003471 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.146721e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 7 7 8 9 10 18 19 11 20 21 12 22 23 13 24 25 16 26 27 17 28 29 30 31 32 33 34 35 1.3913 1.4997 1.3925 1.5 1.2549 1.2532 1.2902 1.384 1.4795 1.4725 1.5465 1.1058 1.1023 1.5443 1.1054 1.1025 1.5213 1.1019 1.1076 1.5222 1.1075 1.1048 1.5306 1.1043 1.1015 1.5306 1.1041 1.1013 1.1036 1.1028 1.1058 1.1036 1.1029 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 12 13 7 7 8 5 6 6 6 10 10 18 6 6 6 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 1 1 3 2 2 4 1 1 1 16 16 26 2 2 2 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 9 9 6 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 10 10 4 11 11 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.7071 116.6437 121.7153 115.6386 122.4928 113.9228 112.9211 107.9095 108.2956 108.9751 110.2455 108.3728 112.4168 109.9059 106.6103 109.7025 110.4726 107.5824 111.0423 110.8144 110.5798 110.0427 107.7409 106.4749 111.1482 111.1494 111.1178 107.6312 109.0662 106.5525 123.7344 110.4868 125.7644 123.9292 110.2585 125.8122 110.7209 108.4732 103.36 111.4216 112.1987 110.3263 110.6552 108.4044 103.4039 111.4748 112.2435 110.3122 110.945 110.8569 109.62 108.9946 108.2082 108.1329 110.9732 110.893 109.6186 109.0284 108.1779 108.0624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 8 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 8 8 22 22 23 23 9 9 24 24 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 10 16 26 27 4 11 17 28 29 5 5 10 18 19 10 18 19 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -0.1461 -178.8334 -85.2795 37.2731 154.3873 -1.8172 178.0519 -85.2331 37.2986 154.3883 2.5456 178.1511 -74.2475 46.2609 163.3733 110.4503 -129.0413 -11.929 114.6617 -122.8421 -6.5285 -69.7704 52.7258 169.0394 -164.2941 73.0839 -44.7437 75.8081 -46.8139 -164.6416 -43.0131 -165.6351 76.5372 176.804 56.9451 -61.5365 54.1931 -65.6658 175.8526 -64.2435 175.8975 57.4159 -163.7277 17.6177 -40.6605 140.685 75.0399 -103.6147 172.1301 -8.0038 -65.941 113.925 49.2813 -130.8527 -55.5846 65.6657 -175.0336 -176.4035 -55.1532 64.1475 59.3252 -179.4245 -60.1238 -55.8654 65.4715 -175.2934 -176.5881 -55.2512 63.9838 59.0849 -179.5782 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.225449 0.000000 2.266002 6.646672 0.000000 7.823709 2.267214 6.740267 0.000000 5.025125 6.570504 5.252902 6.300354 0.000000 4.825934 4.819826 4.287338 4.318619 2.181186 0.000000 5.374187 5.549909 5.272408 5.142826 1.201142 1.335030 0.000000 3.671950 5.456544 2.868812 5.096846 2.762898 1.491506 2.504523 0.000000 5.802688 3.686107 4.972250 2.849344 3.515211 1.487566 2.410500 2.554788 0.000000 2.335236 5.658222 2.447677 5.892591 3.072943 2.493271 3.141002 1.534983 3.552858 0.000000 5.628860 2.333026 5.013279 2.448848 4.350199 2.490212 3.338873 3.224540 1.535699 3.655919 0.000000 1.371620 6.424547 1.209165 6.725567 4.442267 3.802342 4.586675 2.498949 4.694759 1.502454 4.675660 0.000000 6.934283 1.372168 6.107379 1.207939 5.730963 3.815127 4.632068 4.553181 2.498287 5.084970 1.503752 5.950087 0.000000 1.465417 8.278834 2.731621 8.921291 6.427991 6.177746 6.797859 4.909325 7.083196 3.720626 6.859163 2.435120 8.060463 0.000000 8.565294 1.465849 7.871786 2.733369 7.973821 6.180723 6.910507 6.819702 4.925428 7.080703 3.719167 7.757905 2.435029 9.532615 0.000000 2.437708 9.402673 3.155193 9.769113 6.733128 6.687595 7.249448 5.311471 7.729128 4.377538 7.772079 3.100183 9.015771 1.513370 10.680052 0.000000 8.722991 2.438977 7.744898 3.153509 8.717704 6.741388 7.676696 7.122770 5.485607 7.430011 4.369120 7.853284 3.099364 9.518074 1.513197 10.629105 0.000000 3.967293 6.517076 3.142191 5.951041 2.713675 2.129131 2.782612 1.116737 3.326887 2.181147 4.250383 2.875946 5.533544 5.101863 7.858082 5.183908 8.133397 0.000000 3.974291 5.179542 2.545835 4.673827 3.829321 2.150229 3.394017 1.113814 2.606022 2.190736 3.151891 2.634433 4.245077 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10.890807 0.000000 9.174458 2.056438 8.576369 3.768488 8.798435 6.913764 7.690015 7.579661 5.733795 7.750074 4.424539 8.434984 3.280998 10.094881 1.101336 11.400639 2.198164 8.626656 7.227002 6.004350 5.857436 8.499466 6.862820 4.686074 4.406549 9.669614 10.336782 1.810010 0.000000 2.725065 10.093814 4.011507 10.496893 6.567901 6.984555 7.370611 5.693708 8.189041 4.662854 8.299814 3.619870 9.680623 2.183608 11.486635 1.103569 11.609129 5.479944 6.016663 8.456883 9.031710 4.421324 5.329282 7.570945 8.326412 3.107326 2.551695 12.110729 11.881800 0.000000 2.803466 9.487671 2.867647 9.668726 6.500244 6.474804 7.116544 5.033430 7.539144 4.354008 7.714983 3.049611 8.980343 2.181893 10.801187 1.102769 10.743232 4.787398 5.070637 7.586554 8.477755 4.479616 5.132259 6.906339 7.974886 2.514143 3.110672 11.401968 11.322344 1.796154 0.000000 3.446841 10.454589 4.153828 10.945682 7.913988 7.921632 8.548872 6.523543 8.946317 5.574408 8.903508 4.204981 10.142796 2.168450 11.740211 1.105825 11.640032 6.418326 6.558352 9.073474 9.901215 5.641984 6.137981 8.019837 9.051510 2.553823 2.537724 12.452112 12.144023 1.789795 1.788295 0.000000 8.502513 2.726642 7.477035 4.031274 9.109234 6.988799 8.106375 7.209554 5.898092 7.413733 4.628979 7.677544 3.622224 9.132688 2.184038 10.388921 1.103635 8.223907 6.538660 5.823107 6.413722 8.374602 6.680320 4.364111 5.051439 8.471559 9.481795 3.107972 2.551305 11.068953 10.227228 10.990944 0.000000 8.876226 2.801522 7.528785 2.887922 8.709794 6.498824 7.609372 6.861549 5.224736 7.435728 4.316421 7.832491 3.046236 9.613445 2.182498 10.708509 1.102934 7.767286 6.127796 4.899371 5.634426 8.404638 6.876149 4.280349 5.008825 8.978448 10.131515 2.516093 3.111453 11.368324 10.374124 11.386058 1.796720 0.000000 10.105795 3.446568 8.985187 4.163737 10.074069 7.932845 8.948115 8.377214 6.644564 8.783384 5.551780 9.196292 4.202592 10.814912 2.168417 12.026564 1.105773 9.345086 7.721667 6.484457 6.927665 9.710365 8.077813 5.579898 5.989033 10.173271 11.202149 2.553367 2.539693 12.683151 11.798585 12.665778 1.789463 1.787590 0.000000 0.5651959 0.1738688 0.1412639 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 48616 LenC2= 7973 LenP2D= 25137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.28D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -875.915408386121 -876.030600322876 -0.115191936755 -876.086433178627 -0.055832855751 -875.580114908359 0.506318270268 -876.293048556154 -0.712933647795 -876.320846336440 -0.027797780286 -876.330934007993 -0.010087671553 -876.332238258123 -0.001304250130 -876.332322972844 -0.000084714721 -876.332328880299 -0.000005907455 -876.332539615825 -0.000210735526 -876.332539252998 0.000000362827 -876.332539838701 -0.000000585703 -876.332539879306 -0.000000040605 -876.332539885555 -0.000000006249 -876.332539885795 -0.000000000241 -876.332539885995 -0.000000000200 -876.332539886022 -0.000000000026 -876.332539886 18 8.733431094874e+02 -4.492581766691e+03 1.522010828609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69403395e-01 1.75861975e+00 3.22375584e-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 32 33 34 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000466410 -0.010373419 0.017408313 0.009896620 0.003403902 0.017390997 -0.005313311 0.032524898 -0.061659718 -0.031155155 -0.019354865 -0.059531127 0.113261985 -0.032147508 0.028441096 -0.010830806 0.041369628 -0.030515248 -0.114804497 -0.001702655 -0.011057317 0.004017679 -0.005340889 -0.004759429 0.000113941 -0.011131910 -0.004349003 -0.000648092 -0.013422508 0.006900457 0.011167450 -0.003981101 0.003946985 0.000471499 -0.026718412 0.049226069 0.027815198 0.013277660 0.047331541 0.000231830 0.005683915 0.009797601 -0.005068751 -0.000210483 0.009799368 0.006803804 -0.001659839 -0.008927837 -0.001093987 0.006280391 -0.009669354 -0.003732523 0.002428946 0.004164552 -0.001471491 -0.006352535 0.005498923 0.001621930 -0.001653850 0.006806590 0.009322076 0.004929871 0.002078746 -0.002530069 0.007178166 -0.005428308 0.000787823 0.001389656 -0.003857858 -0.003585471 -0.001472341 -0.002281400 -0.002189782 0.000684029 -0.005630455 0.002582746 0.001990347 -0.000256095 0.003751613 0.005335647 -0.004252228 -0.002329786 0.002009196 -0.000270515 -0.006317277 0.001781096 -0.004303498 0.000971659 -0.002805391 0.004207981 -0.001677043 0.001132118 -0.001424270 0.003511204 0.004676419 0.001136584 0.002709290 0.002198977 0.004084411 -0.000535878 -0.002032739 -0.001141663 -0.005288019 0.002085584 0.001095108 0.114804497 0.021709954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.358480818833 -876.358508533955 -0.000027715123 -876.358503460610 0.000005073345 -876.358509001449 -0.000005540839 -876.358509134059 -0.000000132611 -876.358509162586 -0.000000028526 -876.358509167834 -0.000000005248 -876.358509168429 -0.000000000596 -876.358509168465 -0.000000000035 -876.358509168458 0.000000000006 -876.358509168 10 8.724108755412e+02 -4.449938438499e+03 1.501381411216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815934 -18.812631 -18.773891 -18.772697 -18.769922 -14.107415 -14.071252 -10.043279 -10.038991 -9.965789 -9.962980 -9.955647 -9.952862 -9.935077 -9.926672 -9.902450 -9.898903 -1.037019 -1.018413 -1.014775 -0.942177 -0.938034 -0.882667 -0.744873 -0.736006 -0.706307 -0.704399 -0.653183 -0.637267 -0.592231 -0.583863 -0.524703 -0.508085 -0.502518 -0.479326 -0.464806 -0.461048 -0.446540 -0.439421 -0.430847 -0.426556 -0.421584 -0.413062 -0.400572 -0.397216 -0.390650 -0.388793 -0.367819 -0.363564 -0.357741 -0.353531 -0.350348 -0.347395 -0.336069 -0.331674 -0.325929 -0.320929 -0.315212 -0.303726 -0.299861 -0.267648 -0.264486 -0.244033 -0.238559 -0.229072 -0.184985 -0.090202 -0.058764 -0.054997 0.041386 0.045091 0.063706 0.066892 0.082753 0.092240 0.095217 0.098254 0.099678 0.102619 0.111478 0.116856 0.127489 0.136735 0.140082 0.145768 0.148949 0.153071 0.153799 0.161512 0.165453 0.171760 0.178606 0.186737 0.188895 0.192326 0.196355 0.201073 0.205618 0.211979 0.225088 0.235214 0.243604 0.247670 0.248997 0.252409 0.260711 0.263140 0.268407 0.277973 0.282562 0.295574 0.298552 0.300670 0.305300 0.331821 0.338831 0.346825 0.364682 0.369169 0.381695 0.392383 0.400478 0.409230 0.413434 0.421277 0.430812 0.446980 0.459902 0.469285 0.475539 0.487175 0.504799 0.520742 0.522315 0.539144 0.557420 0.590793 0.635531 0.642984 0.649634 0.685188 0.709959 0.721529 0.749706 0.765999 0.779338 0.794373 0.798776 0.803303 0.807226 0.832678 0.839253 0.851377 0.870270 0.878212 0.888699 0.898699 0.909653 0.918095 0.937230 0.942223 0.980796 0.993928 1.011470 1.037716 1.064090 1.067855 1.073389 1.078121 1.086115 1.088479 1.094236 1.107659 1.125092 1.143679 1.193895 1.202145 1.225545 1.235765 1.264512 1.283919 1.343455 1.433697 1.447436 1.638320 1.652527 1.657270 1.707315 1.716586 22.363169 22.378639 22.476746 22.478852 22.518097 22.555436 22.603616 22.606846 22.628871 22.654252 31.312044 31.450785 41.484520 41.498165 41.498994 41.527779 41.533573 29.115794 29.115752 29.117073 29.117440 29.117174 22.049519 22.045338 15.957470 15.957699 15.959695 15.959734 15.957944 15.958054 15.955238 15.955137 15.956879 15.956857 2.423918 2.487113 2.486667 2.811859 2.811880 2.174867 1.502732 1.634413 1.533619 1.624476 1.839299 1.629192 1.648147 1.570246 1.588195 1.665752 1.715118 1.293057 1.270012 1.683366 1.205914 1.330562 1.847827 1.689614 1.933352 1.490543 1.480899 1.630055 1.583484 1.452829 1.289116 1.417510 1.487654 1.421389 1.332298 1.440810 1.350989 1.383214 1.423478 1.492327 1.970618 1.883332 1.895923 2.334583 2.333014 2.345788 2.412485 2.179152 2.519953 2.508538 2.260145 2.261804 2.218124 2.221331 1.343758 1.285085 1.235226 1.123385 1.475098 1.694656 1.241728 1.606206 1.518831 1.506278 1.399410 1.789331 1.497078 1.467264 1.079999 1.089033 1.221517 1.178062 1.235545 1.375447 1.721977 1.440342 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105.849771 105.848796 105.841703 105.841541 8.724108755412D+02 PT2159S Thu Jan 4 15:57:53 2018 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 35 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.249395 -0.253183 -0.218181 -0.209165 -0.242947 -0.047852 0.031692 -0.430313 -0.383765 -0.527547 -0.509456 0.257266 0.257291 -0.261762 -0.261299 -0.684384 -0.684164 0.261914 0.253224 0.239202 0.261835 0.300133 0.255057 0.252515 0.270105 0.225594 0.222414 0.228258 0.222392 0.232453 0.255956 0.224163 0.229317 0.256851 0.225783 0.00000 -14.10742 -14.07125 -10.04328 -10.03899 -9.96579 -9.96298 -9.95565 -9.95286 -9.93508 -9.92667 -9.90245 -9.89890 -1.03702 -1.01841 -1.01477 -0.94218 -0.93803 -0.88267 -0.74487 -0.73601 -0.70631 -0.70440 -0.65318 -0.63727 -0.59223 -0.58386 -0.52470 -0.50808 -0.50252 -0.47933 -0.46481 -0.46105 -0.44654 -0.43942 -0.43085 -0.42656 -0.42158 -0.41306 -0.40057 -0.39722 -0.39065 -0.38879 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85926 0.95328 0.89649 1.09307 1.14365 1.17392 0.28810 0.35361 0.36429 1.13242 0.85926 0.95236 0.89799 1.08019 1.14673 1.18448 0.27933 0.34877 0.38071 1.13253 0.85916 0.97536 0.85840 1.18701 1.12312 1.06680 0.42738 0.34916 0.27539 1.13254 0.85915 0.97630 0.85961 1.19719 1.12020 1.05815 0.36022 0.39267 0.28669 1.13271 0.85895 0.98602 0.93147 0.97123 1.28728 1.04433 0.22151 0.45233 0.39544 1.15942 0.83082 0.84676 0.68322 0.96469 0.94194 1.10358 0.11394 0.06240 0.35246 1.16050 0.82960 0.96177 0.84659 1.01402 0.87991 0.79062 0.08911 0.15704 0.22507 1.17429 0.81428 0.73258 0.64024 0.84579 0.89743 0.90234 0.10620 0.17300 0.12528 1.17429 0.81426 0.73537 0.63126 0.77553 0.93380 0.93457 0.06377 0.15197 0.16111 1.17422 0.81415 0.72559 0.66008 0.90618 0.89224 0.89616 0.15843 0.15396 0.12581 1.17423 0.81416 0.72597 0.65097 0.86650 0.90266 0.92389 0.12415 0.13717 0.17789 1.17468 0.81400 0.80816 0.24490 0.78909 0.83740 0.79907 0.08905 0.10469 0.07086 1.17467 0.81398 0.80751 0.24258 0.88463 0.75360 0.78935 0.07436 0.10853 0.08480 1.17445 0.81420 0.75157 0.60677 0.81934 0.78475 0.96726 0.06651 0.10978 0.16885 1.17445 0.81420 0.75160 0.60745 0.70732 0.90403 0.96008 0.08612 0.09657 0.16070 1.17423 0.81441 0.72795 0.67480 0.87738 0.92238 0.91969 0.13888 0.20731 0.20449 1.17423 0.81441 0.72791 0.67473 0.92788 0.88109 0.91030 0.21808 0.14338 0.19013 0.50620 0.22462 0.50923 0.23983 0.50936 0.24248 0.50786 0.23002 0.50315 0.19731 0.50610 0.24353 0.50657 0.24131 0.50527 0.22880 0.51058 0.25617 0.51579 0.25825 0.51025 0.25311 0.51573 0.25748 0.50825 0.26067 0.50834 0.24171 0.50680 0.27467 0.50847 0.26296 0.50842 0.24256 0.50666 0.27211 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 35 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258102 -0.262249 -0.254317 -0.242724 -0.281268 -0.059231 0.045758 -0.411426 -0.375916 -0.506806 -0.497566 0.268111 0.265981 -0.263482 -0.262515 -0.661515 -0.662127 0.269182 0.250944 0.248161 0.262120 0.299544 0.250372 0.252118 0.265934 0.233247 0.225966 0.236639 0.226799 0.231075 0.249952 0.218522 0.228568 0.249021 0.221229 0.00000 -2.98109450e-01 1.99559128e+00 5.29758190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7577 5.0723 1.3465 5.3024 -81.9368 -113.8771 -104.5313 1.4846 -2.9932 6.0819 18.1783 -13.7620 -4.4162 1.4846 -2.9932 6.0819 16.1785 65.8928 -25.1437 -25.1133 84.3210 40.3600 2.2971 -13.0507 -10.8033 19.4745 -6205.2300 -2267.2443 -408.9873 1.1464 -243.8330 150.3211 -26.7995 -157.7897 -81.5946 -1353.1440 -1316.5895 -397.5579 34.7172 -28.6683 11.6524 0 -876.3585092 5.627E-9 6.742E-5 13.5150971,-10.2317381,-3.283359,1.1037947,-2.2254013,4.5217079 C01 [X(C10H18N2O5)] -0.2981094 1.9955913 0.5297582 @ 0.000002599 0.000040907 0.000010903 -0.000053886 0.000021502 0.000039632 -0.000058682 0.000137210 -0.000049785 -0.000071324 -0.000028375 -0.000076623 0.000329026 -0.000243475 0.000060648 -0.000115778 0.000257547 -0.000109349 -0.000181412 0.000042527 0.000021877 0.000016843 -0.000057330 0.000006516 -0.000007064 -0.000077935 -0.000061371 -0.000024705 0.000039980 0.000066431 -0.000033126 0.000034605 0.000031023 0.000099613 -0.000238553 0.000002658 0.000132865 -0.000011549 0.000051137 -0.000011779 0.000031257 0.000004333 0.000000634 -0.000005612 -0.000019543 0.000011955 -0.000052926 -0.000049230 0.000022792 0.000037234 -0.000066835 -0.000001385 -0.000018910 0.000003135 -0.000013634 0.000029450 0.000006085 0.000002848 0.000018499 -0.000000684 -0.000011235 0.000012481 -0.000002394 0.000008335 0.000025272 -0.000005366 -0.000031965 0.000017320 -0.000015789 0.000001062 -0.000000817 -0.000001471 0.000006121 -0.000014200 -0.000001850 0.000002125 -0.000020205 -0.000006298 0.000004072 -0.000005446 0.000025310 0.000013502 0.000001508 -0.000007901 0.000009011 0.000002479 0.000021344 -0.000010096 0.000025048 0.000000853 0.000001931 0.000012488 0.000031491 -0.000002926 0.000011126 0.000028615 -0.000022717 -0.000017920 0.000007386 -0.000011383 -0.000004382 0.000032890 -0.000002238 -0.000000803 0.000022222 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000230230 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27387.inp" -scrdir="/scratch/" chk=000230230-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 000230230 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000295 0.000081 0.087707 0.029201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.7876640143 206 480 206 66 66 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 35 35 35 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 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.419276 0.000000 2.334418 6.712512 0.000000 8.034515 2.336134 6.862982 0.000000 5.087591 6.867200 5.180775 6.385528 0.000000 4.911297 4.896807 4.275791 4.308638 2.242416 0.000000 5.525253 5.776056 5.302440 5.160788 1.290219 1.384031 0.000000 3.736979 5.532973 2.866105 5.155963 2.686687 1.479468 2.501446 0.000000 5.920993 3.750947 5.015688 2.849389 3.571612 1.472458 2.418113 2.587946 0.000000 2.394084 5.804724 2.473957 6.020980 3.084649 2.522414 3.224418 1.546476 3.613890 0.000000 5.756476 2.392467 5.028869 2.473833 4.542970 2.507419 3.486852 3.243543 1.544271 3.734398 0.000000 1.391301 6.560456 1.254854 6.893768 4.422739 3.836786 4.667598 2.528916 4.777740 1.521299 4.750501 0.000000 7.111752 1.392483 6.183391 1.253182 5.916237 3.843946 4.755255 4.611730 2.529419 5.203613 1.522180 6.081436 0.000000 1.499685 8.433641 2.778010 9.118819 6.501333 6.261905 6.958865 4.975221 7.194989 3.793608 6.963198 2.461758 8.212959 0.000000 8.820454 1.500024 7.987291 2.781225 8.267345 6.259576 7.121482 6.916656 4.988402 7.266927 3.792547 7.947189 2.462205 9.751458 0.000000 2.493193 9.642981 3.338958 10.065615 6.809191 6.871021 7.456314 5.492786 7.948147 4.527927 7.970201 3.226703 9.265899 1.530579 10.977430 0.000000 9.026470 2.492505 7.920253 3.353468 9.027363 6.880760 7.930044 7.288688 5.636706 7.678018 4.500918 8.103864 3.225365 9.771516 1.530606 10.972572 0.000000 4.023311 6.572612 3.138077 5.969929 2.503084 2.101878 2.695941 1.105828 3.333288 2.174068 4.250332 2.897439 5.566044 5.171761 7.925650 5.378276 8.269660 0.000000 4.020035 5.195737 2.528154 4.740069 3.739661 2.104225 3.370615 1.102294 2.634457 2.187789 3.116650 2.656986 4.274309 5.048322 6.481554 5.617416 6.645056 1.790622 0.000000 6.310778 4.058939 5.003973 2.675137 4.219534 2.120908 3.167765 2.838113 1.105353 4.108726 2.181177 5.037055 2.729716 7.458034 5.114227 8.120308 5.509964 3.429555 2.523867 0.000000 6.810658 4.046318 6.057020 2.911740 3.679944 2.076448 2.397693 3.454048 1.102459 4.449391 2.188862 5.735468 2.820194 8.147945 5.155096 8.874478 6.001512 4.042199 3.661381 1.781416 0.000000 2.532947 6.585879 3.266307 6.790256 2.592519 2.902134 3.120646 2.194756 4.199094 1.101941 4.464065 2.162796 5.979264 3.997868 8.074735 4.552857 8.609534 2.441149 3.094251 4.809853 4.849477 0.000000 2.757554 5.003003 3.061832 5.577004 3.558858 2.689804 3.427028 2.196024 3.458438 1.107590 3.154331 2.137282 4.601240 4.138346 6.483354 5.152616 6.981818 3.086860 2.648593 4.116988 4.267356 1.770108 0.000000 4.991718 2.677855 4.148902 3.119219 4.809221 2.768178 3.957804 2.962952 2.201234 3.241000 1.107489 3.974709 2.136535 6.078896 4.074113 7.142199 4.479095 4.040354 2.621283 2.574916 3.112564 4.147982 2.641083 0.000000 5.730601 2.571299 5.454008 3.218211 4.437679 2.801259 3.446641 3.639033 2.198839 3.782603 1.104848 4.935374 2.153244 7.018479 4.023816 8.098609 4.977228 4.648822 3.783453 3.105444 2.530157 4.323725 3.003609 1.773250 0.000000 2.125588 8.066033 2.469005 8.768775 6.954115 6.362572 7.243875 5.050007 7.115144 4.040078 6.780296 2.587483 7.895716 1.104326 9.295324 2.190174 9.160660 5.349879 4.882917 7.262784 8.136240 4.510488 4.295475 5.798216 6.956960 0.000000 2.055632 8.795805 3.769125 9.709933 7.072745 6.930377 7.546773 5.757425 7.845735 4.417337 7.475738 3.279814 8.716689 1.101452 10.105278 2.197673 10.179283 6.030382 5.903244 8.212504 8.759190 4.502401 4.567930 6.608263 7.392928 1.810463 0.000000 9.473931 2.124811 8.568433 2.463993 8.339113 6.369358 7.120254 7.197099 4.990392 7.721874 4.050476 8.525438 2.586139 10.483642 1.104079 11.641613 2.190678 8.139271 6.803120 5.062093 4.950196 8.481662 7.007950 4.559930 4.320122 10.068360 10.890807 0.000000 9.174458 2.056438 8.576370 3.768488 8.798435 6.913764 7.690015 7.579661 5.733795 7.750075 4.424539 8.434985 3.280998 10.094881 1.101336 11.400639 2.198165 8.626656 7.227003 6.004350 5.857436 8.499466 6.862821 4.686074 4.406550 9.669614 10.336782 1.810010 0.000000 2.725065 10.093814 4.011506 10.496894 6.567901 6.984555 7.370611 5.693708 8.189040 4.662854 8.299814 3.619870 9.680623 2.183609 11.486636 1.103569 11.609129 5.479943 6.016663 8.456883 9.031710 4.421325 5.329282 7.570944 8.326411 3.107327 2.551695 12.110729 11.881800 0.000000 2.803467 9.487671 2.867647 9.668726 6.500245 6.474804 7.116544 5.033430 7.539144 4.354008 7.714983 3.049611 8.980343 2.181894 10.801188 1.102770 10.743232 4.787397 5.070637 7.586555 8.477756 4.479617 5.132259 6.906339 7.974886 2.514143 3.110672 11.401968 11.322345 1.796154 0.000000 3.446841 10.454589 4.153827 10.945682 7.913989 7.921632 8.548872 6.523542 8.946316 5.574408 8.903508 4.204980 10.142796 2.168450 11.740211 1.105825 11.640031 6.418325 6.558351 9.073474 9.901215 5.641984 6.137980 8.019836 9.051510 2.553823 2.537723 12.452111 12.144023 1.789796 1.788295 0.000000 8.502514 2.726643 7.477036 4.031274 9.109234 6.988800 8.106376 7.209554 5.898093 7.413734 4.628980 7.677544 3.622224 9.132688 2.184038 10.388922 1.103635 8.223908 6.538661 5.823107 6.413722 8.374603 6.680321 4.364112 5.051439 8.471560 9.481796 3.107972 2.551305 11.068954 10.227229 10.990945 0.000000 8.876226 2.801522 7.528785 2.887922 8.709793 6.498823 7.609372 6.861549 5.224736 7.435728 4.316421 7.832491 3.046235 9.613445 2.182497 10.708508 1.102933 7.767286 6.127796 4.899370 5.634427 8.404638 6.876148 4.280349 5.008825 8.978447 10.131514 2.516093 3.111452 11.368324 10.374124 11.386057 1.796719 0.000000 10.105795 3.446568 8.985187 4.163737 10.074069 7.932844 8.948115 8.377213 6.644563 8.783384 5.551780 9.196292 4.202592 10.814911 2.168417 12.026564 1.105773 9.345086 7.721667 6.484455 6.927665 9.710365 8.077813 5.579899 5.989033 10.173271 11.202149 2.553368 2.539693 12.683151 11.798585 12.665777 1.789462 1.787589 0.000000 C10H18N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,7,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.2,13.1,14.1,15.1/rA:35OOO1O1O1NN2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651959 0.1738688 0.1412639 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= 48616 LenC2= 7973 LenP2D= 25137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.28D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -875.913629665775 -876.002651282335 -0.089021616559 -876.021290683235 -0.018639400900 -875.428696579523 0.592594103712 -876.314953910109 -0.886257330586 -876.325212436824 -0.010258526715 -876.352031161883 -0.026818725058 -876.357830835297 -0.005799673414 -876.358525012351 -0.000694177054 -876.358534208457 -0.000009196106 -876.358468299310 0.000065909147 -876.358466130859 0.000002168450 -876.358468613299 -0.000002482440 -876.358468514677 0.000000098622 -876.358468654423 -0.000000139747 -876.358468656182 -0.000000001759 -876.358468656274 -0.000000000092 -876.358468656287 -0.000000000013 -876.358468656285 0.000000000002 -876.358468656 19 8.724109578671e+02 -4.449938497897e+03 1.501381407360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748303. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.24D-15 1.00D-09 XBig12= 1.85D+02 6.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.24D-15 1.00D-09 XBig12= 2.06D+02 3.96D+00. 105 vectors produced by pass 2 Test12= 9.24D-15 1.00D-09 XBig12= 5.31D-01 6.72D-02. 105 vectors produced by pass 3 Test12= 9.24D-15 1.00D-09 XBig12= 1.80D-04 1.23D-03. 62 vectors produced by pass 4 Test12= 9.24D-15 1.00D-09 XBig12= 1.82D-08 1.66D-05. 4 vectors produced by pass 5 Test12= 9.24D-15 1.00D-09 XBig12= 2.08D-12 1.12D-07. 1 vectors produced by pass 6 Test12= 9.24D-15 1.00D-09 XBig12= 6.47D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.908 6.125 144.089 -7.026 -2.355 112.654 249.614 25.925 245.708 -37.091 -15.167 227.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1878.700S Thu Jan 4 16:05:58 2018 -18.81594 -18.81263 -18.77389 -18.77270 -18.76992 -14.10742 -14.07127 -10.04328 -10.03899 -9.96579 -9.96297 -9.95565 -9.95287 -9.93508 -9.92667 -9.90245 -9.89890 -1.03702 -1.01841 -1.01477 -0.94218 -0.93803 -0.88267 -0.74487 -0.73601 -0.70631 -0.70440 -0.65318 -0.63727 -0.59223 -0.58386 -0.52471 -0.50809 -0.50252 -0.47933 -0.46481 -0.46105 -0.44654 -0.43942 -0.43085 -0.42655 -0.42158 -0.41306 -0.40057 -0.39722 -0.39065 -0.38879 -0.36782 -0.36356 -0.35774 -0.35353 -0.35035 -0.34740 -0.33607 -0.33167 -0.32593 -0.32093 -0.31521 -0.30373 -0.29986 -0.26765 -0.26449 -0.24403 -0.23856 -0.22908 -0.18499 -0.09020 -0.05876 -0.05499 0.04138 0.04510 0.06371 0.06689 0.08275 0.09223 0.09521 0.09825 0.09968 0.10261 0.11148 0.11685 0.12749 0.13672 0.14008 0.14577 0.14895 0.15307 0.15380 0.16151 0.16545 0.17176 0.17861 0.18674 0.18890 0.19233 0.19636 0.20107 0.20562 0.21196 0.22508 0.23522 0.24361 0.24766 0.24900 0.25241 0.26071 0.26314 0.26841 0.27797 0.28256 0.29557 0.29856 0.30067 0.30530 0.33181 0.33884 0.34682 0.36467 0.36917 0.38169 0.39238 0.40047 0.40922 0.41345 0.42127 0.43080 0.44698 0.45990 0.46928 0.47552 0.48718 0.50478 0.52073 0.52236 0.53917 0.55741 0.59081 0.63553 0.64298 0.64964 0.68517 0.70994 0.72152 0.74968 0.76600 0.77931 0.79436 0.79878 0.80330 0.80723 0.83268 0.83926 0.85138 0.87027 0.87821 0.88870 0.89869 0.90965 0.91810 0.93723 0.94224 0.98079 0.99392 1.01146 1.03771 1.06409 1.06785 1.07339 1.07812 1.08612 1.08848 1.09424 1.10766 1.12509 1.14368 1.19389 1.20214 1.22555 1.23576 1.26451 1.28392 1.34346 1.43370 1.44743 1.63832 1.65253 1.65727 1.70731 1.71658 22.36317 22.37864 22.47674 22.47887 22.51809 22.55543 22.60362 22.60686 22.62887 22.65425 31.31204 31.45077 41.48452 41.49817 41.49899 41.52778 41.53358 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 35 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258150 -0.262265 -0.254343 -0.242709 -0.281290 -0.059230 0.045804 -0.411318 -0.376052 -0.507025 -0.497535 0.268248 0.265966 -0.263342 -0.262498 -0.661500 -0.662094 0.269176 0.250910 0.248209 0.262152 0.299564 0.250399 0.252127 0.265935 0.233212 0.225936 0.236641 0.226785 0.231055 0.249928 0.218511 0.228558 0.249006 0.221228 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 O O O O O N N C C C C C C C C C C -0.258150 -0.262265 -0.254343 -0.242709 -0.281290 -0.059230 0.045804 0.108769 0.134309 0.042937 0.020527 0.268248 0.265966 0.195806 0.200928 0.037995 0.036697 0.00000 -3.15853093e-01 -2.03597971e+00 -3.26335653e-01 1.69908212e+02 6.12529119e+00 1.44088840e+02 -7.02599202e+00 -2.35538721e+00 1.12653674e+02 -20.8164 -11.8201 -9.4632 -2.4122 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