Gaussian 09 GINC-KIMIK2078 CBGUSER 000281799 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4394.inp" -scrdir="/scratch/" chk=000281799.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281799 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 6 9 7 9 8 10 14 11 14 29 7 8 16 10 17 11 18 12 13 19 20 21 22 23 24 25 26 27 28 15 30 31 32 1.4354 1.4561 1.4326 1.4544 1.4538 1.448 1.2193 1.4754 1.4008 1.0166 1.5536 1.5459 1.1065 1.5369 1.105 1.5361 1.113 1.5158 1.514 1.1011 1.1033 1.1201 1.1204 1.0967 1.1053 1.0976 1.0986 1.0962 1.0994 1.5036 1.1027 1.0972 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 6 7 8 11 11 14 1 1 1 7 7 8 2 2 2 6 6 10 3 3 3 6 6 11 1 1 1 2 2 12 3 3 3 7 7 19 5 5 5 8 8 21 9 9 9 23 23 24 9 9 9 26 26 27 4 4 5 14 14 14 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 9 10 14 29 29 7 8 16 8 16 16 6 10 17 10 17 17 6 11 18 11 18 18 2 12 13 12 13 13 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 15 15 30 31 32 31 32 32 111.2711 110.8388 110.924 120.7578 115.3152 121.8517 105.1762 112.3075 104.8884 105.9315 115.471 112.9406 105.4116 110.9547 104.921 105.325 115.679 114.2688 106.8589 109.0239 102.9573 113.7319 112.053 111.4981 105.2621 110.022 107.6957 109.7509 107.7913 115.7737 107.0035 104.145 108.3262 114.3745 112.0252 110.4365 110.7834 110.4364 109.0048 109.8378 110.0703 106.6178 111.8105 111.244 110.9011 106.9557 108.0723 107.6589 110.8376 111.8328 110.9158 108.5248 107.1737 107.3695 121.0147 124.0566 114.8878 109.7262 112.3241 112.4179 107.0728 106.9993 108.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 6 6 6 9 9 9 7 7 7 10 10 10 8 8 8 14 14 14 29 29 29 11 11 29 29 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 2 2 2 6 6 6 17 17 17 3 3 3 6 6 6 18 18 18 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 4 4 4 5 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 8 16 2 12 13 6 10 17 1 12 13 6 11 18 7 19 20 8 21 22 8 21 22 4 15 4 15 2 10 17 2 10 17 2 10 17 3 11 18 3 11 18 3 11 18 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 -4.1943 110.5584 -126.4155 11.5635 -106.6168 126.3671 12.4141 -101.11 135.0048 -14.951 103.4116 -129.6883 16.7287 -106.5913 134.9125 -21.1666 -142.6414 99.7906 -105.9605 15.9625 132.7785 57.9536 179.8766 -63.3074 -6.9609 175.2741 -169.811 12.424 -4.9305 112.4688 -120.3285 -124.0367 -6.6374 120.5652 110.1629 -132.4378 -5.2352 -119.7766 0.574 128.1649 -5.4848 114.8658 -117.5433 121.8492 -117.8002 9.7907 130.1406 -115.0813 11.5602 16.5618 131.34 -102.0185 -111.4929 3.2853 129.9268 -60.8949 176.8322 59.7354 179.9817 57.7088 -59.388 52.1043 -70.1686 172.7346 -83.1196 36.3916 156.1836 161.5067 -78.9821 40.8099 39.2384 158.7495 -81.4584 48.0036 169.2492 -70.9226 161.1182 -77.6362 42.192 -75.5794 45.6661 165.4943 -2.1731 116.7998 -121.1135 175.5148 -65.5123 56.5745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7138 LenP2D= 23830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00112 0.00175 0.00432 0.00478 0.00521 0.00605 0.00701 0.01068 0.01865 0.02822 0.03645 0.03961 0.04061 0.04410 0.04740 0.05184 0.05227 0.05253 0.05435 0.05565 0.05724 0.05826 0.05861 0.05896 0.06390 0.06513 0.06788 0.07311 0.07889 0.08583 0.08939 0.09137 0.09565 0.10258 0.11278 0.11625 0.13064 0.13641 0.14899 0.15185 0.15804 0.15928 0.16019 0.16025 0.16099 0.16175 0.16318 0.16707 0.16940 0.19147 0.20284 0.21083 0.21614 0.22101 0.22851 0.25153 0.25949 0.26729 0.28636 0.29611 0.30683 0.31589 0.31755 0.31801 0.32003 0.32338 0.32597 0.33030 0.33157 0.33405 0.33467 0.33720 0.33751 0.33792 0.33850 0.33959 0.34035 0.34166 0.34267 0.34589 0.35124 0.35797 0.36342 0.36942 0.37883 0.41184 0.45039 0.45945 0.87807 RFO step: Lambda=-2.41390632D-07. 1 2 3 0.00122325 0.00000194 0.00000000 0.00000160 0.00000134 0.00000134 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 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 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.79780 2.79688 2.77615 2.84533 2.84399 2.79029 2.40049 2.77145 2.61895 1.93141 2.94476 2.91594 2.08825 2.92586 2.08318 2.90769 2.08719 2.88233 2.90109 2.08018 2.09480 2.08664 2.08669 2.08507 2.08228 2.08421 2.08571 2.08500 2.08560 2.88631 2.08629 2.08477 2.08613 1.86505 1.88687 1.88285 2.14156 2.03443 2.10546 1.78525 1.94714 1.92535 1.85093 1.98477 1.96230 1.85056 1.97727 1.89658 1.79496 1.97715 1.96416 1.85291 1.90810 1.83436 2.01263 1.93615 1.91030 1.83257 1.88563 1.94361 1.90724 1.89281 1.99486 1.82887 1.86702 1.94874 1.99143 1.90745 1.91905 1.91160 1.87360 1.94106 1.93960 1.91411 1.88366 1.92318 1.92007 1.91787 1.90281 1.89952 1.90004 1.92415 1.91674 1.93506 1.90208 1.89769 1.88737 2.13683 2.13301 2.01332 1.90236 1.90237 1.98152 1.87133 1.89952 1.90362 0.60483 2.57661 -1.51237 -0.52906 -2.56293 1.51589 0.14435 -1.81135 2.27508 0.22480 2.24378 -1.85453 0.30356 -1.87792 2.35629 -0.57444 -2.69457 1.48836 -2.18058 -0.07282 1.98406 0.89808 3.00584 -1.22047 -0.01512 3.13417 -3.09129 0.05801 -0.45513 1.62480 -2.53359 -2.49724 -0.41731 1.70749 1.62064 -2.58261 -0.45781 -1.84443 0.27119 2.45504 0.08587 2.20149 -1.89785 2.26512 -1.90245 0.28140 2.59462 -1.65232 0.50400 0.60523 2.64147 -1.48539 -1.52835 0.50789 2.66421 -0.96382 -3.03102 1.17091 -3.04928 1.16671 -0.91455 1.03674 -1.03047 -3.11172 -1.11271 0.98577 3.07747 -3.09746 -0.99898 1.09272 1.06133 -3.12337 -1.03167 1.13969 -3.04742 -0.96271 -3.13548 -1.03941 1.04530 -1.00318 1.09289 -3.10558 -1.08826 0.94890 3.07453 2.04564 -2.20038 -0.07475 -0.00005 0.00007 0.00005 0.00002 0.00000 0.00002 0.00012 0.00005 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00010 0.00014 0.00003 -0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00010 0.00041 0.00003 -0.00001 0.00011 0.00004 0.00016 0.00018 -0.00020 0.00002 0.00002 0.00005 0.00000 0.00007 -0.00005 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-0.00012 -0.00016 -0.00061 -0.00041 -0.00056 -0.00041 -0.00021 -0.00036 -0.00058 -0.00037 -0.00053 0.00071 0.00087 0.00110 0.00075 0.00091 0.00115 0.00079 0.00095 0.00118 -0.00087 -0.00082 -0.00077 -0.00095 -0.00090 -0.00085 -0.00085 -0.00080 -0.00075 -0.00027 0.00012 -0.00023 -0.00035 0.00004 -0.00031 -0.00026 0.00013 -0.00022 0.00123 0.00111 0.00101 0.00122 0.00110 0.00100 0.00105 0.00093 0.00083 0.00118 0.00042 0.00029 0.00095 0.00019 0.00006 -0.00015 0.00000 0.00008 0.00010 -0.00005 0.00003 0.00010 0.00007 -0.00003 -0.00003 0.00005 0.00007 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00003 0.00004 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 -0.00001 0.00004 0.00013 0.00012 -0.00004 -0.00001 -0.00007 -0.00010 0.00003 -0.00018 0.00006 0.00003 -0.00003 0.00008 0.00001 0.00008 -0.00011 -0.00004 0.00009 -0.00004 -0.00009 0.00017 -0.00008 -0.00019 0.00011 0.00006 0.00000 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-0.00252 -0.00268 -0.00285 -0.00038 -0.00054 -0.00072 0.00134 0.00074 -0.00087 -0.00147 0.00065 0.00051 0.00057 0.00029 0.00016 0.00022 0.00054 0.00040 0.00046 -0.00131 -0.00102 -0.00118 -0.00091 -0.00062 -0.00078 -0.00123 -0.00094 -0.00111 0.00063 0.00079 0.00104 0.00071 0.00087 0.00112 0.00071 0.00087 0.00112 -0.00033 -0.00025 -0.00033 -0.00046 -0.00038 -0.00045 -0.00042 -0.00034 -0.00041 -0.00157 -0.00108 -0.00152 -0.00154 -0.00105 -0.00149 -0.00149 -0.00100 -0.00144 0.00124 0.00112 0.00109 0.00114 0.00102 0.00099 0.00085 0.00073 0.00070 0.00318 0.00217 0.00204 0.00377 0.00277 0.00264 2.79756 2.79728 2.77626 2.84542 2.84405 2.79036 2.40075 2.77170 2.61872 1.93141 2.94483 2.91606 2.08826 2.92589 2.08313 2.90760 2.08719 2.88230 2.90097 2.08011 2.09478 2.08664 2.08667 2.08502 2.08226 2.08428 2.08566 2.08502 2.08554 2.88606 2.08630 2.08493 2.08599 1.86523 1.88697 1.88252 2.14132 2.03445 2.10579 1.78552 1.94736 1.92521 1.85091 1.98456 1.96223 1.85059 1.97719 1.89661 1.79482 1.97716 1.96428 1.85287 1.90838 1.83423 2.01258 1.93624 1.91015 1.83253 1.88598 1.94340 1.90690 1.89291 1.99497 1.82875 1.86709 1.94859 1.99172 1.90712 1.91928 1.91149 1.87364 1.94092 1.93950 1.91451 1.88356 1.92366 1.92014 1.91752 1.90293 1.89941 1.89983 1.92419 1.91658 1.93512 1.90205 1.89776 1.88741 2.13671 2.13250 2.01395 1.90250 1.90207 1.98199 1.87056 1.90008 1.90344 0.60408 2.57607 -1.51296 -0.52846 -2.56208 1.51649 0.14399 -1.81152 2.27478 0.22463 2.24384 -1.85449 0.30492 -1.87664 2.35768 -0.57573 -2.69617 1.48651 -2.18309 -0.07550 1.98120 0.89770 3.00530 -1.22119 -0.01378 3.13492 -3.09216 0.05654 -0.45449 1.62531 -2.53302 -2.49695 -0.41715 1.70770 1.62118 -2.58221 -0.45735 -1.84573 0.27018 2.45387 0.08496 2.20087 -1.89863 2.26388 -1.90339 0.28029 2.59525 -1.65154 0.50504 0.60593 2.64234 -1.48427 -1.52764 0.50876 2.66534 -0.96416 -3.03128 1.17058 -3.04973 1.16633 -0.91499 1.03632 -1.03081 -3.11213 -1.11429 0.98469 3.07595 -3.09901 -1.00003 1.09123 1.05984 -3.12437 -1.03311 1.14093 -3.04630 -0.96162 -3.13434 -1.03839 1.04630 -1.00233 1.09362 -3.10488 -1.08509 0.95107 3.07658 2.04942 -2.19761 -0.07210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.006811 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.418136e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 6 9 7 9 8 10 14 11 14 29 7 8 16 10 17 11 18 12 13 19 20 21 22 23 24 25 26 27 28 15 30 31 32 1.4805 1.48 1.4691 1.5057 1.505 1.4766 1.2703 1.4666 1.3859 1.0221 1.5583 1.5431 1.1051 1.5483 1.1024 1.5387 1.1045 1.5253 1.5352 1.1008 1.1085 1.1042 1.1042 1.1034 1.1019 1.1029 1.1037 1.1033 1.1037 1.5274 1.104 1.1032 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 6 7 8 11 11 14 1 1 1 7 7 8 2 2 2 6 6 10 3 3 3 6 6 11 1 1 1 2 2 12 3 3 3 7 7 19 5 5 5 8 8 21 9 9 9 23 23 24 9 9 9 26 26 27 4 4 5 14 14 14 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 9 10 14 29 29 7 8 16 8 16 16 6 10 17 10 17 17 6 11 18 11 18 18 2 12 13 12 13 13 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 15 15 30 31 32 31 32 32 106.8596 108.1099 107.8792 122.7024 116.5641 120.6342 102.2874 111.5627 110.3145 106.0504 113.7191 112.4316 106.0292 113.289 108.6658 102.8439 113.2821 112.538 106.1637 109.3261 105.1011 115.3151 110.933 109.452 104.9983 108.0386 111.3609 109.277 108.4498 114.2971 104.7867 106.9726 111.6544 114.1007 109.2891 109.9533 109.5269 107.3492 111.2147 111.131 109.6703 107.9256 110.1898 110.012 109.886 109.0231 108.8343 108.8645 110.2459 109.821 110.871 108.9814 108.7298 108.1385 122.4313 122.2126 115.3546 108.9974 108.9976 113.5329 107.2191 108.8347 109.0692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 6 6 6 9 9 9 7 7 7 10 10 10 8 8 8 14 14 14 29 29 29 11 11 29 29 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 2 2 2 6 6 6 17 17 17 3 3 3 6 6 6 18 18 18 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 4 4 4 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 7 8 16 2 12 13 6 10 17 1 12 13 6 11 18 7 19 20 8 21 22 8 21 22 4 15 4 15 2 10 17 2 10 17 2 10 17 3 11 18 3 11 18 3 11 18 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 30 31 32 30 31 34.6541 147.6291 -86.6527 -30.3129 -146.8448 86.8541 8.2704 -103.7828 130.3524 12.8803 128.5589 -106.2568 17.3926 -107.5969 135.0056 -32.9127 -154.3875 85.2769 -124.9378 -4.1722 113.678 51.4562 172.2218 -69.9281 -0.8666 179.575 -177.1179 3.3237 -26.0772 93.094 -145.1642 -143.0813 -23.91 97.8317 92.8561 -147.9726 -26.2308 -105.6779 15.5383 140.6636 4.9198 126.1359 -108.7387 129.7816 -109.0023 16.1231 148.6606 -94.6712 28.8768 34.6769 151.3452 -85.1068 -87.5682 29.1 152.648 -55.223 -173.6649 67.088 -174.7106 66.8474 -52.3996 59.4006 -59.0414 -178.2884 -63.7538 56.4803 176.3261 -177.4716 -57.2375 62.6084 60.8098 -178.9561 -59.1103 65.2995 -174.6042 -55.1592 -179.6499 -59.5536 59.8914 -57.4781 62.6182 -177.9368 -62.3529 54.3678 176.1578 117.2066 -126.0727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313168 0.000000 3.441839 3.494267 0.000000 4.929780 6.780902 4.728840 0.000000 4.182411 5.385463 2.892366 2.282317 0.000000 1.435434 2.376745 2.409699 4.849329 3.873144 0.000000 2.375252 1.432568 2.400098 6.133719 4.710620 1.553615 0.000000 2.476837 3.460970 1.453764 3.753764 2.478847 1.545865 2.474244 0.000000 1.456148 1.454436 3.919667 6.091117 5.001141 2.386925 2.376986 3.428495 0.000000 3.337826 2.447299 1.447997 5.952425 4.098979 2.457247 1.536939 2.390330 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1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85936 0.93939 0.92061 1.11750 1.12573 1.20061 0.30206 0.35189 0.32578 1.13232 0.85936 0.94184 0.90743 1.15181 1.04757 1.24364 0.35850 0.25127 0.37712 1.13233 0.85942 0.94175 0.89582 1.05269 1.05903 1.32417 0.27444 0.27543 0.45421 1.13243 0.85928 0.97012 0.83354 1.32010 1.06080 1.03580 0.44011 0.23886 0.34559 1.15919 0.83117 0.82531 0.70472 0.94674 1.00816 1.15090 0.08724 0.18233 0.45066 1.17442 0.81396 0.74627 0.56644 0.87677 0.78113 0.91075 0.04101 0.08343 0.18735 1.17443 0.81400 0.75169 0.53710 0.80835 0.88088 0.87931 0.10255 0.06953 0.12783 1.17446 0.81397 0.75036 0.53649 0.92412 0.73078 0.89830 0.11588 0.02916 0.10326 1.17465 0.81382 0.78175 0.36368 0.80320 0.75508 0.88030 0.02862 0.00428 0.00342 1.17441 0.81411 0.75218 0.60630 0.71286 0.94123 0.94769 0.05694 0.16066 0.17394 1.17431 0.81415 0.73076 0.64621 0.80530 0.94308 0.88692 0.05165 0.19681 0.13267 1.17419 0.81423 0.72786 0.68845 0.93081 0.93824 0.87176 0.20383 0.23955 0.12169 1.17420 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AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368761 0.000000 3.367747 3.664658 0.000000 5.300871 7.319306 4.937458 0.000000 4.206614 5.729795 2.841411 2.328633 0.000000 1.480532 2.418826 2.436989 5.162750 3.863285 0.000000 2.366906 1.469075 2.396750 6.430952 4.732251 1.558297 0.000000 2.500440 3.640797 1.504977 4.023678 2.454990 1.543050 2.477685 0.000000 1.480043 1.505684 4.200687 6.774868 5.555411 2.377720 2.408402 3.692453 0.000000 3.086223 2.520714 1.476559 6.127095 4.054941 2.428620 1.548300 2.410322 3.396908 0.000000 2.770525 4.524836 2.482989 2.864120 1.466587 2.603653 3.682464 1.538685 4.171689 3.377174 0.000000 2.432085 2.471815 4.987580 7.289871 6.051777 3.636537 3.550945 4.658496 1.525265 4.075411 4.759002 0.000000 2.490494 2.467177 5.365015 7.557421 6.656114 3.150152 3.347011 4.642090 1.535191 4.657186 5.214970 2.571032 0.000000 5.238312 6.984686 4.150049 1.270282 1.385887 4.949356 5.991884 3.584852 6.666498 5.420019 2.503559 7.155330 7.638532 0.000000 6.624782 8.172796 4.967362 2.452542 2.463010 6.233043 7.096836 4.759141 8.006099 6.300953 3.854439 8.443654 9.054912 1.527370 0.000000 2.132865 2.993361 3.271721 5.440715 4.505876 1.105052 2.243834 2.214373 2.858083 3.376424 3.283521 4.285470 3.079618 5.407324 6.724705 0.000000 3.294647 2.100005 2.909153 7.082677 5.428348 2.236401 1.102373 3.081092 3.212163 2.218307 4.486188 4.461081 3.785203 6.637218 7.673398 2.481417 0.000000 3.364008 4.436107 2.085896 3.910128 2.697009 2.195155 3.147894 1.104491 4.541845 3.205609 2.172408 5.647663 5.262480 3.538312 4.618142 2.376847 3.428619 0.000000 4.141710 3.114584 2.083479 6.977404 4.806186 3.390070 2.236262 3.314642 4.262126 1.100784 4.344604 4.886302 5.446760 6.158572 6.856995 4.212627 2.473149 3.919851 0.000000 2.985564 2.582542 2.148726 6.182692 4.110903 2.871138 2.181736 2.895071 3.205320 1.108520 3.397818 3.465411 4.657295 5.486757 6.384493 3.937717 3.079853 3.879205 1.809245 0.000000 2.930350 5.029243 3.451606 2.378550 2.082292 2.935785 4.296941 2.193585 4.408846 4.299380 1.104203 5.045177 5.200762 2.548368 4.060749 3.313836 5.049211 2.520491 5.306536 4.338277 0.000000 2.467681 4.193362 2.783674 3.557051 2.131251 2.804059 3.656079 2.175017 3.724439 3.255785 1.104226 3.990215 4.942778 3.197148 4.458590 3.675705 4.631118 3.085569 4.267721 2.921764 1.785814 0.000000 2.711865 3.436328 5.631815 7.147706 6.226333 4.126239 4.387005 5.078278 2.169224 4.922829 4.910350 1.103373 2.838491 7.178982 8.526911 4.670068 5.315828 6.034142 5.822011 4.293838 4.991130 4.111898 0.000000 2.648759 2.693806 4.524129 6.990111 5.540894 3.727141 3.525179 4.434903 2.165855 3.607934 4.408827 1.101897 3.513973 6.702515 7.877459 4.590205 4.534486 5.505751 4.383176 2.772146 4.883103 3.510331 1.795604 0.000000 3.396013 2.736299 5.762947 8.384614 7.078858 4.446361 4.073078 5.571683 2.165011 4.661083 5.805813 1.102914 2.820454 8.221622 9.482676 5.017954 4.834647 6.537693 5.304663 4.071818 6.123352 5.046863 1.794317 1.793456 0.000000 2.795057 3.435087 6.009849 7.474294 6.872155 3.726761 4.238733 5.102027 2.178918 5.448482 5.405666 2.816493 1.103710 7.718284 9.193191 3.599295 4.765085 5.708049 6.330273 5.344305 5.196929 5.098659 2.636464 3.825469 3.155025 0.000000 3.438126 2.703159 6.073178 8.622679 7.604217 4.026574 3.857671 5.537254 2.173214 5.160136 6.186919 2.849312 1.103335 8.648827 10.034069 3.985750 4.157865 6.175161 5.801730 5.128192 6.253922 5.846318 3.236499 3.836954 2.653192 1.796581 0.000000 2.725376 2.721992 5.209024 7.421933 6.590303 2.883612 3.196584 4.398993 2.186803 4.665824 5.187754 3.520560 1.103650 7.524536 8.928964 2.460493 3.376064 4.810497 5.410869 4.916356 5.121838 5.147978 3.831316 4.339121 3.834224 1.794019 1.787055 0.000000 4.612946 5.757507 2.493959 3.240928 1.022060 4.142830 4.693607 2.688910 5.823080 3.728144 2.129821 6.279231 7.035895 2.099719 2.610030 4.890953 5.338749 2.969485 4.295377 3.807404 2.988556 2.578144 6.597813 5.648009 7.237377 7.379205 7.903553 6.982981 0.000000 7.199599 8.850556 5.809442 2.788756 3.163085 6.995643 7.882441 5.583360 8.574705 7.051665 4.476259 8.853728 9.654451 2.156280 1.104017 7.532750 8.544256 5.559968 7.640348 6.990867 4.604363 4.898881 8.841847 8.245605 9.902990 9.707908 10.637105 9.619527 3.353169 0.000000 7.252186 8.810697 5.544818 2.740288 3.216401 6.723716 7.648804 5.250251 8.663948 6.959323 4.516106 9.234123 9.602851 2.155685 1.103212 7.067438 8.113409 4.882209 7.481327 7.176166 4.581532 5.274441 9.315565 8.741698 10.278483 9.738073 10.606783 9.365943 3.411067 1.776804 0.000000 6.749005 8.018802 4.607417 3.368631 2.574224 6.260803 6.898540 4.741103 8.038615 5.915672 4.039691 8.456037 9.188941 2.213136 1.103931 6.850903 7.436540 4.657184 6.323222 6.016876 4.512694 4.568082 8.666107 7.799061 9.441767 9.443908 10.105118 9.076301 2.270037 1.795674 1.797643 0.000000 1.2683637 0.2863743 0.2589594 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7028 LenP2D= 23268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.632056025100 -745.632006956511 0.000049068590 -745.842485046241 -0.210478089730 -745.806114771867 0.036370274375 -745.936355555235 -0.130240783368 -745.950692048004 -0.014336492769 -745.951184036347 -0.000491988344 -745.951229746758 -0.000045710410 -745.951232857627 -0.000003110870 -745.951370037036 -0.000137179409 -745.951370340291 -0.000000303256 -745.951370265098 0.000000075193 -745.951370446784 -0.000000181686 -745.951370462282 -0.000000015498 -745.951370462477 -0.000000000195 -745.951370462518 -0.000000000041 -745.951370462516 0.000000000002 -745.951370463 17 7.432547739314e+02 -3.951537471125e+03 1.358993100448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.99859848e-01 -1.14348534e+00 -2.74258129e-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 8 8 8 8 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 0.002391424 0.022722430 0.000308966 -0.024147850 -0.005882166 -0.003095082 0.016404445 -0.015555556 -0.001550170 0.001878906 0.062701011 0.031473660 -0.005412224 0.006698431 0.007581515 0.008984754 -0.000958880 0.014188680 -0.002564090 -0.011042993 0.004410776 0.009405309 0.003755794 0.008858158 -0.006161669 0.004855739 -0.002083373 0.005126945 -0.012938573 -0.000578158 0.002946994 0.011532168 -0.004649693 0.001279156 0.000213950 -0.014884730 -0.008568469 0.008706563 0.000593699 -0.013049284 -0.052644957 -0.028596070 0.017190540 -0.001009322 -0.002730146 0.002333826 -0.007694883 -0.000489915 0.007894678 -0.000683137 0.000969433 -0.001951658 0.009203321 -0.003845433 -0.007023709 -0.001669159 -0.001621008 -0.008995595 -0.000180676 -0.000111953 0.004512081 -0.010822767 -0.004536371 0.011538882 -0.000819948 0.010787089 -0.000121487 0.005174889 -0.000766534 -0.007510199 -0.000392035 -0.000653131 -0.004603745 -0.001185194 -0.000454515 0.002352589 0.002618250 -0.002895524 -0.003216900 -0.001046218 -0.004508238 0.001982092 -0.002749275 0.002228702 0.003006322 -0.004418940 -0.002371391 -0.002183150 0.001023314 0.001099508 -0.001106135 -0.005521832 0.002445783 -0.002612777 -0.001989351 -0.004524531 0.062701011 0.011749908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.975726819582 -745.975794535164 -0.000067715581 -745.975794153043 0.000000382120 -745.975849703224 -0.000055550180 -745.975849349026 0.000000354197 -745.975849943310 -0.000000594284 -745.975849964794 -0.000000021483 -745.975849996928 -0.000000032135 -745.975849997017 -0.000000000089 -745.975849997032 -0.000000000015 -745.975849997 10 7.424948677166e+02 -3.891809011664e+03 1.329613174542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784937 -18.777699 -18.775630 -18.718763 -14.018428 -10.016525 -9.992643 -9.975212 -9.971706 -9.965925 -9.952345 -9.929929 -9.897901 -9.896836 -9.896025 -0.997377 -0.945503 -0.932061 -0.909591 -0.835005 -0.747989 -0.707785 -0.676362 -0.666210 -0.641613 -0.617087 -0.560087 -0.541892 -0.528599 -0.524248 -0.489651 -0.455999 -0.445059 -0.435080 -0.422443 -0.411788 -0.403703 -0.395973 -0.389362 -0.381930 -0.374041 -0.367309 -0.353160 -0.353073 -0.348734 -0.341439 -0.332437 -0.331365 -0.325784 -0.306695 -0.296437 -0.294201 -0.287379 -0.235481 -0.224598 -0.218905 -0.204562 -0.191353 -0.011129 0.017355 0.028912 0.054925 0.069935 0.082144 0.087570 0.093689 0.098602 0.106669 0.111276 0.113922 0.120065 0.125257 0.136187 0.140851 0.149225 0.153851 0.163416 0.166525 0.168723 0.173024 0.176355 0.183370 0.184156 0.190611 0.200251 0.203003 0.204251 0.215804 0.229314 0.241593 0.249021 0.257431 0.259546 0.263754 0.274624 0.285267 0.287220 0.295997 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1.613028 1.757202 1.530002 1.366053 1.565459 1.656515 1.685255 1.751182 1.559591 1.100015 1.256874 1.466179 1.550746 1.322997 1.454448 1.406558 1.306025 1.269544 1.315185 1.232150 1.214835 1.362440 1.111194 1.358262 1.383001 1.610679 1.316828 1.899798 1.653379 1.713598 2.187955 2.361665 2.308107 2.254596 2.255381 2.057337 2.354366 2.109010 2.101539 2.033238 1.878563 1.292768 1.713743 1.207662 1.773028 1.752706 1.507275 1.397302 1.231590 1.254457 1.391980 1.382570 1.531466 1.554534 1.282481 1.307779 1.366293 1.607243 1.079100 1.086691 1.082838 1.446284 1.324871 1.606668 1.334407 1.552814 1.587082 1.750703 1.703840 1.541878 1.366518 2.054573 1.487828 1.432286 1.579416 1.810433 1.355794 1.819859 1.183792 1.731123 2.082403 1.973588 1.923117 2.210282 2.506332 2.242505 1.749365 2.431496 2.685316 1.921904 2.251456 2.240946 2.009034 1.828477 2.100518 1.994424 3.388745 1.788493 2.177805 1.879818 1.903073 2.160932 2.127982 2.230915 2.419596 2.517343 2.576448 2.561237 2.717060 2.914644 2.846389 2.969367 2.845168 2.814979 2.879413 2.870844 2.858071 2.922360 2.963660 2.817486 2.877413 2.902012 2.880566 2.856208 2.800493 2.626892 2.686649 2.818087 2.718671 2.891002 2.728207 2.807858 2.821584 2.753694 2.768365 2.798409 2.805893 2.667754 2.974716 2.880424 2.827413 3.180686 3.434791 3.225382 5.104040 5.275706 5.064457 5.417603 57.410835 57.407775 57.414202 57.414357 57.397950 57.381326 57.386113 57.378442 57.398476 57.379629 80.074228 105.844908 105.842689 105.847290 105.846079 7.424948677166D+02 PT7327.400S 2018-04-25T14:37:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O 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 -0.275267 -0.270862 -0.269291 -0.236631 -0.346422 -0.181518 -0.145668 -0.076774 0.391192 -0.340313 -0.381849 -0.710603 -0.723774 0.225972 -0.802722 0.263262 0.264026 0.260420 0.230668 0.222873 0.280128 0.205760 0.234316 0.210987 0.236506 0.232749 0.222167 0.239343 0.307937 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78494 -18.77770 -18.77563 -18.71876 -14.01843 -10.01652 -9.99264 -9.97521 -9.97171 -9.96593 -9.95235 -9.92993 -9.89790 -9.89684 -9.89603 -0.99738 -0.94550 -0.93206 -0.90959 -0.83501 -0.74799 -0.70778 -0.67636 -0.66621 -0.64161 -0.61709 -0.56009 -0.54189 -0.52860 -0.52425 -0.48965 -0.45600 -0.44506 -0.43508 -0.42244 -0.41179 -0.40370 -0.39597 -0.38936 -0.38193 -0.37404 -0.36731 -0.35316 -0.35307 -0.34873 -0.34144 -0.33244 -0.33137 -0.32578 -0.30670 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13243 0.85927 0.94433 0.95003 1.00628 1.23627 1.15862 0.24175 0.42700 0.33789 1.13244 0.85927 0.94795 0.92790 1.10617 1.03047 1.25996 0.34667 0.27601 0.39901 1.13244 0.85933 0.94843 0.91757 1.06286 1.02461 1.30583 0.31077 0.28180 0.43748 1.13252 0.85923 0.97169 0.85834 1.31029 1.02937 1.03980 0.46187 0.23020 0.38731 1.15918 0.83117 0.82775 0.69122 0.95262 0.99069 1.16508 0.09559 0.16134 0.47798 1.17445 0.81394 0.74309 0.59488 0.88454 0.83491 0.83251 0.04678 0.11551 0.11403 1.17448 0.81401 0.75059 0.52920 0.76393 0.88435 0.89754 0.06427 0.06243 0.16498 1.17448 0.81394 0.74587 0.57258 0.90428 0.71106 0.92445 0.06348 0.02588 0.15408 1.17474 0.81378 0.77612 0.41765 0.73868 0.73007 0.93171 0.00817 0.03486 0.02382 1.17444 0.81413 0.75080 0.61578 0.70540 0.94705 0.93050 0.05560 0.17534 0.15354 1.17427 0.81424 0.73270 0.62949 0.79733 0.93474 0.92198 0.04986 0.16691 0.17615 1.17421 0.81426 0.72856 0.68880 0.93353 0.93706 0.85756 0.21351 0.21760 0.12440 1.17423 0.81430 0.72903 0.67715 0.91173 0.90862 0.90328 0.18677 0.17965 0.19327 1.17460 0.81425 0.79592 0.22808 0.88058 0.85627 0.72971 0.07843 0.03833 0.16238 1.17420 0.81433 0.72704 0.70880 0.89158 0.90750 0.93541 0.18146 0.19060 0.23993 0.51717 0.23212 0.51661 0.23013 0.51648 0.23643 0.51574 0.24899 0.51215 0.27763 0.50290 0.22606 0.51076 0.23729 0.50701 0.26918 0.50828 0.25966 0.50712 0.27004 0.50755 0.26758 0.50697 0.26279 0.51112 0.26191 0.49068 0.19215 0.50418 0.24471 0.50445 0.24467 0.51078 0.27734 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 O O O O 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 -0.293861 -0.285850 -0.281117 -0.280609 -0.352625 -0.154643 -0.105776 -0.090114 0.350388 -0.322583 -0.397658 -0.689474 -0.678030 0.241452 -0.770849 0.250709 0.253262 0.247086 0.235273 0.210220 0.271042 0.251951 0.223810 0.232050 0.222847 0.224863 0.230242 0.226961 0.317173 0.251112 0.250874 0.211876 0.00000 -1.04585382e+00 -9.80054182e-01 1.21787109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6583 -2.4910 0.3096 3.6562 -91.8450 -97.2246 -84.2503 -16.6845 -2.0810 1.5336 -0.7384 -6.1179 6.8563 -16.6845 -2.0810 1.5336 7.1994 -22.9324 22.9118 -35.3767 -32.7621 -9.9244 -2.8390 -0.4917 4.4494 6.6182 -4239.7351 -800.3616 -424.9563 -294.3184 80.8413 -47.8551 49.5445 92.2839 46.2784 -981.9900 -768.1700 -204.2596 15.6298 27.5668 5.6503 0 -745.97585 9.266E-9 4.556E-5 -0.5489561,-4.5485419,5.097498,-12.4044919,-1.5471922,1.1402019 C01 [X(C10H17N1O4)] -1.0458538 -0.9800542 0.1217871 @ 0.000065163 -0.000000916 0.000144922 -0.000019097 -0.000023102 -0.000051950 0.000026887 -0.000019610 0.000035540 0.000026053 0.000113236 0.000036803 0.000075855 0.000004471 0.000038435 0.000011149 0.000029928 -0.000110715 -0.000004373 -0.000009779 0.000061369 0.000011927 -0.000016308 -0.000008911 -0.000119150 0.000038462 -0.000047137 -0.000028186 -0.000050523 0.000001895 -0.000077356 0.000039717 -0.000006586 0.000042050 0.000027515 -0.000003279 0.000049278 0.000006836 0.000014384 -0.000042420 -0.000248820 -0.000055567 -0.000103781 -0.000004438 -0.000045111 -0.000012852 0.000002719 -0.000005737 0.000009810 0.000013918 -0.000005889 0.000013778 -0.000006113 -0.000006567 0.000012572 0.000012720 -0.000010532 0.000007861 0.000032196 0.000026091 -0.000003472 0.000002547 0.000007167 0.000023908 0.000004113 -0.000011789 -0.000023293 -0.000019810 -0.000016521 -0.000012983 -0.000001868 -0.000002027 -0.000009932 -0.000013982 -0.000000044 -0.000008665 -0.000013198 -0.000008966 0.000004833 -0.000009346 -0.000008488 -0.000006673 0.000009395 -0.000016296 -0.000009599 0.000014435 -0.000001576 0.000053123 0.000026191 0.000024392 0.000025981 0.000025150 0.000003075 0.000021605 0.000034266 0.000029616 198.11129999999991 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000281799 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5954.inp" -scrdir="/scratch/" chk=000281799-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281799 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000271 0.000079 0.084066 0.030601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.7251221105 184 428 184 58 58 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 32 32 32 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368761 0.000000 3.367747 3.664658 0.000000 5.300871 7.319306 4.937459 0.000000 4.206613 5.729796 2.841412 2.328634 0.000000 1.480532 2.418826 2.436988 5.162750 3.863285 0.000000 2.366906 1.469076 2.396749 6.430952 4.732251 1.558297 0.000000 2.500439 3.640798 1.504977 4.023678 2.454990 1.543050 2.477684 0.000000 1.480044 1.505684 4.200687 6.774869 5.555411 2.377720 2.408402 3.692453 0.000000 3.086223 2.520715 1.476558 6.127095 4.054941 2.428620 1.548301 2.410322 3.396908 0.000000 2.770524 4.524836 2.482989 2.864120 1.466588 2.603653 3.682464 1.538685 4.171689 3.377174 0.000000 2.432085 2.471814 4.987580 7.289871 6.051777 3.636536 3.550945 4.658495 1.525265 4.075411 4.759001 0.000000 2.490494 2.467177 5.365014 7.557422 6.656114 3.150153 3.347011 4.642090 1.535190 4.657187 5.214970 2.571032 0.000000 5.238312 6.984687 4.150050 1.270282 1.385887 4.949356 5.991884 3.584852 6.666498 5.420020 2.503559 7.155330 7.638532 0.000000 6.624781 8.172795 4.967362 2.452542 2.463009 6.233043 7.096836 4.759140 8.006099 6.300953 3.854439 8.443653 9.054911 1.527370 0.000000 2.132864 2.993362 3.271722 5.440716 4.505876 1.105052 2.243834 2.214373 2.858082 3.376425 3.283521 4.285469 3.079618 5.407324 6.724705 0.000000 3.294647 2.100006 2.909153 7.082677 5.428348 2.236400 1.102373 3.081092 3.212163 2.218307 4.486188 4.461081 3.785203 6.637218 7.673397 2.481417 0.000000 3.364007 4.436107 2.085896 3.910128 2.697009 2.195155 3.147894 1.104492 4.541845 3.205609 2.172408 5.647663 5.262481 3.538312 4.618141 2.376848 3.428619 0.000000 4.141710 3.114584 2.083479 6.977405 4.806185 3.390069 2.236262 3.314642 4.262126 1.100784 4.344604 4.886301 5.446760 6.158572 6.856995 4.212628 2.473150 3.919852 0.000000 2.985564 2.582542 2.148726 6.182693 4.110903 2.871138 2.181735 2.895071 3.205320 1.108520 3.397819 3.465411 4.657295 5.486758 6.384493 3.937717 3.079853 3.879206 1.809245 0.000000 2.930349 5.029243 3.451606 2.378550 2.082293 2.935785 4.296941 2.193585 4.408846 4.299381 1.104203 5.045176 5.200762 2.548368 4.060748 3.313836 5.049211 2.520491 5.306537 4.338277 0.000000 2.467680 4.193361 2.783673 3.557051 2.131251 2.804059 3.656078 2.175016 3.724440 3.255784 1.104226 3.990215 4.942778 3.197148 4.458590 3.675705 4.631117 3.085569 4.267720 2.921764 1.785814 0.000000 2.711866 3.436327 5.631815 7.147706 6.226333 4.126239 4.387005 5.078278 2.169225 4.922830 4.910349 1.103374 2.838491 7.178982 8.526910 4.670068 5.315829 6.034142 5.822012 4.293838 4.991130 4.111898 0.000000 2.648759 2.693806 4.524129 6.990112 5.540894 3.727141 3.525179 4.434903 2.165856 3.607934 4.408827 1.101897 3.513973 6.702515 7.877458 4.590205 4.534486 5.505752 4.383176 2.772145 4.883103 3.510331 1.795604 0.000000 3.396013 2.736298 5.762947 8.384614 7.078858 4.446361 4.073078 5.571683 2.165012 4.661084 5.805813 1.102914 2.820454 8.221622 9.482676 5.017955 4.834648 6.537694 5.304664 4.071818 6.123353 5.046863 1.794318 1.793456 0.000000 2.795058 3.435087 6.009849 7.474295 6.872156 3.726761 4.238733 5.102028 2.178918 5.448483 5.405666 2.816493 1.103710 7.718284 9.193191 3.599295 4.765086 5.708050 6.330273 5.344305 5.196929 5.098660 2.636464 3.825469 3.155025 0.000000 3.438127 2.703159 6.073178 8.622680 7.604217 4.026574 3.857671 5.537254 2.173213 5.160137 6.186919 2.849312 1.103335 8.648828 10.034069 3.985750 4.157865 6.175162 5.801730 5.128192 6.253923 5.846318 3.236500 3.836954 2.653192 1.796581 0.000000 2.725376 2.721992 5.209023 7.421933 6.590303 2.883611 3.196583 4.398993 2.186803 4.665824 5.187753 3.520560 1.103651 7.524536 8.928963 2.460492 3.376064 4.810496 5.410868 4.916355 5.121838 5.147978 3.831316 4.339121 3.834225 1.794019 1.787056 0.000000 4.612946 5.757507 2.493960 3.240928 1.022060 4.142831 4.693607 2.688911 5.823081 3.728144 2.129821 6.279231 7.035895 2.099719 2.610029 4.890954 5.338749 2.969486 4.295377 3.807405 2.988556 2.578144 6.597813 5.648009 7.237377 7.379206 7.903553 6.982981 0.000000 7.199599 8.850556 5.809443 2.788756 3.163085 6.995643 7.882441 5.583360 8.574705 7.051665 4.476260 8.853728 9.654451 2.156280 1.104018 7.532750 8.544256 5.559968 7.640348 6.990868 4.604363 4.898881 8.841846 8.245605 9.902990 9.707908 10.637105 9.619527 3.353169 0.000000 7.252186 8.810697 5.544819 2.740288 3.216401 6.723716 7.648803 5.250251 8.663949 6.959323 4.516107 9.234123 9.602851 2.155685 1.103212 7.067438 8.113409 4.882209 7.481328 7.176166 4.581532 5.274441 9.315565 8.741698 10.278483 9.738074 10.606783 9.365943 3.411067 1.776804 0.000000 6.749004 8.018802 4.607417 3.368630 2.574223 6.260803 6.898539 4.741103 8.038615 5.915671 4.039691 8.456036 9.188941 2.213136 1.103932 6.850903 7.436539 4.657183 6.323222 6.016876 4.512694 4.568082 8.666107 7.799060 9.441767 9.443908 10.105118 9.076300 2.270036 1.795674 1.797644 0.000000 C10H17NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,13,11,10,14,8,7,6,9,5,4,3,2,1/E:(2,3)/CRV:6.3,12.1/rA:32OOOO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s1s2;s3s7;s5s8;s9;s9;s4s5;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2683637 0.2863743 0.2589594 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= 7750 NPrTT= 39147 LenC2= 7028 LenP2D= 23268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.41D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.658705335132 -745.606831687882 0.051873647249 -745.838665020555 -0.231833332673 -745.902118613292 -0.063453592737 -745.971421122065 -0.069302508773 -745.975557128533 -0.004136006467 -745.975905067261 -0.000347938728 -745.975961770112 -0.000056702851 -745.975963855856 -0.000002085744 -745.975834008334 0.000129847522 -745.975834084661 -0.000000076327 -745.975834215562 -0.000000130901 -745.975834256624 -0.000000041062 -745.975834276161 -0.000000019538 -745.975834276937 -0.000000000775 -745.975834276975 -0.000000000038 -745.975834276986 -0.000000000011 -745.975834277 17 7.424950154853e+02 -3.891809390754e+03 1.329613418881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023860. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.38D-15 1.01D-09 XBig12= 1.34D+02 4.67D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 5.11D+01 1.57D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 1.10D-01 3.83D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 4.73D-05 7.25D-04. 56 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 2.47D-09 6.40D-06. 3 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 2.08D-13 5.39D-08. 1 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 1.40D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.659 1.888 118.484 -4.581 3.648 101.216 212.597 -10.597 212.363 -15.248 15.164 167.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1598.900S 2018-04-25T14:43:58.000+02:00 -18.78492 -18.77769 -18.77562 -18.71876 -14.01843 -10.01652 -9.99264 -9.97521 -9.97170 -9.96593 -9.95234 -9.92993 -9.89790 -9.89684 -9.89602 -0.99737 -0.94550 -0.93206 -0.90959 -0.83500 -0.74799 -0.70778 -0.67636 -0.66621 -0.64161 -0.61709 -0.56009 -0.54189 -0.52860 -0.52424 -0.48965 -0.45600 -0.44505 -0.43508 -0.42244 -0.41179 -0.40370 -0.39597 -0.38936 -0.38193 -0.37404 -0.36731 -0.35316 -0.35308 -0.34873 -0.34144 -0.33244 -0.33137 -0.32578 -0.30669 -0.29644 -0.29420 -0.28737 -0.23547 -0.22459 -0.21890 -0.20456 -0.19135 -0.01113 0.01737 0.02891 0.05493 0.06994 0.08214 0.08758 0.09370 0.09860 0.10668 0.11128 0.11392 0.12007 0.12526 0.13619 0.14085 0.14923 0.15386 0.16342 0.16654 0.16873 0.17302 0.17637 0.18337 0.18416 0.19062 0.20026 0.20301 0.20425 0.21581 0.22931 0.24161 0.24903 0.25742 0.25955 0.26379 0.27463 0.28528 0.28723 0.29603 0.30621 0.31658 0.33198 0.33564 0.34671 0.35111 0.36757 0.37280 0.37508 0.38738 0.39044 0.40180 0.40772 0.41352 0.41872 0.44336 0.45068 0.47300 0.48521 0.51167 0.54123 0.56045 0.57613 0.60406 0.61346 0.63456 0.65362 0.72195 0.74557 0.76230 0.78649 0.80747 0.81874 0.83847 0.85524 0.87148 0.88617 0.89725 0.92587 0.94039 0.94182 0.95649 0.98998 0.99701 1.00431 1.01298 1.02638 1.04050 1.06538 1.06960 1.07665 1.09533 1.09769 1.11137 1.12062 1.13241 1.13801 1.14354 1.16638 1.18747 1.23303 1.24473 1.26200 1.28287 1.33237 1.39695 1.48148 1.65783 1.71630 1.75785 1.83387 22.39342 22.40721 22.48287 22.52122 22.57014 22.60750 22.61306 22.62243 22.63585 22.64565 31.47919 41.52048 41.53894 41.55415 41.57552 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 O O O O 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 -0.293929 -0.285938 -0.281110 -0.280650 -0.352687 -0.154382 -0.105681 -0.090531 0.350500 -0.322485 -0.397352 -0.689393 -0.678139 0.241520 -0.770824 0.250616 0.253201 0.247148 0.235250 0.210204 0.271018 0.251860 0.223813 0.232033 0.222842 0.224867 0.230253 0.226948 0.317179 0.251111 0.250876 0.211860 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 O O O O N C C C C C C C C C C -0.293929 -0.285938 -0.281110 -0.280650 -0.035507 0.096234 0.147520 0.156618 0.350500 0.122969 0.125526 -0.010705 0.003928 0.241520 -0.056977 0.00000 -1.05738172e+00 9.64116620e-01 1.47757354e-01 1.55659445e+02 1.88826255e+00 1.18483544e+02 -4.58099531e+00 3.64768855e+00 1.01215910e+02 -12.4281 -9.9541 -4.2715 -0.0011 0.0002 0.0005 19.5630 34.3435 50.3301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4534 34.0006 50.3117 58.5899 71.6809 89.1825 132.0029 153.5545 160.9544 222.8236 234.4221 274.9283 281.5786 311.5793 323.3248 362.7966 426.0818 460.5138 470.2462 475.3925 539.9196 583.5201 606.5546 646.2124 652.2207 671.0338 715.8029 752.1276 759.2090 793.0681 844.8307 880.2347 888.2353 921.3183 941.9468 967.5823 976.4421 983.3492 993.2970 1019.5576 1027.0578 1041.3441 1059.9400 1080.4106 1096.7801 1122.3882 1139.0420 1165.3257 1200.9660 1215.8876 1222.5128 1248.6583 1255.8927 1259.9520 1278.7510 1294.6850 1305.3235 1317.1860 1335.4320 1367.1614 1379.8454 1385.8448 1392.6227 1449.9110 1450.5109 1452.4716 1459.3077 1466.3229 1469.0707 1472.3032 1475.4475 1487.4468 1616.8479 2985.7260 2995.7520 2996.2082 3006.2609 3013.5551 3018.0471 3041.7107 3060.4845 3083.4705 3095.5565 3097.9575 3100.7684 3101.6644 3102.4855 3110.9162 3116.6685 3548.4822 4.8010 3.6110 4.1335 3.8627 1.3696 2.3734 2.8388 2.5891 1.1854 1.2113 3.4751 2.7109 3.0828 3.2285 3.1651 3.2813 2.8519 3.1017 3.5593 3.5545 3.9399 2.9269 4.0057 5.5973 1.2201 3.2539 5.8748 3.2504 4.2350 4.1887 3.4699 3.5918 3.9028 1.5216 2.1659 4.2968 1.7802 1.3396 1.9472 3.1552 3.4174 1.6570 2.5339 3.1380 2.7095 3.0345 1.9634 1.2560 2.4917 1.2650 1.6214 1.3795 1.7394 2.5178 1.3563 1.3282 1.2987 1.2739 1.3276 1.4253 1.2893 1.2343 1.2298 1.0488 1.0483 1.0490 1.1147 1.0935 1.0666 1.0465 1.0889 1.9407 6.7360 1.0658 1.0359 1.0357 1.0356 1.0821 1.0640 1.0865 1.0881 1.1028 1.0993 1.1002 1.1013 1.1003 1.0994 1.0997 1.1006 1.0777 0.0011 0.0025 0.0062 0.0078 0.0041 0.0111 0.0291 0.0360 0.0181 0.0354 0.1125 0.1207 0.1440 0.1847 0.1949 0.2545 0.3050 0.3876 0.4637 0.4733 0.6767 0.5872 0.8683 1.3772 0.3058 0.8633 1.7735 1.0833 1.4382 1.5522 1.4592 1.6397 1.8142 0.7610 1.1323 2.3701 1.0000 0.7632 1.1319 1.9324 2.1239 1.0587 1.6773 2.1581 1.9204 2.2523 1.5009 1.0049 2.1174 1.1019 1.4277 1.2672 1.6164 2.3550 1.3067 1.3117 1.3037 1.3022 1.3949 1.5696 1.4464 1.3967 1.4053 1.2990 1.2995 1.3039 1.3987 1.3853 1.3563 1.3366 1.3967 2.5299 10.3750 5.5979 5.4773 5.4781 5.5145 5.7900 5.7104 5.9227 6.0046 6.1774 6.2067 6.2211 6.2387 6.2367 6.2347 6.2704 6.2991 7.9952 2.1387 3.2043 2.0298 7.6967 2.6533 1.6119 10.5697 2.3749 0.5679 1.0554 4.7326 1.8369 2.7653 3.2577 0.6986 4.7093 14.8191 3.1015 5.4534 26.0133 3.4034 27.6421 0.4294 0.6789 80.1585 4.6138 10.0173 24.1779 19.1672 11.8385 43.0293 6.4968 1.1689 1.9894 2.8199 65.3278 0.4907 4.4451 44.5845 23.6113 92.5801 9.7949 7.1267 52.3825 5.0000 20.1232 37.8298 1.8825 132.9669 22.3997 7.8782 4.2424 65.6268 38.2760 7.7395 12.3055 0.6331 6.7254 0.5926 0.4360 48.0558 62.8193 27.1733 1.2761 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