Gaussian 09 GINC-KIMIK2033 CBGUSER 000048589 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9188.inp" -scrdir="/scratch/" chk=000048589.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048589 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 15 15 16 16 17 17 9 10 13 9 13 22 10 13 23 7 8 9 10 11 18 19 12 20 21 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.2308 1.2307 1.2322 1.3869 1.3897 1.0162 1.3869 1.3897 1.0162 1.5392 1.5357 1.5254 1.5255 1.5027 1.0994 1.0989 1.5041 1.0994 1.0947 1.5016 1.3421 1.5018 1.342 1.0956 1.0893 1.0959 1.0964 1.0927 1.0945 1.0849 1.0851 1.0824 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 11 24 24 25 12 12 12 27 27 28 11 11 30 12 12 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 22 22 13 23 23 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 14 16 16 15 17 17 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 30 31 31 32 33 33 126.9184 116.5345 116.328 126.9192 116.5174 116.3479 109.2908 107.0257 107.0257 109.5275 109.5166 114.3111 112.1661 109.8522 111.0848 109.8983 108.8931 104.6777 112.289 110.202 112.7832 109.227 106.8055 105.2188 122.3084 122.8772 114.715 122.3047 122.8819 114.7134 117.2896 121.2674 121.4052 117.2432 121.3227 121.4008 122.4184 122.414 115.1213 111.4994 114.3803 109.0447 107.325 107.6912 106.5924 110.953 111.3182 111.4672 106.8586 106.5139 109.5144 121.6478 121.1853 117.1615 122.8319 120.7083 116.3925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 22 22 9 9 22 22 13 13 23 23 10 10 23 23 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 18 18 19 19 6 6 20 20 21 21 7 7 7 16 16 16 7 7 14 14 8 8 8 17 17 17 8 8 15 15 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 14 16 14 16 14 16 15 17 15 17 15 17 24 25 26 24 25 26 30 31 30 31 27 28 29 27 28 29 32 33 32 33 -169.2345 14.2943 5.1559 -171.3153 179.7323 2.1537 5.3319 -172.2467 169.2846 -14.2555 -5.154 171.3059 -179.7534 -2.1746 -5.3065 172.2722 64.0504 -58.4854 -173.8216 -177.4236 60.0406 -55.2956 -54.4627 -176.9985 67.6653 179.5237 57.5138 -59.7403 62.569 -59.4409 -176.695 -63.5277 174.4623 57.2082 -87.4372 89.0114 30.9348 -152.6165 154.2455 -29.3059 87.4076 -89.0293 -30.9586 152.6045 -154.2751 29.288 91.6619 -90.5431 -145.8285 31.9666 -31.7058 146.0892 91.339 -90.7337 -146.0981 31.8293 -32.7852 145.1421 -159.8326 -37.833 81.3842 22.3757 144.3752 -96.4076 0.2435 -178.8917 177.9475 -1.1877 155.6844 -85.4478 37.1525 -22.2412 96.6266 -140.7731 -2.5225 -179.4299 175.3185 -1.5889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8504 LenP2D= 28612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.34D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00168 0.00262 0.00350 0.00569 0.00683 0.00843 0.01290 0.01441 0.01587 0.01753 0.01851 0.01860 0.02809 0.02837 0.02949 0.02983 0.03290 0.03576 0.04020 0.04197 0.04843 0.05247 0.05408 0.05584 0.06834 0.07115 0.07161 0.07249 0.07315 0.08958 0.09050 0.09519 0.13012 0.13353 0.15363 0.15600 0.15838 0.15951 0.15963 0.15985 0.16001 0.16008 0.16013 0.16028 0.16159 0.16289 0.16844 0.17616 0.21824 0.22850 0.23061 0.23467 0.23660 0.24550 0.24946 0.25008 0.25273 0.25787 0.27355 0.28588 0.29638 0.29888 0.31663 0.32109 0.32489 0.33417 0.33727 0.33793 0.33910 0.34108 0.34157 0.34203 0.34343 0.34703 0.34856 0.35355 0.35372 0.35407 0.35780 0.36597 0.39118 0.44117 0.44950 0.44964 0.45193 0.46865 0.47404 0.57033 0.57694 0.85104 0.89788 0.90910 RFO step: Lambda=-1.19246331D-08. 1 2 0.00092712 0.00000050 0.00000040 0.00000015 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 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 2.37776 2.37868 2.37174 2.65608 2.65573 1.93776 2.66322 2.65587 1.93804 3.03698 2.95525 2.91436 2.89857 2.88332 2.08871 2.09518 2.90281 2.08864 2.08385 2.86932 2.57258 2.86984 2.57343 2.08473 2.08705 2.09388 2.08552 2.08868 2.09485 2.07203 2.07124 2.07045 2.07205 2.22460 2.03956 2.01860 2.22489 2.03648 2.01629 1.92535 1.79694 1.91054 1.91393 1.92067 1.99283 2.05364 1.81824 1.88033 1.91473 1.91422 1.87341 2.00487 1.85688 1.86599 1.92415 1.91916 1.88823 2.09232 2.13803 2.05060 2.08324 2.15368 2.04550 2.05642 2.09883 2.12599 2.02816 2.12704 2.12725 2.14536 2.14589 1.99188 1.94070 1.94541 1.93256 1.88158 1.88530 1.87564 1.94985 1.94183 1.92258 1.90487 1.88465 1.85686 2.12830 2.11947 2.03540 2.13229 2.11196 2.03858 -3.10311 0.10848 0.00562 -3.06597 3.14100 0.00955 0.03193 -3.09952 2.98433 -0.19763 -0.03873 3.06250 -3.09302 0.03842 -0.06879 3.06265 1.02240 -1.10123 -3.08737 3.06366 0.94003 -1.04611 -1.09352 3.06603 1.07989 -3.08967 1.05946 -0.95528 1.22626 -0.90779 -2.92254 -0.97980 -3.11385 1.15459 -1.24964 1.81998 0.79971 -2.41385 2.96421 -0.24936 1.38390 -1.71555 -0.73485 2.44888 -2.89572 0.28801 1.59672 -1.61074 -2.61330 0.46242 -0.55970 2.51602 1.86964 -1.31240 -2.31626 0.78490 -0.23578 2.86537 3.03774 -1.14541 0.94163 -0.03690 2.06314 -2.13301 0.03000 -3.10515 3.10303 -0.03211 -3.08929 -0.95555 1.09927 0.09274 2.22649 -2.00188 -0.02314 -3.13498 3.07572 -0.03612 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00005 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00006 -0.00004 0.00001 0.00002 0.00003 -0.00010 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 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0.00004 0.00001 0.00006 -0.00005 0.00002 -0.00001 0.00005 0.00002 -0.00005 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00042 0.00052 0.00007 0.00017 -0.00028 -0.00038 0.00006 -0.00003 -0.00003 0.00004 -0.00004 0.00003 -0.00003 0.00007 -0.00002 0.00007 -0.00026 -0.00015 -0.00020 -0.00030 -0.00019 -0.00024 -0.00035 -0.00024 -0.00029 -0.00050 -0.00050 -0.00044 -0.00035 -0.00035 -0.00029 -0.00035 -0.00035 -0.00029 -0.00015 -0.00025 -0.00028 -0.00039 -0.00023 -0.00033 0.00023 0.00015 0.00022 0.00015 0.00016 0.00009 -0.00094 -0.00106 -0.00101 -0.00114 -0.00100 -0.00113 -0.00024 -0.00017 -0.00024 -0.00016 -0.00032 -0.00024 -0.00081 -0.00076 -0.00071 -0.00067 -0.00062 -0.00057 0.00006 0.00019 -0.00007 0.00006 -0.00043 -0.00048 -0.00047 -0.00051 -0.00055 -0.00054 0.00004 -0.00007 0.00012 0.00001 2.37774 2.37873 2.37173 2.65608 2.65570 1.93776 2.66317 2.65586 1.93804 3.03704 2.95522 2.91444 2.89849 2.88334 2.08869 2.09518 2.90276 2.08864 2.08386 2.86929 2.57260 2.86982 2.57343 2.08473 2.08701 2.09388 2.08551 2.08870 2.09484 2.07202 2.07124 2.07044 2.07204 2.22459 2.03951 2.01865 2.22492 2.03642 2.01632 1.92526 1.79683 1.91069 1.91398 1.92071 1.99278 2.05369 1.81820 1.88035 1.91464 1.91423 1.87346 2.00489 1.85688 1.86603 1.92414 1.91918 1.88816 2.09231 2.13805 2.05058 2.08320 2.15370 2.04553 2.05661 2.09864 2.12598 2.02820 2.12705 2.12721 2.14539 2.14588 1.99187 1.94064 1.94545 1.93257 1.88163 1.88525 1.87565 1.94984 1.94188 1.92260 1.90482 1.88467 1.85683 2.12828 2.11950 2.03539 2.13230 2.11193 2.03859 -3.10269 0.10900 0.00569 -3.06580 3.14071 0.00917 0.03199 -3.09955 2.98429 -0.19759 -0.03877 3.06253 -3.09304 0.03849 -0.06882 3.06272 1.02214 -1.10139 -3.08757 3.06336 0.93984 -1.04635 -1.09386 3.06579 1.07961 -3.09018 1.05896 -0.95572 1.22591 -0.90814 -2.92283 -0.98015 -3.11420 1.15430 -1.24979 1.81973 0.79943 -2.41424 2.96398 -0.24969 1.38413 -1.71540 -0.73463 2.44903 -2.89556 0.28810 1.59579 -1.61181 -2.61432 0.46128 -0.56070 2.51489 1.86939 -1.31256 -2.31649 0.78474 -0.23610 2.86513 3.03692 -1.14616 0.94092 -0.03757 2.06253 -2.13358 0.03006 -3.10496 3.10297 -0.03205 -3.08973 -0.95602 1.09880 0.09223 2.22594 -2.00242 -0.02310 -3.13505 3.07584 -0.03610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004269 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546726e-08 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 15 15 16 16 17 17 9 10 13 9 13 22 10 13 23 7 8 9 10 11 18 19 12 20 21 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.2583 1.2587 1.2551 1.4055 1.4054 1.0254 1.4093 1.4054 1.0256 1.6071 1.5639 1.5422 1.5339 1.5258 1.1053 1.1087 1.5361 1.1053 1.1027 1.5184 1.3614 1.5187 1.3618 1.1032 1.1044 1.108 1.1036 1.1053 1.1085 1.0965 1.0961 1.0956 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 11 24 24 25 12 12 12 27 27 28 11 11 30 12 12 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 22 22 13 23 23 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 14 16 16 15 17 17 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 30 31 31 32 33 33 127.4604 116.858 115.6573 127.4768 116.6819 115.5249 110.3146 102.957 109.4658 109.66 110.0464 114.1808 117.6647 104.1773 107.735 109.7059 109.6768 107.3384 114.8705 106.3915 106.9136 110.2459 109.9599 108.1876 119.8813 122.5001 117.4905 119.3608 123.3971 117.1988 117.8241 120.254 121.8101 116.2051 121.8703 121.8825 122.9201 122.9506 114.1266 111.1939 111.4638 110.7276 107.8063 108.0199 107.466 111.7183 111.2587 110.1558 109.1409 107.9823 106.3905 121.9425 121.4368 116.6198 122.171 121.0066 116.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 22 22 9 9 22 22 13 13 23 23 10 10 23 23 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 18 18 19 19 6 6 20 20 21 21 7 7 7 16 16 16 7 7 14 14 8 8 8 17 17 17 8 8 15 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 14 16 14 16 14 16 15 17 15 17 15 17 24 25 26 24 25 26 30 31 30 31 27 28 29 27 28 29 32 33 32 -177.7953 6.2155 0.3219 -175.6672 179.9659 0.5473 1.8293 -177.5893 170.9892 -11.3235 -2.2189 175.4684 -177.2169 2.2015 -3.9416 175.4768 58.5793 -63.096 -176.8934 175.535 53.8597 -59.9377 -62.6539 175.6708 61.8734 -177.0253 60.7026 -54.7338 70.2595 -52.0126 -167.449 -56.1383 -178.4105 66.1531 -71.599 104.2774 45.8202 -138.3034 169.8365 -14.2871 79.2916 -98.294 -42.1036 140.3107 -165.9124 16.502 91.4854 -92.2888 -149.7312 26.4947 -32.0686 144.1572 107.1223 -75.1948 -132.7117 44.9712 -13.5092 164.1737 174.0495 -65.627 53.9513 -2.1141 118.2095 -122.2122 1.7187 -177.9119 177.7907 -1.8399 -177.0036 -54.7488 62.9835 5.3138 127.5686 -114.6992 -1.3257 -179.6209 176.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695745 0.000000 4.588752 4.588646 0.000000 2.294102 4.034534 2.299011 0.000000 4.034540 2.294015 2.298936 2.345695 0.000000 2.424889 2.424874 4.115570 2.453417 2.453526 0.000000 3.176531 3.176287 4.663610 3.197189 3.197464 1.539204 0.000000 2.814920 2.814867 5.495280 3.711736 3.711679 1.535670 2.507827 0.000000 1.230805 3.681120 3.596012 1.386857 2.817051 1.525406 2.463930 2.500233 0.000000 3.681149 1.230656 3.596049 2.817111 1.386949 1.525471 2.463983 2.500118 2.563182 0.000000 4.557485 3.002708 5.618702 4.512001 3.806515 2.524411 1.502715 3.017060 3.825756 2.867318 0.000000 3.178525 3.195743 5.697789 4.037425 4.043937 2.524391 3.863560 1.504060 3.000622 3.010375 4.401906 0.000000 3.588701 3.588638 1.232152 1.389711 1.389681 2.889106 3.567731 4.266122 2.483963 2.484028 4.571690 4.548957 0.000000 5.616289 3.007596 5.457668 4.978759 3.681523 3.406860 2.565584 4.162143 4.666380 3.081673 1.501629 5.353302 4.615604 0.000000 4.554126 2.892008 6.089810 4.905748 4.228573 3.403720 4.720212 2.566218 4.134179 3.214668 4.910574 1.501769 5.035180 5.557133 0.000000 5.142576 3.740559 6.879991 5.570205 4.980876 3.332812 2.480535 3.211112 4.651196 3.851819 1.342125 4.604387 5.777228 2.481242 5.094351 0.000000 2.939191 4.423168 6.047180 4.214328 4.818215 3.335645 4.668583 2.482292 3.204412 4.028687 5.462619 1.342000 4.985482 6.500971 2.481206 5.662830 0.000000 2.977332 4.140256 5.391323 3.632681 4.163420 2.174236 1.099446 2.731155 2.693729 3.431544 2.142793 4.136810 4.314843 3.422537 5.221247 2.644909 4.733450 0.000000 3.502022 3.646794 4.070362 2.938764 3.025971 2.189472 1.098923 3.474202 2.673164 2.777106 2.129606 4.696105 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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 1.13248 0.85915 0.97431 0.85399 1.28050 1.06399 1.04891 0.41841 0.28899 0.27259 1.13248 0.85913 0.97175 0.87305 1.11364 1.12995 1.15140 0.30914 0.36193 0.27966 1.13249 0.85920 0.97536 0.83966 1.09970 1.06196 1.23405 0.28878 0.30738 0.41088 1.15913 0.83105 0.83282 0.70484 1.03892 1.07004 1.04218 0.21973 0.23575 0.22897 1.15913 0.83101 0.83033 0.71663 1.02507 1.09127 1.03412 0.11761 0.31676 0.24161 1.17427 0.81381 0.73152 0.52564 0.87447 0.89883 0.85987 0.05216 -0.00559 -0.04198 1.17423 0.81400 0.72176 0.72615 0.88249 0.90697 0.90516 0.13416 0.22847 0.19941 1.17419 0.81406 0.71988 0.71717 0.91629 0.84934 0.94187 0.20255 0.10091 0.20773 1.17448 0.81386 0.79150 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2.940827 2.933372 5.519696 3.721341 3.732275 1.563850 2.602593 0.000000 1.258254 3.757981 3.655503 1.405535 2.839625 1.542212 2.464273 2.539071 0.000000 3.756364 1.258741 3.659160 2.842469 1.409316 1.533857 2.564844 2.538272 2.582452 0.000000 4.454407 3.266192 6.169880 4.798705 4.261058 2.681006 1.525787 3.175118 3.900936 3.179964 0.000000 3.590100 3.315382 5.598596 4.060835 3.991067 2.612631 4.008712 1.536100 3.182804 3.043772 4.604893 0.000000 3.633534 3.628793 1.255071 1.405352 1.405423 2.985891 3.868294 4.283169 2.520578 2.524212 5.036239 4.486846 0.000000 5.602152 3.235477 6.221158 5.390178 4.286156 3.579484 2.606952 4.303720 4.820567 3.441471 1.518379 5.547312 5.247696 0.000000 5.067139 3.263892 6.355042 5.226525 4.525223 3.634955 4.929262 2.593490 4.507363 3.536760 5.149812 1.518656 5.323253 5.835725 0.000000 4.982021 4.163871 7.387183 5.803177 5.442738 3.505912 2.504869 3.426269 4.695756 4.221901 1.361353 4.864132 6.203460 2.517512 5.332795 0.000000 3.384341 4.392066 5.538987 3.947655 4.459093 3.316108 4.774046 2.534386 3.243116 3.860045 5.647665 1.361802 4.564419 6.651269 2.519025 5.945811 0.000000 2.606347 4.198280 5.624339 3.671474 4.291271 2.162078 1.105297 2.781534 2.540063 3.469538 2.164953 4.228544 4.477228 3.478087 5.337150 2.637115 4.819171 0.000000 3.329153 3.591464 4.495443 3.151862 3.225506 2.213048 1.108721 3.542312 2.651581 2.792593 2.167141 4.810858 3.482219 2.705158 5.737256 3.338458 5.453113 1.783636 0.000000 2.559944 3.982890 6.094478 4.019230 4.554932 2.154711 2.784721 1.105263 2.659337 3.467352 3.463145 2.180883 4.868874 4.816907 3.398920 3.454549 2.770002 2.507491 3.763583 0.000000 3.919931 2.733417 6.202606 4.592175 4.158273 2.159871 2.741305 1.102725 3.462720 2.787537 2.731748 2.175331 4.966587 3.783453 2.618609 2.764629 3.412246 3.062470 3.762673 1.788422 0.000000 2.501886 5.113165 2.534931 1.025420 3.277727 3.444467 4.184376 4.532914 2.080694 3.866466 5.658222 4.789467 2.067471 6.291733 6.033555 6.617859 4.427267 4.281217 3.871409 4.663938 5.473749 0.000000 5.116658 2.493861 2.534128 3.276153 1.025568 3.435555 4.259323 4.542306 3.863062 2.082303 4.866638 4.669329 2.066198 4.602263 4.929188 6.073250 5.184347 5.199836 3.995205 5.450132 4.828839 4.106407 0.000000 6.551261 3.959056 7.287746 6.473132 5.297285 4.526824 3.543074 5.012747 5.835470 4.386587 2.175696 6.241782 6.323906 1.103189 6.361593 2.638217 7.431134 4.281503 3.740609 5.488768 4.304959 7.379928 5.530911 0.000000 5.705034 2.398857 5.692202 5.150167 3.621415 3.433502 2.945176 4.191268 4.744740 2.838899 2.180006 5.202643 4.768595 1.104417 5.316462 3.238662 6.328512 3.976970 3.018559 4.923575 3.694495 6.113741 3.765118 1.783796 0.000000 5.760960 3.913441 6.039492 5.373954 4.420753 4.005425 2.850893 5.000889 4.988591 3.880543 2.173503 6.271185 5.196028 1.108034 6.701106 3.255376 7.256022 3.663192 2.517360 5.435887 4.655176 6.184757 4.716564 1.789145 1.783833 0.000000 5.683519 4.068188 6.653933 5.713431 5.062906 4.502903 5.908272 3.544118 5.157196 4.300072 6.221625 2.182809 5.751055 6.861925 1.103607 6.433615 2.651482 6.297498 6.655220 4.264855 3.703753 6.431222 5.374327 7.404459 6.270842 7.697431 0.000000 5.372760 2.419208 5.988089 5.157710 3.973403 3.510888 4.721862 2.840769 4.588393 2.992816 4.794319 2.178342 4.993871 5.213344 1.105281 5.147425 3.288362 5.339465 5.426164 3.844580 2.661952 6.059696 4.210807 5.720065 4.547604 6.080888 1.799867 0.000000 5.599148 3.838545 7.343164 6.068197 5.403014 4.178037 5.236178 2.886249 5.175857 4.255714 5.214485 2.166881 6.254760 5.970031 1.108546 5.120032 3.207756 5.553033 6.164026 3.510625 2.590089 6.882929 5.821716 6.333606 5.566579 6.930999 1.789472 1.772572 0.000000 4.580169 4.704621 7.660979 5.818951 5.837415 3.575150 2.737971 3.202221 4.558988 4.602409 2.152901 4.632848 6.440990 3.528099 5.271761 1.096468 5.582887 2.452625 3.696103 2.899411 2.703304 6.545400 6.582722 3.732997 4.189520 4.184126 6.340883 5.315372 4.990622 0.000000 6.073973 4.710621 8.272047 6.820466 6.235435 4.486158 3.517740 4.318200 5.754200 4.999824 2.147339 5.654645 7.112765 2.756556 5.895399 1.096054 6.820377 3.714372 4.249750 4.407993 3.484704 7.663953 6.753609 2.412154 3.499659 3.550388 6.993475 5.634301 5.544562 1.865622 0.000000 2.604934 4.928755 5.408148 3.549033 4.639411 3.320724 4.636417 2.782025 2.799066 4.163242 5.715375 2.154946 4.457534 6.827830 3.529495 6.029332 1.095636 4.485694 5.239146 2.673225 3.814624 3.837707 5.485688 7.670778 6.632909 7.312198 3.746176 4.232008 4.138543 5.563039 6.995070 0.000000 4.359607 5.038545 5.987793 4.690893 5.077431 4.310055 5.820253 3.540047 4.201621 4.620595 6.650917 2.143634 5.160258 7.573901 2.751371 6.945120 1.096479 5.910083 6.463035 3.825638 4.305947 5.087061 5.671909 8.333112 7.155930 8.202171 2.418409 3.578817 3.470680 6.599743 7.769759 1.867101 0.000000 0.5285398 0.4254302 0.3476670 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8444 LenP2D= 28170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.57D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.503101850980 -800.142220890522 0.360880960458 -800.832260913025 -0.690040022503 -801.015184201753 -0.182923288728 -801.022874215649 -0.007690013897 -801.024266238549 -0.001392022900 -801.024368805498 -0.000102566949 -801.024394741374 -0.000025935876 -801.024398534586 -0.000003793212 -801.024726617135 -0.000328082549 -801.024726478138 0.000000138996 -801.024727135363 -0.000000657225 -801.024727364184 -0.000000228822 -801.024727421186 -0.000000057002 -801.024727424316 -0.000000003130 -801.024727424394 -0.000000000078 -801.024727424438 -0.000000000044 -801.024727424422 0.000000000016 -801.024727424 18 7.983606388548e+02 -4.476927681921e+03 1.573696447416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93373797e-01 4.93054515e-01 -7.75576764e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008286478 -0.016614705 -0.030158561 -0.019930208 -0.000452498 0.028984189 0.026977030 0.023255589 0.006892046 0.005708861 -0.000719584 -0.005727345 -0.002708276 0.004860949 0.007734078 -0.002201497 -0.012950786 0.004851275 -0.007437979 0.016120389 -0.015166767 -0.004647472 -0.013929077 -0.001854608 -0.016041520 0.011078919 0.019150856 0.012882525 -0.006705878 -0.025276589 0.001207466 0.007471836 0.002670277 -0.004011741 -0.002865173 0.003671095 -0.008505167 -0.009237395 -0.003212778 -0.006909512 0.006101323 -0.000026931 0.002979648 -0.010072680 0.006152822 -0.010048464 -0.004673235 -0.003632994 0.006846779 -0.014949863 -0.003566152 0.000980727 -0.007159777 -0.001562007 0.005422123 0.005486311 0.001544556 0.004028305 0.003038323 -0.005828146 -0.002827005 0.010675233 0.002343413 0.007477247 0.001785265 -0.002887931 0.003069213 0.004920521 0.006356673 -0.003741262 -0.000025321 0.002833074 0.006888573 -0.000001579 0.003684200 -0.000729568 0.008345074 -0.003653130 0.003612219 -0.005674423 0.001136103 -0.000792290 0.006016021 0.006941005 -0.004344068 0.005583971 0.002430688 -0.001331612 -0.005127312 -0.005529584 -0.006631161 -0.000096979 0.003678091 0.002488411 0.002735702 -0.007132379 0.003983201 -0.006219160 0.004161461 0.030158561 0.009263560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.046515716030 -801.046527862661 -0.000012146632 -801.046527820928 0.000000041733 -801.046527892313 -0.000000071384 -801.046527901065 -0.000000008752 -801.046527902526 -0.000000001461 -801.046527902780 -0.000000000254 -801.046527902766 0.000000000015 -801.046527902767 -0.000000000001 -801.046527903 9 7.972361263061e+02 -4.404298727265e+03 1.538036643440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781366 -18.779605 -18.778988 -14.078654 -14.078210 -10.077460 -10.047141 -10.046805 -9.969628 -9.932848 -9.928251 -9.918602 -9.912378 -9.897423 -9.893943 -9.886112 -9.885250 -1.019565 -0.992301 -0.990176 -0.904768 -0.868050 -0.783037 -0.738547 -0.715530 -0.649621 -0.635203 -0.627148 -0.618849 -0.616285 -0.614228 -0.540222 -0.536392 -0.488212 -0.477266 -0.469703 -0.454463 -0.426152 -0.418542 -0.415833 -0.413237 -0.404677 -0.398216 -0.392918 -0.387647 -0.379581 -0.371627 -0.360639 -0.355027 -0.345769 -0.334982 -0.328416 -0.325032 -0.318781 -0.310744 -0.294758 -0.274490 -0.271605 -0.270051 -0.256768 -0.231879 -0.228051 -0.217532 -0.103928 -0.071325 -0.036751 -0.024523 -0.010755 0.037778 0.060019 0.075346 0.084374 0.095061 0.106979 0.107890 0.112757 0.115472 0.123553 0.130511 0.136558 0.138202 0.144045 0.147156 0.150307 0.155545 0.159728 0.169889 0.174968 0.180932 0.184179 0.186163 0.192028 0.212699 0.217165 0.219765 0.229523 0.240676 0.248102 0.259210 0.263438 0.274184 0.278711 0.283881 0.290700 0.294705 0.307225 0.316830 0.332718 0.337105 0.343434 0.350103 0.361810 0.364429 0.373933 0.387188 0.400192 0.412091 0.416806 0.418370 0.429827 0.436909 0.448227 0.464016 0.467442 0.481512 0.490383 0.500552 0.503409 0.514566 0.536509 0.542790 0.552067 0.563889 0.574989 0.586055 0.609152 0.625091 0.641826 0.654040 0.670569 0.692203 0.711695 0.727103 0.742541 0.759162 0.786888 0.792482 0.804096 0.826575 0.845047 0.851326 0.859020 0.866761 0.889768 0.898002 0.902317 0.936309 0.948419 0.967891 0.983938 1.003171 1.014461 1.028311 1.066144 1.068380 1.094900 1.114867 1.146960 1.156580 1.172035 1.195997 1.198086 1.220517 1.224411 1.234279 1.257275 1.267776 1.281482 1.318559 1.415356 1.432908 1.478409 1.610555 1.725927 1.787489 22.300602 22.367970 22.437031 22.476009 22.489142 22.609615 22.625950 22.629642 22.663924 22.676109 22.698730 22.710516 31.428872 31.459820 41.498688 41.542492 41.573342 29.117453 29.116346 29.116556 22.042933 22.042936 15.958949 15.956222 15.955937 15.956993 15.956430 15.957525 15.957672 15.955986 15.955460 15.955699 15.955462 15.955737 2.288931 2.545397 2.590894 2.354544 2.217621 1.478151 1.471267 1.559344 1.923393 1.410887 1.421229 1.811709 1.515549 1.447968 1.534009 1.477071 1.382724 1.367710 1.525796 1.338173 1.089962 1.214708 1.636432 2.131726 1.534692 1.566924 2.027604 1.499195 1.373617 1.606265 1.106870 1.162448 1.453968 1.289506 1.230797 1.228980 1.280189 1.373497 1.416746 2.089583 2.245704 2.367880 2.253008 2.414142 1.274298 1.172662 2.204546 2.163707 1.428619 1.443290 2.251878 1.409671 1.470449 1.439449 1.336462 1.142607 1.541768 1.263890 1.322208 1.356327 1.801508 1.227663 1.744631 1.487873 1.493692 1.296851 1.667096 1.249637 1.484065 1.520208 1.167121 1.287648 1.399861 1.106422 1.339341 1.089224 1.279406 1.425210 1.302127 1.408918 1.759726 1.490476 1.466450 1.496094 1.772357 1.577241 1.921686 1.635165 1.513221 1.379411 1.522045 1.911918 1.949338 1.876071 1.631951 1.809598 2.107940 2.182159 2.185946 2.933904 2.209574 1.742656 2.664677 2.305847 2.232056 2.201011 2.749176 2.542310 2.544788 2.106629 2.282500 2.275842 2.050360 2.629687 2.609754 2.020231 2.317473 2.331505 2.125660 2.256418 2.141658 2.341186 2.202836 2.209737 2.222507 2.602774 2.547647 2.574386 2.667755 2.879115 2.767812 2.783649 2.893774 2.573340 2.876380 2.673607 2.577572 2.814300 2.789927 2.955742 3.081987 2.947106 2.974039 3.048730 2.894707 3.029072 2.689831 2.753159 2.623171 2.635947 2.689637 2.704742 2.787205 2.700959 2.853366 2.789758 2.721375 2.732457 2.820061 2.878689 2.687033 3.047030 3.788992 3.013481 3.474789 5.105572 5.225247 5.325287 57.402398 57.404285 57.400380 57.401936 57.401209 57.388958 57.401973 57.393366 57.400312 57.395129 57.389004 57.396282 80.074104 80.075843 105.846420 105.841325 105.839365 7.972361263061D+02 PT5504.200S 2017-05-12T23:14:01.000+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 33 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.193324 -0.182122 -0.209467 -0.363430 -0.363533 0.116990 -0.692783 -0.643993 0.175849 0.144665 0.578028 0.497859 0.139960 -0.833167 -0.806493 -0.735430 -0.744230 0.283408 0.242279 0.242630 0.266786 0.365756 0.362515 0.237970 0.248677 0.228124 0.223261 0.238485 0.230835 0.232079 0.232799 0.257846 0.221170 0.00000 -10.07746 -10.04714 -10.04680 -9.96963 -9.93285 -9.92825 -9.91860 -9.91238 -9.89742 -9.89394 -9.88611 -9.88525 -1.01956 -0.99230 -0.99018 -0.90477 -0.86805 -0.78304 -0.73855 -0.71553 -0.64962 -0.63520 -0.62715 -0.61885 -0.61629 -0.61423 -0.54022 -0.53639 -0.48821 -0.47727 -0.46970 -0.45446 -0.42615 -0.41854 -0.41583 -0.41324 -0.40468 -0.39822 -0.39292 -0.38765 -0.37958 -0.37163 -0.36064 -0.35503 -0.34577 -0.33498 -0.32842 -0.32503 -0.31878 -0.31074 -0.29476 -0.27449 -0.27161 -0.27005 -0.25677 -0.23188 -0.22805 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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 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 N 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 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 1.13253 0.85912 0.97511 0.86388 1.28477 1.04222 1.04693 0.43663 0.33127 0.24494 1.13252 0.85912 0.97246 0.87776 1.15991 1.09481 1.12082 0.35158 0.38642 0.27774 1.13254 0.85915 0.97850 0.85048 1.06073 1.05887 1.25388 0.25956 0.34555 0.42027 1.15918 0.83104 0.83193 0.72427 1.01714 1.09397 1.01534 0.17440 0.32904 0.19546 1.15918 0.83103 0.83223 0.72639 0.99815 1.10654 1.01968 0.09293 0.37674 0.23499 1.17438 0.81383 0.72856 0.56524 0.86097 0.88108 0.84153 0.06436 0.03305 -0.04212 1.17432 0.81402 0.72238 0.73446 0.86370 0.89530 0.89301 0.11625 0.21153 0.18483 1.17426 0.81410 0.71930 0.74818 0.90551 0.83049 0.94112 0.18909 0.08475 0.17961 1.17457 0.81387 0.79213 0.26289 0.85701 0.75480 0.85493 0.11975 0.11573 0.08589 1.17457 0.81391 0.79169 0.28092 0.80862 0.75773 0.90150 0.04374 0.13784 0.10410 1.17449 0.81405 0.76122 0.34775 0.88704 0.84643 0.80477 -0.14094 -0.04897 -0.01425 1.17450 0.81404 0.75904 0.37105 0.85100 0.81407 0.86889 -0.02348 0.03958 -0.18909 1.17446 0.81444 0.79647 0.12794 0.85890 0.80649 0.83913 0.09207 0.13594 0.20154 1.17420 0.81429 0.72220 0.75616 0.93637 0.88395 0.91163 0.25762 0.18079 0.19711 1.17421 0.81428 0.72306 0.75255 0.91912 0.93301 0.87663 0.24596 0.23758 0.16285 1.17443 0.81418 0.75016 0.63415 0.92456 0.86102 0.83281 0.18063 0.24547 0.30698 1.17440 0.81420 0.74639 0.64244 0.87037 0.83573 0.91966 0.18594 0.24042 0.29645 0.50858 0.21894 0.51227 0.26419 0.50756 0.25016 0.50987 0.23113 0.47998 0.15287 0.48041 0.15545 0.51040 0.25989 0.50645 0.22555 0.50829 0.27491 0.51082 0.26902 0.50579 0.22839 0.50728 0.26574 0.51381 0.26192 0.51294 0.25934 0.51258 0.24976 0.51324 0.26698 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217408 -0.233144 -0.219514 -0.371758 -0.377873 0.079123 -0.609803 -0.586396 0.168435 0.185363 0.568400 0.520400 0.152641 -0.834322 -0.839223 -0.724395 -0.726014 0.272478 0.223540 0.242281 0.258994 0.367144 0.364143 0.229717 0.268002 0.216798 0.220165 0.265813 0.226977 0.224268 0.227721 0.237665 0.219785 0.00000 -5.38351215e-01 2.85195468e-01 3.86145206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3684 0.7249 0.0981 1.5516 -106.2495 -101.7949 -107.0561 -4.8117 0.2462 -3.5706 -1.2160 3.2386 -2.0226 -4.8117 0.2462 -3.5706 -44.2743 11.0461 18.4861 -10.5276 -28.1544 -14.8354 17.3791 11.2210 13.6039 -8.7346 -2378.9890 -1800.4181 -1035.8225 -76.4902 -113.7963 4.0035 41.7112 20.6638 54.2508 -726.4598 -523.6419 -439.4355 22.5836 -7.5482 57.5812 0 -801.0465279 3.722E-9 1.071E-5 -0.904054,2.4078187,-1.5037647,-3.5774061,0.1830629,-2.6546305 C01 [X(C12H16N2O3)] -0.5383512 0.2851955 0.0386145 @ 0.000002933 -0.000003045 0.000012228 -0.000011412 0.000001665 0.000017112 -0.000009497 -0.000008216 -0.000003764 -0.000004324 0.000014697 0.000000912 -0.000005561 -0.000007097 -0.000007656 0.000014397 -0.000003069 0.000038282 -0.000022113 -0.000006574 -0.000030865 0.000015324 0.000015781 0.000009167 0.000006546 -0.000015320 -0.000018658 0.000019769 -0.000002663 -0.000027627 0.000020203 0.000027826 0.000014597 -0.000010137 -0.000005204 -0.000003821 0.000020313 -0.000015643 0.000006227 0.000006775 -0.000012334 0.000006932 -0.000001193 0.000002801 -0.000021057 -0.000001100 -0.000003769 -0.000007872 -0.000009299 0.000002403 0.000005752 0.000001672 -0.000008194 0.000004897 0.000003222 -0.000001374 -0.000004914 -0.000008724 -0.000003056 0.000002435 -0.000009315 -0.000001001 0.000002210 -0.000000149 -0.000007835 -0.000002023 -0.000001389 0.000000163 -0.000001853 0.000000835 0.000007773 -0.000010803 -0.000001274 0.000006416 -0.000012129 0.000003660 0.000005020 -0.000005667 -0.000006006 0.000002773 0.000009473 0.000001579 0.000007131 0.000013424 -0.000006413 0.000005867 0.000006167 -0.000000876 0.000002891 -0.000001635 -0.000000274 0.000004686 -0.000004780 -0.000001381 -0.000004237 0.000008424 -0.000006791 0.000000737 0.000006888 220.13999999999993 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000048589 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10214.inp" -scrdir="/scratch/" chk=000048589-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 000048589 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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| 0.000216 0.000055 0.108857 0.029822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.9794742598 202 472 202 63 63 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 33 33 33 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 0 220.13999999999993 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853561 0.000000 4.643692 4.636649 0.000000 2.306707 4.092282 2.338243 0.000000 4.094929 2.304382 2.338643 2.359004 0.000000 2.459041 2.462243 4.239892 2.520934 2.512970 0.000000 3.029694 3.230902 5.029473 3.388227 3.432007 1.607101 0.000000 2.940828 2.933372 5.519695 3.721341 3.732276 1.563851 2.602593 0.000000 1.258254 3.757981 3.655503 1.405535 2.839625 1.542212 2.464273 2.539072 0.000000 3.756363 1.258741 3.659160 2.842468 1.409316 1.533857 2.564844 2.538272 2.582452 0.000000 4.454407 3.266191 6.169879 4.798705 4.261058 2.681005 1.525787 3.175118 3.900936 3.179964 0.000000 3.590100 3.315382 5.598595 4.060834 3.991067 2.612631 4.008713 1.536099 3.182804 3.043773 4.604893 0.000000 3.633533 3.628793 1.255071 1.405352 1.405424 2.985891 3.868294 4.283169 2.520578 2.524212 5.036238 4.486846 0.000000 5.602152 3.235478 6.221158 5.390178 4.286156 3.579484 2.606952 4.303721 4.820567 3.441470 1.518379 5.547312 5.247696 0.000000 5.067139 3.263892 6.355041 5.226524 4.525223 3.634956 4.929262 2.593489 4.507363 3.536761 5.149812 1.518657 5.323253 5.835726 0.000000 4.982020 4.163870 7.387182 5.803176 5.442737 3.505911 2.504869 3.426269 4.695755 4.221900 1.361353 4.864132 6.203459 2.517512 5.332795 0.000000 3.384340 4.392065 5.538987 3.947655 4.459093 3.316109 4.774046 2.534385 3.243116 3.860046 5.647664 1.361802 4.564419 6.651269 2.519025 5.945811 0.000000 2.606347 4.198281 5.624339 3.671474 4.291272 2.162078 1.105297 2.781535 2.540063 3.469538 2.164953 4.228544 4.477228 3.478088 5.337151 2.637114 4.819172 0.000000 3.329153 3.591464 4.495443 3.151862 3.225506 2.213047 1.108720 3.542312 2.651581 2.792593 2.167141 4.810858 3.482219 2.705157 5.737255 3.338457 5.453113 1.783635 0.000000 2.559944 3.982890 6.094478 4.019229 4.554932 2.154711 2.784722 1.105263 2.659337 3.467352 3.463145 2.180882 4.868873 4.816908 3.398920 3.454549 2.770001 2.507492 3.763583 0.000000 3.919932 2.733417 6.202605 4.592174 4.158273 2.159871 2.741306 1.102725 3.462720 2.787537 2.731748 2.175331 4.966587 3.783453 2.618609 2.764629 3.412246 3.062471 3.762673 1.788422 0.000000 2.501885 5.113165 2.534931 1.025420 3.277727 3.444467 4.184377 4.532915 2.080694 3.866466 5.658222 4.789467 2.067471 6.291733 6.033555 6.617859 4.427267 4.281217 3.871410 4.663938 5.473749 0.000000 5.116657 2.493861 2.534128 3.276152 1.025567 3.435554 4.259322 4.542306 3.863062 2.082303 4.866637 4.669328 2.066198 4.602262 4.929188 6.073249 5.184347 5.199836 3.995205 5.450131 4.828838 4.106407 0.000000 6.551260 3.959056 7.287745 6.473131 5.297285 4.526823 3.543073 5.012747 5.835469 4.386586 2.175696 6.241783 6.323905 1.103189 6.361593 2.638216 7.431133 4.281503 3.740608 5.488769 4.304959 7.379928 5.530910 0.000000 5.705034 2.398858 5.692201 5.150167 3.621415 3.433502 2.945176 4.191268 4.744740 2.838899 2.180007 5.202643 4.768594 1.104417 5.316463 3.238662 6.328512 3.976970 3.018559 4.923575 3.694496 6.113741 3.765118 1.783796 0.000000 5.760960 3.913441 6.039491 5.373954 4.420753 4.005424 2.850892 5.000889 4.988590 3.880542 2.173503 6.271185 5.196027 1.108034 6.701106 3.255375 7.256021 3.663191 2.517359 5.435887 4.655176 6.184757 4.716563 1.789145 1.783833 0.000000 5.683519 4.068188 6.653932 5.713431 5.062907 4.502903 5.908273 3.544118 5.157196 4.300073 6.221624 2.182809 5.751056 6.861926 1.103608 6.433615 2.651482 6.297498 6.655220 4.264855 3.703753 6.431222 5.374327 7.404459 6.270843 7.697431 0.000000 5.372760 2.419208 5.988089 5.157709 3.973403 3.510889 4.721863 2.840769 4.588393 2.992817 4.794319 2.178342 4.993871 5.213344 1.105281 5.147425 3.288362 5.339465 5.426164 3.844580 2.661951 6.059696 4.210807 5.720066 4.547605 6.080888 1.799867 0.000000 5.599148 3.838545 7.343163 6.068196 5.403014 4.178037 5.236178 2.886249 5.175857 4.255714 5.214484 2.166881 6.254760 5.970031 1.108546 5.120032 3.207756 5.553033 6.164025 3.510624 2.590088 6.882929 5.821716 6.333606 5.566580 6.930999 1.789472 1.772572 0.000000 4.580169 4.704621 7.660978 5.818950 5.837414 3.575149 2.737971 3.202220 4.558988 4.602408 2.152901 4.632848 6.440989 3.528099 5.271761 1.096468 5.582886 2.452625 3.696102 2.899411 2.703304 6.545400 6.582721 3.732997 4.189519 4.184126 6.340882 5.315371 4.990622 0.000000 6.073974 4.710621 8.272047 6.820465 6.235435 4.486157 3.517740 4.318200 5.754200 4.999824 2.147339 5.654646 7.112765 2.756556 5.895399 1.096055 6.820378 3.714372 4.249750 4.407994 3.484704 7.663954 6.753609 2.412153 3.499659 3.550387 6.993475 5.634301 5.544563 1.865622 0.000000 2.604933 4.928755 5.408147 3.549032 4.639411 3.320724 4.636417 2.782025 2.799066 4.163242 5.715375 2.154945 4.457534 6.827830 3.529495 6.029332 1.095636 4.485694 5.239145 2.673225 3.814624 3.837706 5.485688 7.670778 6.632908 7.312197 3.746176 4.232008 4.138542 5.563039 6.995070 0.000000 4.359608 5.038544 5.987793 4.690893 5.077431 4.310055 5.820253 3.540047 4.201621 4.620595 6.650917 2.143633 5.160258 7.573901 2.751371 6.945120 1.096479 5.910084 6.463035 3.825637 4.305946 5.087061 5.671909 8.333112 7.155930 8.202171 2.418408 3.578817 3.470680 6.599743 7.769759 1.867102 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,14,17,15,7,8,11,12,9,10,13,6,4,5,1,2,3/E:(1,3)(2,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s11;s12;s7;s7;s8;s8;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5285398 0.4254302 0.3476670 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= 9045 NPrTT= 46158 LenC2= 8444 LenP2D= 28170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.57D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.537868191520 -800.064987709072 0.472880482448 -800.755178202169 -0.690190493097 -801.039825990050 -0.284647787881 -801.043301467979 -0.003475477929 -801.046164163507 -0.002862695528 -801.046423548158 -0.000259384651 -801.046483272388 -0.000059724230 -801.046492961407 -0.000009689019 -801.046495221794 -0.000002260387 -801.046543968624 -0.000048746830 -801.046544388115 -0.000000419492 -801.046544333665 0.000000054450 -801.046544427515 -0.000000093849 -801.046544441193 -0.000000013678 -801.046544441502 -0.000000000309 -801.046544441572 -0.000000000070 -801.046544441603 -0.000000000030 -801.046544442 18 7.972362037373e+02 -4.404299505417e+03 1.538037282978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389111. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.12D+02 6.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.17D+02 2.05D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 4.59D-01 9.80D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.46D-04 2.92D-03. 65 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 6.91D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.16D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.60D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.746 -14.634 138.321 3.458 11.106 133.838 330.725 -59.206 233.265 15.673 39.257 268.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447.800S 2017-05-12T23:24:33.000+02:00 -18.78136 -18.77960 -18.77898 -14.07865 -14.07822 -10.07746 -10.04713 -10.04680 -9.96963 -9.93285 -9.92825 -9.91857 -9.91237 -9.89742 -9.89395 -9.88608 -9.88524 -1.01956 -0.99230 -0.99017 -0.90477 -0.86805 -0.78304 -0.73854 -0.71552 -0.64962 -0.63520 -0.62715 -0.61884 -0.61629 -0.61422 -0.54022 -0.53639 -0.48821 -0.47726 -0.46970 -0.45446 -0.42615 -0.41854 -0.41583 -0.41323 -0.40467 -0.39821 -0.39291 -0.38764 -0.37957 -0.37162 -0.36064 -0.35502 -0.34577 -0.33498 -0.32842 -0.32503 -0.31877 -0.31074 -0.29475 -0.27449 -0.27160 -0.27005 -0.25676 -0.23187 -0.22804 -0.21751 -0.10392 -0.07132 -0.03675 -0.02451 -0.01075 0.03777 0.06003 0.07537 0.08439 0.09507 0.10700 0.10790 0.11277 0.11549 0.12356 0.13053 0.13660 0.13822 0.14407 0.14716 0.15031 0.15558 0.15974 0.16990 0.17499 0.18095 0.18422 0.18617 0.19207 0.21280 0.21717 0.21978 0.22956 0.24072 0.24818 0.25923 0.26345 0.27420 0.27875 0.28387 0.29070 0.29476 0.30724 0.31687 0.33274 0.33711 0.34344 0.35014 0.36183 0.36450 0.37394 0.38721 0.40018 0.41210 0.41684 0.41841 0.42986 0.43693 0.44824 0.46403 0.46747 0.48151 0.49039 0.50054 0.50339 0.51457 0.53652 0.54281 0.55208 0.56390 0.57499 0.58609 0.60916 0.62514 0.64188 0.65409 0.67057 0.69222 0.71171 0.72706 0.74254 0.75917 0.78691 0.79247 0.80410 0.82662 0.84506 0.85133 0.85904 0.86679 0.88979 0.89801 0.90235 0.93635 0.94842 0.96796 0.98397 1.00316 1.01449 1.02833 1.06614 1.06842 1.09491 1.11487 1.14697 1.15661 1.17205 1.19605 1.19812 1.22057 1.22443 1.23430 1.25730 1.26780 1.28150 1.31864 1.41544 1.43293 1.47845 1.61057 1.72597 1.78752 22.30061 22.36798 22.43705 22.47602 22.48915 22.60961 22.62596 22.62965 22.66392 22.67612 22.69874 22.71054 31.42887 31.45982 41.49870 41.54250 41.57335 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217474 -0.233371 -0.219535 -0.371987 -0.378200 0.078479 -0.609780 -0.586216 0.168915 0.186261 0.568337 0.520426 0.152777 -0.834399 -0.839272 -0.724349 -0.726052 0.272515 0.223539 0.242261 0.258956 0.367148 0.364157 0.229728 0.267998 0.216838 0.220167 0.265800 0.226977 0.224255 0.227712 0.237599 0.219792 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 N N C C C C C C C C C C C C -0.217474 -0.233371 -0.219535 -0.004839 -0.014043 0.078479 -0.113727 -0.084999 0.168915 0.186261 0.568337 0.520426 0.152777 -0.119836 -0.126329 -0.272382 -0.268661 0.00000 -5.73772956e-01 -1.94021988e-01 -7.64465041e-02 1.77745550e+02 -1.46337299e+01 1.38320771e+02 3.45826481e+00 1.11062002e+01 1.33838056e+02 -3.0335 -0.0008 -0.0007 -0.0005 9.1838 11.4533 23.6449 33.0808 42.8823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3229 33.0506 42.6540 86.0457 110.6041 126.6664 142.3483 150.4783 162.4693 181.6562 196.3299 201.4581 205.7494 245.6706 306.2428 355.6349 359.8806 382.2069 386.1744 411.5221 435.6641 449.2936 483.7687 520.0495 545.7839 592.6797 628.0169 649.9922 664.3599 687.7426 696.1524 739.9864 757.9339 774.5793 789.6605 812.2198 836.8499 863.3254 904.6545 944.0751 949.2615 949.9964 975.1381 987.9914 994.8858 997.9348 1015.2863 1047.5572 1055.8381 1072.9447 1085.4620 1186.6503 1208.8455 1255.1421 1277.2253 1297.5597 1308.7650 1322.7187 1335.8537 1366.7551 1376.8031 1378.1372 1395.5286 1396.9459 1427.4644 1428.6076 1458.3371 1459.0164 1462.2897 1474.5076 1483.0780 1484.9661 1611.9909 1646.1737 1659.6789 1662.8143 1679.2401 2968.0094 2973.4009 2980.8623 3017.6587 3048.5122 3055.5023 3059.8332 3085.8504 3091.0652 3091.7146 3092.7783 3093.4924 3194.5437 3196.6313 3517.4342 3520.0191 4.9950 4.0494 3.3239 3.2744 3.4015 4.3168 3.2838 5.7716 3.9046 1.6152 2.9608 1.7142 1.7871 4.2239 4.3073 6.6320 3.7398 4.5048 1.9991 2.8432 2.2410 2.6300 8.7905 3.5627 2.9500 5.7056 4.4864 2.6695 1.7032 1.7898 2.0886 1.8039 1.7408 2.4596 1.6960 2.9496 3.3347 2.5342 1.8741 2.1159 1.6039 1.3787 1.6547 2.1110 3.3964 1.6270 1.5306 1.5959 1.5310 1.9221 2.8841 3.1376 1.3711 2.0075 1.5969 2.8502 2.2463 1.6096 1.7832 8.1365 1.5909 1.9799 1.2167 1.2232 1.1894 1.1919 1.0513 1.0681 1.0907 1.0768 1.0627 1.0670 6.6633 7.8660 4.7592 4.9177 5.4956 1.0388 1.0407 1.0602 1.0601 1.0932 1.1001 1.0940 1.1019 1.0957 1.0765 1.0883 1.0638 1.1143 1.1142 1.0761 1.0777 0.0015 0.0026 0.0036 0.0143 0.0245 0.0408 0.0392 0.0770 0.0607 0.0314 0.0672 0.0410 0.0446 0.1502 0.2380 0.4942 0.2854 0.3877 0.1757 0.2837 0.2506 0.3128 1.2121 0.5677 0.5177 1.1808 1.0425 0.6645 0.4429 0.4988 0.5964 0.5820 0.5892 0.8695 0.6231 1.1465 1.3759 1.1129 0.9037 1.1111 0.8515 0.7331 0.9270 1.2141 1.9807 0.9546 0.9296 1.0319 1.0056 1.3037 2.0021 2.6031 1.1805 1.8633 1.5348 2.8274 2.2670 1.6592 1.8748 8.9550 1.7768 2.2155 1.3961 1.4064 1.4279 1.4332 1.3173 1.3396 1.3742 1.3793 1.3771 1.3863 10.2016 12.5590 7.7237 8.0112 9.1304 5.3913 5.4211 5.5502 5.6878 5.9861 6.0514 6.0345 6.1822 6.1682 6.0628 6.1333 5.9979 6.7000 6.7079 7.8446 7.8678 0.6199 0.2529 0.0715 0.4036 0.1312 0.1732 0.9098 1.1554 12.7595 1.1914 0.5851 1.3927 1.3138 2.3874 2.0901 20.7581 9.8394 6.2330 0.5251 2.8319 5.1550 10.1780 14.2085 35.5666 5.6561 0.2148 3.8151 5.4548 16.4355 12.8041 2.7823 15.2296 3.1561 3.4340 195.3072 14.2117 0.6572 5.4167 3.6603 59.5606 29.1189 59.5356 3.1871 7.9475 2.5278 3.8489 5.1259 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