Gaussian 09 GINC-KIMIK2072 CBGUSER 000186377 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18195.inp" -scrdir="/scratch/" chk=000186377.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 000186377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 4 3 6 14 5 15 16 7 8 17 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 29 13 30 31 1.4501 1.4519 1.54 1.5276 1.1113 1.5027 1.1152 1.1064 1.5272 1.5258 1.1123 1.4051 1.4019 1.0975 1.0942 1.0956 1.0942 1.095 1.098 1.0933 1.0976 1.0976 1.3948 1.0934 1.3989 1.0872 1.4002 1.0883 1.3973 1.0884 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 5 5 15 1 1 1 7 7 8 3 3 9 2 2 2 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 3 6 14 6 14 14 5 15 16 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 116.6008 102.8194 109.4696 109.1446 112.2948 111.59 111.1595 112.1112 108.2733 110.119 109.2328 111.3546 105.4846 110.0671 102.6714 108.5621 112.8505 110.997 111.314 119.62 120.7645 119.6133 110.9516 111.8501 111.4299 107.9781 106.7895 107.616 111.619 111.8876 110.8879 107.7849 107.6283 106.798 111.702 110.6573 111.0844 108.5254 108.2168 106.4652 120.169 118.8615 120.9684 119.9718 120.3 119.7282 120.1492 119.9521 119.8986 120.3007 119.7365 119.9628 119.7959 120.0577 120.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 2 2 15 15 16 16 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 3 3 10 10 3 3 9 9 5 5 27 27 5 5 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 14 7 8 17 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 -164.1898 76.265 -45.6052 72.9467 -166.6636 -48.7268 86.2481 -34.3222 -149.1814 -156.1875 83.2422 -31.617 -30.6086 -151.179 93.9618 53.7632 174.4019 -65.0898 -59.7712 60.8674 -178.6243 174.4154 -64.946 55.5623 -61.3827 119.1613 58.63 -120.8261 174.7345 -4.7216 168.7436 -70.3726 48.7494 54.7045 175.5883 -65.2897 -71.0435 49.8402 168.9623 178.4655 57.434 -60.6004 -63.0851 175.8834 57.8489 62.4919 -58.5396 -176.574 -179.341 1.0339 0.1213 -179.5037 179.3013 -0.621 -0.1548 179.923 -0.0037 179.8699 179.6133 -0.5131 0.0713 -179.9043 179.994 0.0184 -0.0805 179.8711 -179.9542 -0.0026 0.0468 -179.9048 -179.9777 0.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6191 LenP2D= 20866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.53D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00269 0.00345 0.00432 0.00477 0.01122 0.01294 0.01573 0.02075 0.02090 0.02101 0.02104 0.02114 0.02118 0.02130 0.02214 0.04267 0.04444 0.04841 0.04988 0.05152 0.05419 0.05477 0.05556 0.05603 0.05653 0.05714 0.05724 0.07488 0.07921 0.09473 0.12899 0.15654 0.15738 0.15831 0.15981 0.16000 0.16000 0.16000 0.16002 0.16003 0.16015 0.16052 0.16060 0.16071 0.16264 0.16954 0.18500 0.19769 0.19908 0.21943 0.22010 0.22520 0.23598 0.24907 0.28329 0.29189 0.29805 0.30073 0.30802 0.32129 0.32477 0.32531 0.32699 0.33141 0.33883 0.33955 0.33985 0.34007 0.34247 0.34277 0.34354 0.34387 0.34641 0.34853 0.35008 0.35078 0.35135 0.35228 0.38481 0.41065 0.41681 0.42235 0.45179 0.45822 0.45977 0.48072 RFO step: Lambda=-2.53172952D-08. 1 2 3 0.00267404 0.00000304 0.00000000 0.00000185 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79460 2.80382 2.92954 2.91309 2.10101 2.87369 2.09191 2.09168 2.91384 2.89919 2.10401 2.68283 2.68192 2.08778 2.09059 2.08845 2.09062 2.08799 2.08678 2.08854 2.08520 2.08790 2.66977 2.06920 2.67279 2.07462 2.67394 2.07184 2.67156 2.07167 2.07129 2.01402 1.85415 1.92461 1.91479 1.95228 1.90087 1.91601 1.98789 1.86350 1.88421 1.93128 1.91952 1.87296 1.93733 1.83965 1.90264 1.96379 1.91074 1.90784 2.10851 2.10785 2.06672 1.92370 1.93564 1.93963 1.89532 1.88579 1.88219 1.92839 1.95112 1.91985 1.88249 1.89837 1.88209 1.93245 1.92983 1.91820 1.90061 1.89318 1.88860 2.10795 2.07388 2.10127 2.11170 2.08388 2.08759 2.09956 2.09110 2.09252 2.09524 2.09296 2.09496 2.08519 2.09973 2.09825 -2.69814 1.46632 -0.64608 1.36152 -2.79079 -0.74453 1.23450 -0.90254 -2.91163 -2.94778 1.19836 -0.81072 -0.82680 -2.96384 1.31026 1.09113 -3.09255 -0.99903 -0.96814 1.13136 -3.05830 -3.08038 -0.98088 1.11265 -1.37328 1.75234 0.72609 -2.43148 2.79236 -0.36522 3.13959 -1.04695 1.04345 1.08273 -3.10380 -1.01340 -1.04235 1.05430 -3.13848 -3.13441 1.04067 -1.04320 -1.02070 -3.12880 1.07052 1.10603 -1.00207 -3.08594 3.12428 -0.00396 -0.00170 -3.12994 -3.12223 0.02591 0.00376 -3.13129 -0.00086 3.13806 3.12717 -0.01710 -0.00327 -3.13756 3.13177 -0.00252 0.00140 3.13806 -3.13751 -0.00085 0.00064 -3.13603 3.13492 -0.00175 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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-0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00104 0.00107 0.00106 0.00130 0.00126 0.00128 -0.00088 -0.00091 -0.00101 -0.00096 -0.00100 -0.00109 -0.00096 -0.00099 -0.00109 0.00004 0.00004 0.00002 0.00006 0.00006 0.00004 0.00008 0.00008 0.00007 -0.00175 -0.00188 -0.00174 -0.00187 -0.00161 -0.00173 0.00114 0.00112 0.00107 0.00114 0.00112 0.00107 0.00111 0.00109 0.00104 -0.00004 -0.00002 -0.00003 -0.00014 -0.00012 -0.00013 -0.00006 -0.00004 -0.00006 -0.00005 0.00006 0.00007 0.00018 0.00009 0.00014 -0.00003 0.00001 -0.00006 -0.00002 -0.00017 -0.00013 -0.00003 0.00002 -0.00007 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00008 0.00005 0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00005 -0.00014 0.00009 -0.00002 0.00003 -0.00007 0.00002 0.00009 -0.00003 0.00000 0.00000 -0.00006 0.00009 -0.00005 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00002 0.00000 -0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00027 -0.00025 -0.00025 -0.00016 -0.00014 -0.00037 -0.00030 -0.00035 -0.00027 -0.00019 -0.00025 -0.00018 -0.00011 -0.00017 -0.00023 -0.00026 -0.00026 -0.00030 -0.00033 -0.00033 -0.00035 -0.00038 -0.00039 -0.00063 -0.00064 -0.00068 -0.00069 -0.00070 -0.00071 0.00037 0.00038 0.00035 0.00026 0.00027 0.00025 0.00025 0.00026 0.00023 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00013 -0.00022 -0.00012 -0.00021 0.00013 0.00009 0.00012 0.00008 0.00007 -0.00002 0.00015 0.00007 -0.00006 -0.00007 -0.00002 -0.00003 0.00000 -0.00004 0.00008 0.00004 0.00000 0.00004 0.00001 0.00006 0.00013 0.00011 0.00001 -0.00008 -0.00001 -0.00003 -0.00004 0.00002 -0.00005 0.00003 -0.00002 -0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00019 0.00000 -0.00004 -0.00007 0.00010 -0.00005 0.00005 -0.00022 0.00006 0.00006 0.00005 -0.00001 0.00008 -0.00017 0.00015 -0.00005 0.00004 0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00005 -0.00001 0.00006 0.00001 0.00003 -0.00004 0.00007 -0.00011 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 0.00080 0.00081 0.00105 0.00110 0.00114 -0.00125 -0.00121 -0.00136 -0.00123 -0.00120 -0.00134 -0.00114 -0.00110 -0.00125 -0.00019 -0.00022 -0.00024 -0.00024 -0.00026 -0.00028 -0.00027 -0.00030 -0.00032 -0.00239 -0.00252 -0.00243 -0.00256 -0.00231 -0.00244 0.00151 0.00150 0.00142 0.00140 0.00140 0.00132 0.00136 0.00135 0.00128 -0.00004 -0.00002 -0.00005 -0.00012 -0.00010 -0.00013 -0.00005 -0.00003 -0.00006 -0.00019 -0.00016 -0.00005 -0.00003 0.00022 0.00022 0.00009 0.00009 0.00001 -0.00003 -0.00002 -0.00006 -0.00008 -0.00006 -0.00008 -0.00006 0.00000 -0.00003 0.00004 0.00002 0.00004 0.00006 0.00001 0.00004 2.79473 2.80393 2.92955 2.91301 2.10100 2.87366 2.09187 2.09170 2.91379 2.89921 2.10398 2.68276 2.68192 2.08775 2.09060 2.08843 2.09062 2.08797 2.08675 2.08855 2.08518 2.08787 2.66976 2.06919 2.67276 2.07462 2.67390 2.07183 2.67154 2.07166 2.07128 2.01382 1.85415 1.92457 1.91472 1.95239 1.90082 1.91606 1.98767 1.86356 1.88428 1.93132 1.91951 1.87304 1.93717 1.83980 1.90259 1.96382 1.91078 1.90783 2.10856 2.10780 2.06671 1.92365 1.93563 1.93968 1.89533 1.88583 1.88215 1.92845 1.95101 1.91984 1.88250 1.89840 1.88209 1.93246 1.92980 1.91823 1.90061 1.89316 1.88862 2.10797 2.07390 2.10124 2.11170 2.08389 2.08759 2.09956 2.09110 2.09252 2.09524 2.09297 2.09496 2.08519 2.09973 2.09825 -2.69724 1.46711 -0.64527 1.36257 -2.78970 -0.74338 1.23325 -0.90375 -2.91299 -2.94902 1.19717 -0.81207 -0.82794 -2.96494 1.30901 1.09094 -3.09277 -0.99927 -0.96838 1.13110 -3.05858 -3.08065 -0.98118 1.11233 -1.37566 1.74981 0.72366 -2.43404 2.79005 -0.36766 3.14109 -1.04545 1.04488 1.08413 -3.10241 -1.01208 -1.04099 1.05566 -3.13721 -3.13445 1.04066 -1.04324 -1.02082 -3.12890 1.07038 1.10598 -1.00211 -3.08601 3.12410 -0.00411 -0.00175 -3.12996 -3.12201 0.02614 0.00385 -3.13119 -0.00085 3.13802 3.12715 -0.01716 -0.00335 -3.13761 3.13168 -0.00258 0.00140 3.13804 -3.13747 -0.00083 0.00067 -3.13597 3.13493 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.008463 0.002674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100319e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 4 3 6 14 5 15 16 7 8 17 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 29 13 30 31 1.4788 1.4837 1.5502 1.5415 1.1118 1.5207 1.107 1.1069 1.5419 1.5342 1.1134 1.4197 1.4192 1.1048 1.1063 1.1052 1.1063 1.1049 1.1043 1.1052 1.1034 1.1049 1.4128 1.095 1.4144 1.0978 1.415 1.0964 1.4137 1.0963 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 6 2 2 2 5 5 15 1 1 1 7 7 8 3 3 9 2 2 2 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 3 6 14 6 14 14 5 15 16 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 115.3946 106.2347 110.2721 109.7096 111.8577 108.912 109.7792 113.8979 106.7706 107.9574 110.654 109.9803 107.3126 111.001 105.4041 109.0135 112.5166 109.4773 109.3111 120.8087 120.7709 118.4143 110.2198 110.9039 111.1324 108.5939 108.0479 107.8415 110.4884 111.7909 109.9991 107.8586 108.7684 107.836 110.7215 110.571 109.9049 108.897 108.4711 108.2086 120.7769 118.8248 120.3938 120.9914 119.3973 119.6103 120.2962 119.8111 119.8925 120.0485 119.918 120.0322 119.4724 120.306 120.221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 2 2 2 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 2 2 15 15 16 16 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 3 3 10 10 3 3 9 9 5 5 27 27 5 5 28 28 9 9 29 29 10 10 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 14 7 8 17 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 -154.5921 84.0139 -37.0177 78.0091 -159.9007 -42.6582 70.7315 -51.7119 -166.824 -168.8956 68.661 -46.451 -47.372 -169.8154 75.0725 62.5173 -177.19 -57.24 -55.4705 64.8222 -175.2277 -176.4927 -56.2 63.75 -78.683 100.4014 41.6019 -139.3137 159.9903 -20.9253 179.885 -59.9857 59.7855 62.0358 -177.8349 -58.0637 -59.7223 60.407 -179.8218 -179.5883 59.6263 -59.7707 -58.4816 -179.267 61.3361 63.3709 -57.4145 -176.8115 179.0083 -0.2266 -0.0973 -179.3322 -178.8905 1.4846 0.2154 -179.4095 -0.0491 179.7973 179.1738 -0.9798 -0.1871 -179.7687 179.4369 -0.1446 0.0802 179.7979 -179.7661 -0.0485 0.0366 -179.6814 179.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450124 0.000000 2.337792 1.539952 0.000000 1.451927 2.469108 3.695196 0.000000 3.093844 2.524221 1.502715 4.272513 0.000000 2.431703 1.527618 2.547545 3.111424 3.840095 0.000000 2.441708 3.088679 4.216309 1.527163 4.301031 4.045785 0.000000 2.325535 3.686123 4.626504 1.525811 5.197641 4.233388 2.543632 0.000000 3.066419 3.093389 2.513922 3.994629 1.405142 4.590837 3.761038 4.695625 0.000000 4.428157 3.605324 2.525596 5.556495 1.401901 4.718295 5.435723 6.572212 2.426221 0.000000 4.381085 4.394252 3.798278 5.119548 2.426910 5.898128 4.562695 5.760613 1.394825 2.798886 0.000000 5.421557 4.769659 3.807688 6.411886 2.425199 6.000234 6.016179 7.368903 2.795102 1.398875 2.420222 0.000000 5.406568 5.093161 4.306846 6.231675 2.804239 6.504123 5.646240 7.025667 2.422379 2.425233 1.400198 1.397315 0.000000 2.096424 1.111344 2.205904 2.637317 2.617720 2.189596 2.696887 4.065483 3.067983 3.499848 4.160705 4.489563 4.766523 0.000000 2.353211 2.166092 1.115162 3.804969 2.146104 2.977167 4.570104 4.384043 2.799746 3.248537 4.114695 4.433155 4.782534 3.064299 0.000000 3.260264 2.183483 1.106372 4.568201 2.166337 2.612743 5.138647 5.553355 3.438163 2.630057 4.590940 4.025067 4.827148 2.778804 1.768172 0.000000 2.091316 2.649158 4.089329 1.112332 4.885656 2.735595 2.187892 2.190703 4.852375 6.077423 6.015717 7.040945 7.018379 2.793852 4.293686 4.765140 0.000000 2.653170 2.176471 2.807404 3.459323 4.264422 1.097467 4.660228 4.237004 4.994619 5.212181 6.366304 6.540677 7.035873 3.102735 2.832598 2.818450 3.134334 0.000000 3.392970 2.185215 2.828144 4.112968 4.043807 1.094219 4.857723 5.310047 5.035305 4.618290 6.260303 5.933601 6.646015 2.582852 3.447488 2.477780 3.702313 1.772866 0.000000 2.747508 2.181024 3.505179 2.882637 4.665538 1.095576 3.809940 4.035218 5.235541 5.578716 6.501557 6.782928 7.185166 2.518585 3.921517 3.675869 2.150925 1.760494 1.767258 0.000000 3.393179 4.117399 5.300904 2.181965 5.375244 4.908393 1.094244 2.779148 4.742275 6.484327 5.406012 6.981955 6.511072 3.704022 5.611335 6.211980 2.617372 5.494762 5.734253 4.488036 0.000000 2.807788 2.910974 4.092988 2.185904 4.112879 3.819948 1.095043 3.499819 3.808574 5.053780 4.549770 5.632111 5.416998 2.167464 4.696108 4.877934 2.489415 4.643852 4.433814 3.573529 1.768752 0.000000 2.628381 3.360317 4.128408 2.175658 3.893455 4.595504 1.097983 2.851197 3.047413 5.025758 3.676780 5.427280 4.861296 3.009166 4.411342 5.148777 3.096991 5.147085 5.379974 4.582817 1.769361 1.760577 0.000000 3.312365 4.579293 5.643617 2.181110 6.165317 5.014662 2.843319 1.093338 5.591299 7.515011 6.550213 8.251146 7.833765 4.811940 5.463235 6.555742 2.565705 5.071260 6.077017 4.615625 2.640257 3.823669 3.278783 0.000000 2.544561 3.847796 4.679481 2.171242 5.494203 4.108472 3.492654 1.097554 5.176802 6.876844 6.356630 7.802392 7.582957 4.472741 4.252902 5.496294 2.527372 3.835584 5.200454 3.969534 3.808566 4.335809 3.822619 1.778357 0.000000 2.577783 4.010476 4.652669 2.176637 4.980988 4.840179 2.795373 1.097593 4.244524 6.363309 5.182014 7.020618 6.521629 4.380991 4.304545 5.674105 3.105928 4.828667 5.885452 4.832401 3.090257 3.822245 2.662823 1.774936 1.758470 0.000000 2.398202 2.924170 2.698352 3.206696 2.157148 4.395103 3.117195 3.690937 1.093438 3.410402 2.170421 3.888416 3.419767 3.058363 2.718336 3.773294 4.181854 4.695188 5.055310 4.919435 4.052102 3.456583 2.373288 4.588083 4.199718 3.164368 0.000000 4.905067 3.850369 2.741868 6.081621 2.164552 4.657392 6.100791 7.169134 3.414914 1.087202 3.886067 2.155739 3.407387 3.814476 3.514383 2.383318 6.444647 5.126604 4.321619 5.576334 7.163486 5.629642 5.838609 8.128337 7.368259 7.077782 4.310270 0.000000 4.824127 5.099265 4.668092 5.351545 3.412967 6.625694 4.654806 5.791007 2.155376 3.887164 1.088278 3.406213 2.159638 4.849735 4.862540 5.551271 6.335950 7.068708 7.097754 7.130894 5.337136 4.802264 3.632410 6.471046 6.478639 5.078455 2.500841 4.974341 0.000000 6.434408 5.666191 4.680427 7.425145 3.409979 6.785069 7.000529 8.431165 3.883460 2.156782 3.407182 1.088358 2.157795 5.344580 5.336275 4.704128 7.995934 7.344774 6.577670 7.581026 7.949889 6.530814 6.444911 9.308289 8.852726 8.105091 4.976761 2.477842 4.305866 0.000000 6.409830 6.145103 5.393985 7.144909 3.891396 7.564666 6.427195 7.890282 3.406979 3.410436 2.160407 2.158756 1.087159 5.754186 5.846435 5.894569 7.958684 8.116552 7.693639 8.212382 7.202214 6.197265 5.581706 8.640570 8.504238 7.323450 4.319089 4.304221 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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 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.13235 0.85938 0.93942 0.92265 1.18212 1.11399 1.13656 0.34079 0.28979 0.37625 1.17446 0.81404 0.74991 0.51447 0.86378 0.81213 0.86992 0.01934 0.01299 0.08404 1.17423 0.81407 0.72194 0.70154 0.88112 0.90397 0.90746 0.10681 0.19768 0.20045 1.17445 0.81411 0.74997 0.49989 0.83005 0.83594 0.88157 0.05317 0.04089 0.05530 1.17439 0.81393 0.75949 0.36973 0.90489 0.91359 0.77636 -0.13566 -0.20694 0.15801 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-0.5598 1.7110 1.9940 3.3950 -5.3890 0.7791 -0.5598 1.7110 -35.7635 0.0757 8.8040 -13.7948 7.8181 -11.8388 -0.6773 -0.9842 3.8690 -4.7250 -2698.9968 -969.6411 -312.2582 -65.6721 49.9398 -68.4256 -25.5752 16.3257 -39.8171 -606.5097 -550.2617 -220.2893 -6.6922 6.0290 -22.5128 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 0 160.12779999999998 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478837 0.000000 2.423242 1.550246 0.000000 1.483720 2.504064 3.756480 0.000000 3.049783 2.574066 1.520694 4.175174 0.000000 2.478514 1.541540 2.561062 3.240655 3.923335 0.000000 2.493757 3.192112 4.229696 1.541939 4.138838 4.271601 0.000000 2.400923 3.749863 4.814439 1.534183 5.216531 4.292633 2.557953 0.000000 3.147531 3.329840 2.557249 4.137131 1.419695 4.768578 3.983190 4.851916 0.000000 4.259808 3.519136 2.556356 5.199937 1.419211 4.761540 4.874446 6.391628 2.438688 0.000000 4.384142 4.598809 3.858036 5.125343 2.462543 6.089580 4.604396 5.775481 1.412780 2.818143 0.000000 5.243216 4.739897 3.860521 6.018304 2.466128 6.085979 5.395471 7.121055 2.823276 1.414378 2.443202 0.000000 5.298773 5.187105 4.373632 5.990176 2.853054 6.657314 5.278785 6.855994 2.452567 2.449808 1.414989 1.413727 0.000000 2.128869 1.111806 2.180975 2.617694 2.728097 2.184585 2.814827 4.091013 3.567147 3.298955 4.617959 4.415206 4.976929 0.000000 2.546963 2.149192 1.106991 4.022602 2.173818 2.835105 4.745945 4.773626 2.762493 3.380912 4.136351 4.576465 4.882052 3.065466 0.000000 3.368811 2.164831 1.106868 4.619243 2.165170 2.675469 5.077563 5.764199 3.442195 2.662700 4.612568 4.066326 4.866862 2.591383 1.783212 0.000000 2.125430 2.641604 4.127032 1.113392 4.784524 2.894489 2.182220 2.173274 5.005504 5.694270 6.045132 6.628413 6.786351 2.636034 4.469282 4.794264 0.000000 2.757683 2.184996 2.776088 3.723771 4.250262 1.104808 4.944612 4.457334 4.971690 5.246516 6.364878 6.584374 7.065753 3.102064 2.607553 2.915909 3.513029 0.000000 3.442718 2.194814 2.861878 4.180765 4.200896 1.106295 5.010568 5.345957 5.283130 4.755298 6.545233 6.128340 6.910299 2.511437 3.307596 2.532713 3.751617 1.795531 0.000000 2.730112 2.196848 3.524886 2.975300 4.756804 1.105161 4.098795 3.951429 5.471760 5.586679 6.746484 6.841644 7.351187 2.562815 3.801034 3.731641 2.292715 1.788445 1.787305 0.000000 3.452489 4.159873 5.302269 2.189899 5.224790 5.054184 1.106309 2.835277 5.034408 5.875627 5.530271 6.306723 6.151333 3.706883 5.815148 6.108486 2.524034 5.757550 5.775586 4.677931 0.000000 2.778316 2.938028 3.910917 2.205294 3.742398 4.075717 1.104916 3.523749 3.891344 4.210926 4.470703 4.752139 4.873130 2.217733 4.652460 4.597374 2.547297 4.912922 4.602000 4.010601 1.787313 0.000000 2.749165 3.622984 4.317985 2.182129 3.917623 4.899924 1.104277 2.795559 3.408823 4.694364 3.823652 5.005812 4.623012 3.382987 4.736381 5.273155 3.099205 5.444250 5.669155 4.900394 1.797074 1.785415 0.000000 3.383971 4.626869 5.797146 2.185199 6.131002 5.099441 2.808353 1.105209 5.745087 7.214736 6.536843 7.862317 7.562904 4.790451 5.839526 6.717226 2.541415 5.356545 6.107223 4.580251 2.635614 3.835000 3.134194 0.000000 2.642509 3.903772 4.946108 2.181958 5.608612 4.099721 3.514401 1.103439 5.345409 6.866931 6.415351 7.732214 7.539318 4.462212 4.721449 5.827143 2.499327 4.031825 5.192348 3.721692 3.835737 4.365040 3.810556 1.796942 0.000000 2.634308 4.099572 4.862762 2.174548 5.026851 4.886559 2.818284 1.104868 4.378620 6.249328 5.174225 6.833809 6.371209 4.494836 4.720939 5.908559 3.091093 4.960627 5.940220 4.751910 3.215429 3.819698 2.603732 1.793316 1.788918 0.000000 2.703394 3.300306 2.748447 3.727362 2.171056 4.625156 3.861498 4.146835 1.094974 3.428251 2.181800 3.918183 3.446433 3.781332 2.597065 3.780030 4.679025 4.659088 5.325885 5.250586 4.889330 4.054208 3.258237 5.099014 4.545566 3.565694 0.000000 4.700828 3.651004 2.758561 5.633590 2.179223 4.629439 5.399212 6.941385 3.434918 1.097841 3.915948 2.177190 3.441677 3.343682 3.679862 2.425485 5.935716 5.180189 4.370294 5.480447 6.361773 4.608508 5.413499 7.753321 7.341905 6.944999 4.335863 0.000000 4.889519 5.369339 4.732717 5.499902 3.452361 6.851903 4.950071 5.891509 2.176708 3.914501 1.096372 3.437647 2.179572 5.447298 4.855041 5.573066 6.513469 7.057537 7.414220 7.439227 5.775638 5.016918 4.004224 6.586435 6.563527 5.124869 2.511886 5.012299 0.000000 6.213666 5.582094 4.734488 6.924426 3.455645 6.844565 6.211544 8.097920 3.919535 2.179224 3.438704 1.096283 2.179865 5.138825 5.510913 4.754368 7.454542 7.405130 6.748840 7.590929 7.051313 5.458464 5.883187 8.794026 8.729868 7.855789 5.014441 2.503606 4.346394 0.000000 6.295213 6.247889 5.469707 6.878968 3.949127 7.731262 6.028674 7.678354 3.446556 3.444318 2.183768 2.181721 1.096077 5.980947 5.958051 5.942406 7.701146 8.154610 7.978537 8.393712 6.800809 5.643185 5.295018 8.311838 8.422509 7.129014 4.353899 4.347669 2.514496 2.514100 0.000000 1.1881671 0.4839105 0.3952156 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6555 NPrTT= 32712 LenC2= 6201 LenP2D= 20845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.246465711427 -542.352004276950 -0.105538565522 -542.537229039451 -0.185224762501 -542.540712731196 -0.003483691745 -542.545977341345 -0.005264610149 -542.546059234284 -0.000081892938 -542.546077548316 -0.000018314032 -542.546079808024 -0.000002259708 -542.546140679302 -0.000060871278 -542.546140915208 -0.000000235906 -542.546140857788 0.000000057420 -542.546140968501 -0.000000110713 -542.546140970900 -0.000000002399 -542.546140970933 -0.000000000034 -542.546140970941 -0.000000000008 -542.546140970948 -0.000000000007 -542.546140971 16 5.402403342329e+02 -2.861799445793e+03 9.790179719285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11388645e-01 -4.88761082e-02 -5.15448294e-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 8 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 1 1 -0.001183199 0.002481912 0.012755286 -0.000256908 -0.008800196 0.004075830 -0.000340560 -0.009600574 0.003553537 0.003533298 0.004418410 0.004256565 0.004924556 -0.008064882 0.003321238 0.003069976 -0.002652019 -0.002852222 -0.001052428 0.003490072 -0.004574054 0.006071040 0.000730821 0.000830902 0.007211749 0.005364588 0.003596221 -0.001659437 -0.002445930 -0.001130996 -0.000837712 0.009312562 0.001301931 -0.009248021 -0.004455461 -0.004244702 -0.007940863 0.006296270 -0.000909448 -0.002882835 -0.004592686 0.000071698 0.003508827 0.000473561 -0.006169997 -0.001811595 0.000890896 -0.002850764 0.002885332 0.004396905 -0.000178300 -0.000655481 -0.000952577 0.005713693 -0.003626395 -0.004746848 -0.004609181 0.004756689 0.001687235 -0.004720522 0.005560915 0.004430642 -0.003019092 -0.001828258 -0.002434501 -0.006142683 -0.001546810 0.001256673 0.004239538 0.005484373 0.005121285 -0.002721773 0.002454305 -0.003852317 0.000776748 -0.005157265 0.002531094 0.000173114 -0.000078323 -0.000711288 0.001509796 0.000764145 -0.006397989 -0.000978885 -0.000032676 0.005426575 0.001405989 -0.004924626 -0.001886276 -0.001845547 -0.005161814 0.003284043 -0.000633918 0.012755286 0.004259780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.554602304957 -542.554714000757 -0.000111695799 -542.554713855345 0.000000145411 -542.554771092584 -0.000057237238 -542.554771857204 -0.000000764620 -542.554771788726 0.000000068478 -542.554772019086 -0.000000230360 -542.554772020166 -0.000000001080 -542.554772020651 -0.000000000485 -542.554772020705 -0.000000000055 -542.554772020715 -0.000000000010 -542.554772021 11 5.396070310452e+02 -2.845446289454e+03 9.712782695914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746974 -9.945843 -9.944572 -9.904937 -9.898320 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0.583138 0.609299 0.618331 0.637697 0.650458 0.668104 0.677715 0.739477 0.781446 0.803906 0.854617 0.869433 0.903873 0.919154 0.926326 0.934483 0.953603 0.961812 0.987327 0.995908 1.024517 1.037531 1.042500 1.060683 1.088002 1.095383 1.112159 1.117740 1.135974 1.142017 1.149421 1.166061 1.176794 1.219193 1.244244 1.275712 1.294985 1.343283 1.384875 1.423024 1.506737 1.762439 22.327767 22.476672 22.520093 22.564552 22.568814 22.633737 22.637635 22.649159 22.656564 22.685666 22.698025 22.788652 41.559797 29.117918 15.960605 15.961314 15.955722 15.956042 15.956184 15.956007 15.955255 15.955723 15.954759 15.956241 15.956219 15.956568 2.426711 1.481081 1.447676 1.559711 1.599403 1.559954 1.356173 1.482144 1.532808 1.442872 1.470737 1.349636 0.984581 1.197268 1.200010 1.244983 1.248000 1.244255 1.090084 1.141679 1.181902 1.081236 1.167715 1.048055 1.181841 1.305232 1.112793 1.233687 1.225115 1.242898 1.387776 1.416517 1.969972 1.158255 1.206680 2.225520 1.375518 1.417275 1.798265 1.245282 1.203377 1.506806 1.104021 1.356657 1.132542 1.083692 1.103579 1.129871 1.316648 1.369495 1.282389 1.125231 1.044663 1.095373 1.046887 1.291931 1.280783 1.114861 1.054263 1.029384 1.224738 1.108089 1.514281 1.326646 1.157810 1.266649 1.252973 1.293680 1.223149 1.348882 1.515231 1.376361 1.533292 1.512494 1.439900 1.131296 1.654324 1.614463 1.681365 1.803408 1.729518 1.643066 1.801420 1.837204 2.085508 2.096253 2.571896 1.572317 2.046592 1.978454 1.921194 2.119578 2.023873 2.285442 2.043536 1.855146 1.702023 1.922463 2.278247 1.893546 2.622872 2.038610 2.807928 1.846326 1.936039 2.707989 2.425968 2.498969 2.904931 2.926896 2.845064 2.915303 2.925113 2.906879 2.984230 3.047414 3.025412 2.912271 2.892558 2.933059 2.694090 2.877583 2.708271 2.608236 2.656102 2.790603 2.669088 2.668448 2.738367 2.722577 2.534325 2.753609 2.619706 2.755183 2.751576 2.767141 2.857885 2.878178 2.926892 5.232425 57.408836 57.411498 57.414689 57.406491 57.407180 57.391818 57.378310 57.395146 57.386685 57.395256 57.388959 57.381623 105.845549 5.396070310452D+02 PT2216.200S Mon Oct 9 14:44:23 2017 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 O 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 H H -0.293294 0.084930 -0.609290 0.064656 0.472214 -0.751250 -0.698846 -0.713668 -0.364385 -0.467818 -0.238255 -0.223612 -0.256967 0.202432 0.234987 0.198168 0.178879 0.233975 0.221601 0.213994 0.217870 0.215693 0.232309 0.201177 0.233789 0.221545 0.268361 0.237938 0.228024 0.225718 0.229124 0.00000 -9.89723 -9.89665 -9.89653 -9.89371 -9.89107 -9.88392 -9.87903 -9.87862 -0.91546 -0.76799 -0.72240 -0.68726 -0.66353 -0.66263 -0.61485 -0.60965 -0.54165 -0.53507 -0.51368 -0.50159 -0.45125 -0.44584 -0.40882 -0.40192 -0.39288 -0.38202 -0.37184 -0.36436 -0.36267 -0.35726 -0.33612 -0.33446 -0.33009 -0.31579 -0.31552 -0.30703 -0.30057 -0.29352 -0.28640 -0.28462 -0.24769 -0.21713 -0.20892 -0.19330 -0.02844 -0.02798 0.07286 0.08554 0.09352 0.09899 0.10225 0.10903 0.11297 0.12847 0.13382 0.14046 0.14536 0.14621 0.14936 0.16036 0.16528 0.16720 0.17136 0.17640 0.18341 0.18707 0.19709 0.20301 0.20570 0.20906 0.22466 0.23296 0.23849 0.24629 0.25472 0.27331 0.27849 0.29519 0.29914 0.30615 0.30901 0.31471 0.31813 0.33952 0.34412 0.34644 0.34930 0.36344 0.37168 0.37462 0.38379 0.38741 0.39429 0.40262 0.40598 0.41694 0.42600 0.44362 0.44467 0.46624 0.47360 0.48582 0.49347 0.52117 0.52484 0.54347 0.58314 0.60930 0.61833 0.63770 0.65046 0.66810 0.67771 0.73948 0.78145 0.80391 0.85462 0.86943 0.90387 0.91915 0.92633 0.93448 0.95360 0.96181 0.98733 0.99591 1.02452 1.03753 1.04250 1.06068 1.08800 1.09538 1.11216 1.11774 1.13597 1.14202 1.14942 1.16606 1.17679 1.21919 1.24424 1.27571 1.29498 1.34328 1.38487 1.42302 1.50674 1.76244 22.32777 22.47667 22.52009 22.56455 22.56881 22.63374 22.63764 22.64916 22.65656 22.68567 22.69803 22.78865 41.55980 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74697 -9.94584 -9.94457 -9.90494 -9.89832 -9.89723 -9.89665 -9.89653 -9.89371 -9.89107 -9.88392 -9.87903 -9.87862 -0.91546 -0.76799 -0.72240 -0.68726 -0.66353 -0.66263 -0.61485 -0.60965 -0.54165 -0.53507 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1.07857 -1.24777 2.86271 0.08790 0.33183 -0.57762 0.45804 -2.08159 -0.15137 -0.09594 0.03463 0.08860 -0.00421 -0.07823 0.02398 -0.00572 0.00881 0.00970 0.01537 -0.06611 -0.03787 -0.00811 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.13241 0.85936 0.94147 0.93388 1.22473 1.05028 1.12961 0.38703 0.26080 0.38625 1.17450 0.81405 0.74784 0.52571 0.86432 0.77681 0.88258 0.02567 0.01092 0.11272 1.17425 0.81410 0.72265 0.70203 0.86923 0.89480 0.91801 0.09927 0.17986 0.22053 1.17450 0.81411 0.74887 0.51410 0.84126 0.82604 0.85590 0.06532 0.04164 0.06213 1.17442 0.81397 0.75767 0.39394 0.86867 0.87275 0.83130 -0.07541 -0.12293 -0.00636 1.17425 0.81430 0.72725 0.68531 0.89606 0.88868 0.92555 0.18583 0.17207 0.23933 1.17426 0.81434 0.72801 0.67778 0.90459 0.89683 0.90829 0.17325 0.18835 0.20447 1.17425 0.81430 0.72761 0.68576 0.90924 0.90731 0.89473 0.20676 0.20050 0.17398 1.17441 0.81403 0.75476 0.55217 0.89155 0.87225 0.84400 0.15623 0.08655 0.23687 1.17440 0.81405 0.75161 0.55244 0.87698 0.89201 0.83921 0.09701 0.22577 0.21207 1.17442 0.81415 0.75501 0.52006 0.87355 0.89187 0.83796 0.02902 0.17970 0.15869 1.17442 0.81416 0.75522 0.51649 0.88584 0.87525 0.84173 0.14522 0.03403 0.18398 1.17442 0.81418 0.75448 0.53280 0.88770 0.88259 0.83251 0.14198 0.10649 0.11800 0.51787 0.29103 0.50941 0.26774 0.51246 0.29044 0.51887 0.30797 0.50893 0.26383 0.50912 0.28139 0.51081 0.27296 0.50867 0.28589 0.51131 0.27279 0.50816 0.26280 0.50923 0.29267 0.50988 0.26085 0.50841 0.27106 0.51415 0.23116 0.51693 0.25560 0.51660 0.26127 0.51659 0.26261 0.51633 0.25912 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 O 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 H H -0.305824 0.064872 -0.594733 0.056124 0.491972 -0.708630 -0.670177 -0.694437 -0.382802 -0.435566 -0.234431 -0.226334 -0.245141 0.191094 0.222849 0.197097 0.173163 0.227241 0.209487 0.216227 0.205440 0.215903 0.229045 0.198100 0.229271 0.220529 0.254692 0.227473 0.222129 0.220805 0.224559 0.00000 3.76584287e-01 -8.37615436e-02 -5.56979735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9572 -0.2129 -1.4157 1.7221 -76.6353 -74.8028 -79.8566 -0.9354 -0.0378 2.9771 0.4629 2.2955 -2.7584 -0.9354 -0.0378 2.9771 -29.3859 -2.2218 6.7784 -11.0656 14.7065 -18.3346 -8.1575 -0.9379 3.3407 -8.2994 -2620.9743 -1029.8534 -383.2162 -39.6227 61.7155 -15.6362 -11.9908 24.3122 -23.8523 -601.6837 -515.9929 -227.4609 -2.1480 -0.4704 -1.8553 0 -542.554772 4.118E-9 1.065E-5 0.3441845,1.7066198,-2.0508043,-0.6954619,-0.0280777,2.2134218 C01 [X(C12H18O1)] 0.3765843 -0.0837615 -0.5569797 @ -0.000011776 0.000020673 0.000023750 -0.000000692 -0.000057581 -0.000030363 0.000006226 -0.000006170 0.000011500 0.000007672 0.000009565 -0.000029738 0.000013201 0.000024327 0.000009182 0.000002572 0.000016945 0.000004781 -0.000008120 -0.000001731 0.000004465 0.000003185 0.000006700 0.000011820 -0.000004322 -0.000005149 -0.000000047 -0.000005148 0.000003482 0.000002607 -0.000002666 -0.000001779 -0.000011313 0.000004171 0.000004755 0.000007653 0.000007061 0.000000356 0.000009880 -0.000004001 -0.000003373 0.000007213 0.000004460 0.000001011 -0.000009659 -0.000014325 -0.000000539 -0.000003106 -0.000003065 0.000006201 0.000002967 -0.000007419 0.000000573 -0.000010637 -0.000002877 0.000003746 -0.000005687 -0.000007058 -0.000014902 -0.000005374 -0.000001146 -0.000007247 -0.000003709 0.000000841 0.000001256 0.000010323 0.000011641 0.000004393 -0.000000978 0.000002372 -0.000003317 -0.000004605 -0.000002148 -0.000002464 -0.000009115 0.000012194 -0.000002655 -0.000008012 -0.000004804 -0.000006544 0.000001176 -0.000005119 0.000003557 0.000005598 0.000003189 -0.000001801 0.000004381 0.000002405 0.000006144 0.000007719 0.000003496 0.000001566 0.000007330 160.12779999999998 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000186377 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21124.inp" -scrdir="/scratch/" chk=000186377-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 000186377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000064 0.086978 0.031038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.0062607947 166 384 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478837 0.000000 2.423242 1.550246 0.000000 1.483719 2.504063 3.756479 0.000000 3.049783 2.574065 1.520693 4.175173 0.000000 2.478513 1.541540 2.561063 3.240654 3.923334 0.000000 2.493757 3.192112 4.229696 1.541939 4.138837 4.271600 0.000000 2.400922 3.749863 4.814439 1.534183 5.216530 4.292632 2.557953 0.000000 3.147531 3.329840 2.557249 4.137130 1.419695 4.768578 3.983190 4.851916 0.000000 4.259808 3.519135 2.556355 5.199936 1.419211 4.761540 4.874446 6.391628 2.438688 0.000000 4.384142 4.598809 3.858035 5.125343 2.462543 6.089580 4.604395 5.775480 1.412780 2.818143 0.000000 5.243216 4.739897 3.860521 6.018303 2.466127 6.085979 5.395471 7.121055 2.823277 1.414379 2.443202 0.000000 5.298773 5.187105 4.373631 5.990175 2.853054 6.657314 5.278785 6.855994 2.452567 2.449808 1.414990 1.413726 0.000000 2.128868 1.111806 2.180975 2.617693 2.728097 2.184585 2.814827 4.091013 3.567148 3.298955 4.617959 4.415206 4.976929 0.000000 2.546963 2.149191 1.106991 4.022601 2.173818 2.835105 4.745944 4.773626 2.762493 3.380911 4.136351 4.576465 4.882052 3.065466 0.000000 3.368811 2.164830 1.106868 4.619242 2.165170 2.675469 5.077563 5.764198 3.442195 2.662700 4.612567 4.066325 4.866862 2.591382 1.783211 0.000000 2.125430 2.641604 4.127032 1.113392 4.784523 2.894489 2.182220 2.173274 5.005504 5.694269 6.045132 6.628412 6.786351 2.636033 4.469282 4.794264 0.000000 2.757683 2.184996 2.776089 3.723770 4.250262 1.104807 4.944612 4.457334 4.971689 5.246516 6.364878 6.584374 7.065753 3.102064 2.607552 2.915909 3.513029 0.000000 3.442717 2.194814 2.861878 4.180764 4.200896 1.106295 5.010567 5.345957 5.283130 4.755297 6.545232 6.128340 6.910298 2.511436 3.307595 2.532713 3.751616 1.795531 0.000000 2.730111 2.196848 3.524886 2.975300 4.756804 1.105161 4.098795 3.951428 5.471760 5.586679 6.746484 6.841644 7.351187 2.562815 3.801033 3.731641 2.292715 1.788445 1.787305 0.000000 3.452489 4.159874 5.302270 2.189900 5.224789 5.054184 1.106309 2.835277 5.034409 5.875627 5.530271 6.306723 6.151333 3.706883 5.815148 6.108486 2.524035 5.757550 5.775586 4.677931 0.000000 2.778316 2.938029 3.910918 2.205294 3.742398 4.075717 1.104916 3.523749 3.891345 4.210926 4.470703 4.752139 4.873130 2.217733 4.652460 4.597375 2.547297 4.912923 4.602000 4.010601 1.787313 0.000000 2.749165 3.622984 4.317985 2.182130 3.917623 4.899924 1.104277 2.795559 3.408823 4.694364 3.823652 5.005811 4.623013 3.382987 4.736381 5.273154 3.099205 5.444249 5.669154 4.900394 1.797074 1.785415 0.000000 3.383971 4.626868 5.797145 2.185199 6.131001 5.099440 2.808352 1.105209 5.745086 7.214735 6.536842 7.862316 7.562904 4.790450 5.839525 6.717225 2.541414 5.356544 6.107222 4.580250 2.635614 3.834999 3.134194 0.000000 2.642509 3.903772 4.946109 2.181958 5.608612 4.099721 3.514401 1.103438 5.345409 6.866931 6.415351 7.732214 7.539319 4.462212 4.721449 5.827143 2.499327 4.031825 5.192349 3.721692 3.835737 4.365040 3.810556 1.796941 0.000000 2.634308 4.099573 4.862762 2.174549 5.026850 4.886560 2.818284 1.104869 4.378620 6.249328 5.174225 6.833809 6.371209 4.494836 4.720940 5.908559 3.091093 4.960627 5.940220 4.751910 3.215430 3.819698 2.603732 1.793317 1.788919 0.000000 2.703394 3.300306 2.748446 3.727361 2.171056 4.625155 3.861498 4.146835 1.094974 3.428251 2.181800 3.918183 3.446433 3.781332 2.597065 3.780030 4.679025 4.659088 5.325884 5.250586 4.889330 4.054208 3.258237 5.099014 4.545566 3.565694 0.000000 4.700828 3.651003 2.758561 5.633589 2.179223 4.629439 5.399212 6.941385 3.434919 1.097842 3.915948 2.177190 3.441677 3.343682 3.679861 2.425484 5.935716 5.180189 4.370293 5.480447 6.361773 4.608508 5.413499 7.753321 7.341905 6.944999 4.335863 0.000000 4.889519 5.369338 4.732716 5.499901 3.452361 6.851902 4.950070 5.891509 2.176708 3.914500 1.096371 3.437646 2.179573 5.447297 4.855041 5.573065 6.513468 7.057536 7.414219 7.439227 5.775637 5.016917 4.004223 6.586434 6.563527 5.124868 2.511886 5.012299 0.000000 6.213667 5.582094 4.734487 6.924425 3.455645 6.844566 6.211544 8.097920 3.919536 2.179224 3.438704 1.096283 2.179865 5.138825 5.510913 4.754368 7.454542 7.405130 6.748840 7.590929 7.051313 5.458464 5.883186 8.794026 8.729868 7.855789 5.014441 2.503607 4.346394 0.000000 6.295214 6.247888 5.469707 6.878968 3.949127 7.731262 6.028674 7.678354 3.446556 3.444319 2.183768 2.181720 1.096077 5.980947 5.958051 5.942405 7.701146 8.154610 7.978537 8.393712 6.800809 5.643185 5.295018 8.311838 8.422509 7.129014 4.353900 4.347669 2.514496 2.514100 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:7,8,6,13,11,12,9,10,3,4,2,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s2;s4;s4;s5;s5;s9;s10;s11s12;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1881673 0.4839105 0.3952156 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= 6555 NPrTT= 32712 LenC2= 6201 LenP2D= 20845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.269828793562 -542.367669583658 -0.097840790097 -542.543932133631 -0.176262549973 -542.548487617221 -0.004555483589 -542.554718196367 -0.006230579147 -542.554821599831 -0.000103403464 -542.554843399908 -0.000021800077 -542.554845881908 -0.000002482000 -542.554735038189 0.000110843719 -542.554735610544 -0.000000572354 -542.554735492222 0.000000118321 -542.554735745380 -0.000000253158 -542.554735749389 -0.000000004009 -542.554735749785 -0.000000000396 -542.554735749824 -0.000000000040 -542.554735749822 0.000000000003 -542.554735750 16 5.396072404979e+02 -2.845446594575e+03 9.712783575322e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.87D+02 6.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 3.54D+01 1.29D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.32D-01 5.01D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 1.81D-05 4.49D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 2.57D-09 4.45D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 1.57D-13 3.29D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 1.37D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 421 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.096 10.898 136.123 -15.013 9.702 101.940 232.129 23.606 239.746 -39.863 32.721 186.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537.700S Mon Oct 9 14:50:56 2017 -18.74695 -9.94584 -9.94458 -9.90493 -9.89832 -9.89723 -9.89665 -9.89652 -9.89370 -9.89108 -9.88392 -9.87904 -9.87862 -0.91545 -0.76797 -0.72240 -0.68726 -0.66353 -0.66263 -0.61486 -0.60965 -0.54164 -0.53507 -0.51368 -0.50159 -0.45124 -0.44583 -0.40882 -0.40192 -0.39288 -0.38202 -0.37183 -0.36436 -0.36268 -0.35726 -0.33612 -0.33446 -0.33009 -0.31579 -0.31553 -0.30703 -0.30058 -0.29352 -0.28640 -0.28462 -0.24769 -0.21713 -0.20892 -0.19329 -0.02844 -0.02798 0.07287 0.08554 0.09352 0.09899 0.10226 0.10903 0.11297 0.12847 0.13382 0.14046 0.14536 0.14621 0.14937 0.16037 0.16528 0.16719 0.17136 0.17640 0.18340 0.18708 0.19709 0.20301 0.20570 0.20906 0.22465 0.23296 0.23849 0.24628 0.25471 0.27329 0.27849 0.29517 0.29913 0.30615 0.30902 0.31473 0.31813 0.33953 0.34412 0.34646 0.34931 0.36344 0.37169 0.37463 0.38380 0.38742 0.39429 0.40263 0.40598 0.41697 0.42599 0.44362 0.44465 0.46626 0.47361 0.48582 0.49347 0.52115 0.52485 0.54346 0.58315 0.60930 0.61834 0.63769 0.65046 0.66811 0.67770 0.73948 0.78150 0.80391 0.85462 0.86943 0.90387 0.91915 0.92633 0.93448 0.95360 0.96180 0.98733 0.99590 1.02452 1.03752 1.04250 1.06068 1.08799 1.09538 1.11217 1.11775 1.13598 1.14201 1.14941 1.16607 1.17680 1.21921 1.24424 1.27571 1.29499 1.34329 1.38488 1.42301 1.50673 1.76243 22.32777 22.47667 22.52009 22.56455 22.56881 22.63373 22.63763 22.64916 22.65657 22.68567 22.69803 22.78865 41.55982 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 O 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 H H -0.305855 0.064850 -0.594529 0.056133 0.491859 -0.708648 -0.670174 -0.694614 -0.382623 -0.435504 -0.234431 -0.226324 -0.245149 0.191034 0.222799 0.197040 0.173196 0.227245 0.209494 0.216238 0.205462 0.215883 0.229052 0.198141 0.229315 0.220572 0.254637 0.227457 0.222122 0.220774 0.224547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.305855 0.255883 -0.174689 0.229329 0.491859 -0.055671 -0.019776 -0.046586 -0.127987 -0.208047 -0.012309 -0.005550 -0.020602 0.00000 3.80837412e-01 1.36723289e-01 5.43398490e-01 1.49095904e+02 1.08979386e+01 1.36123141e+02 -1.50127815e+01 9.70219597e+00 1.01940319e+02 -14.5835 -1.8226 -0.0005 0.0004 0.0004 14.7612 23.9809 46.4702 47.4844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4295 46.2299 47.1557 79.4337 108.4637 175.8951 206.6690 215.4146 226.1533 249.5991 278.0002 325.6098 344.8988 392.3351 403.7255 410.6385 443.5073 481.4954 518.2312 592.0080 617.1243 703.1129 743.2351 753.8340 809.6439 850.8826 854.2894 886.3201 903.6045 916.4588 919.3510 938.0295 954.8585 972.0953 989.8376 991.1739 1025.9994 1028.8085 1081.6605 1096.4176 1110.5633 1116.2246 1146.3126 1169.9932 1175.7726 1186.4776 1209.6691 1218.3598 1283.3316 1303.5624 1326.9138 1327.4026 1334.4250 1352.8522 1377.4450 1380.7783 1382.6464 1391.4087 1439.1003 1454.2045 1455.6386 1464.4451 1466.6423 1469.7627 1474.9376 1482.6346 1486.1895 1591.7154 1613.4107 2934.7099 2955.0322 2978.3261 2982.0327 2989.2685 2991.4666 3049.4801 3072.9990 3075.4629 3085.1242 3086.1744 3091.9184 3097.5364 3109.1653 3121.0711 3134.5607 3149.6253 3162.1054 3.7110 3.1006 3.2109 3.0214 4.1400 2.5087 1.0215 1.2504 2.3249 1.3172 2.4614 2.3539 2.4728 2.6237 2.8109 2.8960 2.8906 2.3767 2.9447 4.1802 6.2459 1.7589 2.5245 2.0016 3.2182 1.2495 2.7449 1.6763 1.9194 1.2169 1.4496 1.3943 2.9237 1.3951 4.8043 1.3891 2.2598 2.0645 1.7514 2.1775 1.7752 1.9523 1.9889 1.0611 1.8112 1.1224 1.5541 2.0690 1.3624 1.1836 1.3807 1.3170 1.5024 1.2970 1.2955 1.2314 6.0213 1.2261 2.1469 1.0949 1.0514 1.0518 1.0650 1.0510 1.0507 2.2610 1.0607 6.0454 6.1586 1.0834 1.0831 1.0364 1.0357 1.0356 1.0593 1.1018 1.0987 1.0988 1.1003 1.1000 1.0997 1.1001 1.0868 1.0864 1.0925 1.0956 1.1006 0.0011 0.0039 0.0042 0.0112 0.0287 0.0457 0.0257 0.0342 0.0701 0.0483 0.1121 0.1470 0.1733 0.2379 0.2699 0.2877 0.3350 0.3246 0.4660 0.8632 1.4015 0.5123 0.8216 0.6702 1.2429 0.5330 1.1803 0.7759 0.9234 0.6022 0.7219 0.7228 1.5706 0.7767 2.7734 0.8040 1.4015 1.2875 1.2073 1.5423 1.2900 1.4332 1.5398 0.8558 1.4752 0.9309 1.3399 1.8095 1.3220 1.1850 1.4323 1.3672 1.5762 1.3986 1.4482 1.3832 6.7821 1.3986 2.6196 1.3641 1.3126 1.3291 1.3497 1.3377 1.3468 2.9283 1.3804 9.0242 9.4454 5.4976 5.5722 5.4167 5.4265 5.4520 5.5851 6.0370 6.1131 6.1232 6.1701 6.1730 6.1944 6.2188 6.1902 6.2349 6.3246 6.4036 6.4839 0.0486 0.7314 0.1516 0.8439 3.1374 1.0229 0.0194 0.0683 1.1053 0.2135 0.4686 0.8420 0.2631 4.3240 0.0950 6.8955 1.7719 4.0467 13.3913 6.3830 0.2941 55.3355 0.9430 47.2767 3.2741 0.2306 5.7047 4.5491 3.1983 1.6099 0.6018 0.0604 51.8218 0.2135 0.3707 0.1289 14.9010 31.3114 47.8877 4.0679 67.2492 19.6110 15.1872 0.2169 15.5915 0.1841 5.2925 0.5439 1.9989 35.2781 5.0000 4.3882 9.5756 0.5010 25.3517 24.7460 0.1551 25.2818 7.8778 6.6917 4.6214 3.2357 7.7747 8.2734 9.0469 16.9522 21.1895 0.9924 7.1324 49.6317 26.4472 25.3843 20.7480 23.8594 42.9335 12.3996 39.7014 37.4919 25.3660 15.7290 66.0107 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