Gaussian 09 GINC-KIMIK2020 CBGUSER 000274466 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13840.inp" -scrdir="/scratch/" chk=000274466.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274466 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 5 11 5 12 9 28 5 6 9 10 7 8 13 14 8 15 16 17 18 19 20 21 22 23 12 24 25 26 27 1.4395 1.4454 1.4472 1.4448 1.4451 0.974 1.5654 1.5482 1.5418 1.5288 1.5361 1.5384 1.1051 1.1027 1.5361 1.1034 1.1046 1.1047 1.1024 1.1057 1.1029 1.0952 1.098 1.0984 1.5345 1.1017 1.1019 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 5 5 5 6 6 9 1 1 1 2 2 4 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 3 3 3 4 4 19 4 4 4 21 21 22 1 1 1 12 12 24 2 2 2 11 11 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 28 6 9 10 9 10 10 2 4 7 4 7 7 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 109.9381 109.9879 109.5657 103.486 109.8091 110.1953 111.5193 111.4102 110.2338 105.2257 110.8548 111.4968 109.757 110.3326 109.1218 107.0387 110.4158 111.0406 110.8258 112.123 105.4528 106.3401 110.4713 109.9538 111.8137 111.4525 106.8493 106.9942 110.4601 111.1351 110.4676 111.4136 106.4186 105.6261 108.787 109.2851 111.7883 111.4552 109.7663 111.6483 111.3999 110.2488 106.9981 108.3909 108.003 105.241 107.2223 104.8384 113.7876 114.4799 110.4559 105.2035 105.0993 107.0298 114.3747 113.8581 110.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 5 5 5 12 12 12 5 5 5 28 28 28 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 1 2 2 2 4 4 4 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 11 11 11 5 5 5 12 12 12 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 4 7 12 24 25 1 4 7 11 26 27 4 19 20 1 2 7 1 2 7 1 2 7 8 13 14 8 13 14 8 13 14 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 2 26 27 2 26 27 2 26 27 -21.1664 -139.7589 98.4523 14.1178 -107.3576 135.2142 20.1426 139.4692 -100.2466 -11.5336 -132.6171 109.9063 176.2651 -63.5853 56.2481 -140.64 103.5465 -17.4703 100.1951 -15.6183 -136.6352 -21.4178 -137.2313 101.7519 26.0752 -94.6448 148.753 144.0557 23.3357 -93.2665 -92.3074 146.9725 30.3703 173.5112 55.3508 -67.9078 59.4021 -58.7584 177.9831 -64.8988 176.9407 53.6822 -65.5942 53.9673 173.8607 48.6817 168.2432 -71.8634 173.0455 -67.393 52.5004 125.094 3.5749 -114.1152 -118.3576 120.1233 2.4332 2.3075 -119.2115 123.0984 -25.5994 94.6846 -147.4323 94.8596 -144.8563 -26.9733 -147.601 -27.3169 90.5661 14.1383 -106.141 135.796 134.7964 14.5171 -103.546 -105.6835 134.0372 15.9741 -1.503 113.2992 -118.3774 115.5918 -129.606 -1.2826 -116.0664 -1.2642 127.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5292 LenP2D= 18575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.63D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00151 0.00295 0.00333 0.00501 0.00687 0.00853 0.02068 0.02244 0.04044 0.04377 0.04509 0.04757 0.04839 0.05024 0.05156 0.05230 0.05300 0.05422 0.05490 0.05596 0.05689 0.05808 0.05981 0.06175 0.06824 0.07054 0.07167 0.07292 0.08091 0.09093 0.09643 0.10085 0.10693 0.11101 0.11147 0.11299 0.11825 0.11869 0.13202 0.13673 0.15516 0.16025 0.16230 0.16428 0.18651 0.21300 0.22236 0.23395 0.24551 0.25166 0.26542 0.27146 0.27732 0.28674 0.29305 0.29901 0.30203 0.32852 0.33128 0.33152 0.33204 0.33300 0.33343 0.33411 0.33416 0.33487 0.33506 0.33615 0.33822 0.33960 0.34127 0.34333 0.34704 0.35870 0.38648 0.40270 0.52117 RFO step: Lambda=-1.02348075D-07. 1 2 3 0.00112825 0.00000339 0.00000000 0.00000339 0.00000066 0.00000066 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.80980 2.79657 2.81118 2.78793 2.79170 1.86909 2.94876 2.94155 2.90621 2.93003 2.92311 2.95535 2.09009 2.08325 2.95029 2.08538 2.08651 2.08763 2.08561 2.09086 2.10232 2.08771 2.08627 2.08361 2.90914 2.08362 2.09294 2.08035 2.09565 1.89025 1.84392 1.90223 1.76206 1.95265 1.91519 1.97237 1.93821 1.91846 1.83906 1.99990 1.94066 1.90007 1.94211 1.84364 1.84013 1.90661 1.94370 1.92158 1.97192 1.87957 1.84137 1.89861 1.92336 1.95229 1.96990 1.87765 1.84855 1.93375 1.93457 1.92739 1.95192 1.86885 1.86905 1.93406 1.92651 1.91491 1.91389 1.90517 1.95140 1.93121 1.90024 1.88330 1.89456 1.90226 1.80176 1.88127 1.92041 1.98799 1.94586 1.92147 1.78391 1.87324 1.93329 1.99934 1.94450 1.92353 -0.03808 -2.12621 2.06809 -0.36551 -2.47451 1.71313 0.45022 2.60329 -1.65500 -0.66859 -2.77794 1.40463 -3.08182 -0.99382 1.11888 -2.83633 1.39313 -0.69411 1.34461 -0.70912 -2.79636 -0.78961 -2.84334 1.35261 0.66013 -1.40441 2.80486 2.74830 0.68376 -1.39016 -1.36963 2.84901 0.77510 3.10643 1.00618 -1.08615 1.13165 -0.96861 -3.06094 -1.04440 3.13853 1.04620 -1.09396 1.00583 3.09606 0.83917 2.93896 -1.25399 3.03478 -1.14861 0.94162 2.64354 0.54634 -1.50819 -1.59532 2.59067 0.53614 0.46397 -1.63323 2.59542 -0.39022 1.70022 -2.51071 1.66425 -2.52849 -0.45624 -2.51680 -0.42636 1.64590 -0.04481 -2.13941 2.06447 2.01673 -0.07788 -2.15718 -2.14601 2.04257 -0.03673 0.63065 2.65027 -1.43463 2.66543 -1.59813 0.60015 -1.43029 0.58933 2.78762 0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00035 -0.00010 -0.00005 0.00000 0.00002 -0.00004 0.00011 -0.00005 -0.00001 -0.00007 -0.00014 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00019 0.00004 0.00005 -0.00002 0.00003 0.00014 0.00016 -0.00013 -0.00013 0.00016 -0.00005 -0.00013 -0.00003 0.00015 0.00000 0.00004 -0.00008 -0.00001 0.00000 0.00006 0.00015 -0.00016 -0.00005 -0.00014 0.00008 0.00011 0.00000 -0.00029 0.00016 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2.94870 2.94172 2.90607 2.92996 2.92311 2.95531 2.09011 2.08324 2.95030 2.08540 2.08647 2.08760 2.08562 2.09087 2.10229 2.08771 2.08628 2.08360 2.90939 2.08363 2.09301 2.08025 2.09571 1.89028 1.84398 1.90216 1.76213 1.95262 1.91532 1.97231 1.93816 1.91841 1.83915 1.99987 1.94051 1.90005 1.94234 1.84353 1.84015 1.90658 1.94360 1.92159 1.97202 1.87956 1.84147 1.89848 1.92349 1.95231 1.96988 1.87755 1.84852 1.93383 1.93460 1.92745 1.95178 1.86885 1.86900 1.93431 1.92632 1.91494 1.91396 1.90508 1.95139 1.93121 1.90045 1.88320 1.89458 1.90213 1.80209 1.88142 1.92034 1.98792 1.94549 1.92153 1.78411 1.87328 1.93322 1.99919 1.94440 1.92362 -0.03950 -2.12765 2.06692 -0.36378 -2.47296 1.71457 0.45080 2.60387 -1.65443 -0.66806 -2.77736 1.40512 -3.07472 -0.98659 1.12603 -2.83604 1.39333 -0.69411 1.34493 -0.70888 -2.79631 -0.78930 -2.84312 1.35263 0.65998 -1.40457 2.80479 2.74813 0.68358 -1.39025 -1.36994 2.84869 0.77486 3.10687 1.00634 -1.08594 1.13205 -0.96848 -3.06076 -1.04385 3.13881 1.04653 -1.09332 1.00634 3.09655 0.83994 2.93961 -1.25338 3.03541 -1.14811 0.94209 2.64354 0.54633 -1.50808 -1.59515 2.59082 0.53642 0.46417 -1.63304 2.59573 -0.38991 1.70063 -2.51023 1.66455 -2.52809 -0.45576 -2.51644 -0.42590 1.64643 -0.04511 -2.13982 2.06411 2.01634 -0.07837 -2.15763 -2.14652 2.04195 -0.03730 0.62933 2.64905 -1.43593 2.66446 -1.59900 0.59920 -1.43154 0.58819 2.78639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.008661 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.405245e-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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 5 11 5 12 9 28 5 6 9 10 7 8 13 14 8 15 16 17 18 19 20 21 22 23 12 24 25 26 27 1.4869 1.4799 1.4876 1.4753 1.4773 0.9891 1.5604 1.5566 1.5379 1.5505 1.5468 1.5639 1.106 1.1024 1.5612 1.1035 1.1041 1.1047 1.1037 1.1064 1.1125 1.1048 1.104 1.1026 1.5395 1.1026 1.1075 1.1009 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 5 5 5 6 6 9 1 1 1 2 2 4 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 3 3 3 4 4 19 4 4 4 21 21 22 1 1 1 12 12 24 2 2 2 11 11 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 28 6 9 10 9 10 10 2 4 7 4 7 7 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 108.3033 105.6487 108.9896 100.9589 111.8788 109.7322 113.0083 111.0514 109.9196 105.3704 114.5861 111.1915 108.866 111.2748 105.6327 105.4319 109.2404 111.3657 110.0985 112.9828 107.6912 105.5026 108.7822 110.2006 111.8582 112.8667 107.5811 105.9141 110.7957 110.8425 110.4314 111.8368 107.0771 107.0889 110.8135 110.3809 109.7163 109.6575 109.1584 111.807 110.6502 108.8759 107.9051 108.55 108.9914 103.2332 107.789 110.0315 113.9032 111.4898 110.092 102.2107 107.3286 110.7696 114.5536 111.4116 110.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 5 5 5 12 12 12 5 5 5 28 28 28 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 1 2 2 2 4 4 4 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 5 5 5 11 11 11 5 5 5 12 12 12 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 2 4 7 12 24 25 1 4 7 11 26 27 4 19 20 1 2 7 1 2 7 1 2 7 8 13 14 8 13 14 8 13 14 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 2 26 27 2 26 27 2 26 -2.182 -121.8227 118.493 -20.9422 -141.7793 98.1553 25.7958 149.1576 -94.8246 -38.3073 -159.1644 80.4793 -176.5751 -56.9415 64.1071 -162.5096 79.8202 -39.7696 77.0405 -40.6297 -160.2195 -45.2414 -162.9116 77.4986 37.8225 -80.4669 160.7066 157.4658 39.1764 -79.6502 -78.4741 163.2365 44.4099 177.9854 57.6499 -62.2318 64.8386 -55.497 -175.3787 -59.8398 179.8246 59.943 -62.6795 57.6297 177.3913 48.081 168.3902 -71.8482 173.8803 -65.8105 53.9511 151.4636 31.3029 -86.4129 -91.4049 148.4344 30.7186 26.5832 -93.5775 148.7068 -22.3582 97.4156 -143.853 95.3544 -144.8718 -26.1404 -144.2022 -24.4284 94.303 -2.5671 -122.5793 118.2855 115.55 -4.4622 -123.5973 -122.9573 117.0305 -2.1046 36.1336 151.8494 -82.1982 152.7178 -91.5663 34.3861 -81.9496 33.7663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293628 0.000000 4.580132 4.015603 0.000000 2.475311 2.465000 2.380305 0.000000 1.439538 1.447155 3.773356 1.565389 0.000000 3.627118 3.304106 2.866233 1.548151 2.444904 0.000000 2.460198 2.449235 4.761582 2.526953 1.536116 2.471353 0.000000 3.530707 3.467091 4.357536 2.481777 2.459040 1.538406 1.536078 0.000000 3.371401 2.606720 1.445148 1.541779 2.542307 2.554400 3.739685 3.770046 0.000000 2.657826 3.667624 2.889881 1.528833 2.537745 2.542069 3.428505 3.300952 2.518896 0.000000 1.445400 2.367484 5.507976 3.635827 2.362311 4.792015 3.269040 4.616475 4.146715 4.005022 0.000000 2.368511 1.444843 5.193528 3.627219 2.368811 4.635100 3.277010 4.593711 3.748564 4.500918 1.534461 0.000000 4.334023 3.395517 2.782113 2.193534 2.988169 1.105092 3.024487 2.190154 2.578346 3.432058 5.305462 4.828015 0.000000 4.358931 4.333892 2.911268 2.199670 3.374485 1.102699 3.392368 2.204620 3.095603 2.611148 5.645024 5.632539 1.756856 0.000000 2.469626 3.193412 5.616648 3.267511 2.182366 3.328243 1.103399 2.199237 4.596120 3.776767 3.223959 3.639953 4.035056 4.082565 0.000000 3.156712 2.437363 5.308530 3.290503 2.176658 3.122465 1.104582 2.195614 4.212219 4.408594 3.557361 3.174340 3.332779 4.132673 1.773172 0.000000 3.837762 4.329560 4.912957 3.027948 3.104240 2.185253 2.183298 1.104746 4.469780 3.350717 5.052864 5.321676 3.042578 2.389747 2.346887 3.003228 0.000000 4.488134 4.041708 4.977991 3.394636 3.318973 2.192034 2.193477 1.102409 4.472958 4.347899 5.422992 5.194797 2.377889 2.765784 2.847982 2.359871 1.767554 0.000000 3.829438 2.333789 2.083294 2.205688 2.769003 2.818731 3.784897 3.896323 1.105662 3.494012 4.356477 3.569965 2.446314 3.549870 4.768588 3.965316 4.790125 4.376058 0.000000 3.257292 2.771878 2.087531 2.199447 2.866122 3.521174 4.299005 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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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13232 0.85934 0.93887 0.92696 1.02479 1.29218 1.12511 0.20771 0.41284 0.36178 1.13232 0.85936 0.93907 0.91983 1.02985 1.27473 1.13803 0.22553 0.39458 0.37909 1.13229 0.85954 0.94008 0.90807 1.02918 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0.26248 0.49897 0.16136 -2.6078 1.0916 0.8460 2.9509 -69.1910 -65.3515 -75.2168 -0.2531 1.8859 2.7974 0.7288 4.5683 -5.2970 -0.2531 1.8859 2.7974 -48.3843 18.9263 8.7584 3.9523 10.8808 3.2794 3.2844 3.5535 9.6337 9.9344 -1290.6949 -725.9418 -444.8572 22.8420 -33.0026 48.5309 7.3827 -33.1813 -7.0620 -300.5430 -273.2962 -176.6032 19.7486 13.5023 17.3392 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 0 156.09449999999998 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365662 0.000000 4.550705 4.183490 0.000000 2.564441 2.479735 2.425450 0.000000 1.486880 1.487610 3.833798 1.560415 0.000000 3.772330 3.003311 2.997509 1.556603 2.404457 0.000000 2.503267 2.505108 4.868455 2.475573 1.546841 2.494431 0.000000 3.756038 3.249105 4.482541 2.482813 2.474086 1.563906 1.561227 0.000000 3.251709 2.793698 1.477302 1.537901 2.566818 2.580608 3.841976 3.852700 0.000000 2.912551 3.823355 2.881308 1.550505 2.544147 2.561441 3.108288 3.145493 2.528641 0.000000 1.479879 2.346740 5.235966 3.585298 2.404769 4.738321 3.505930 4.803610 3.801518 4.231789 0.000000 2.367061 1.475312 5.381971 3.676038 2.360829 4.398177 3.229126 4.382236 3.914626 4.759296 1.539450 0.000000 4.242061 2.814139 3.141598 2.186548 2.797451 1.106028 3.041499 2.204061 2.676543 3.495514 4.912561 4.280099 0.000000 4.630441 4.064089 2.878927 2.211034 3.384413 1.102408 3.409423 2.237731 3.014275 2.711376 5.691222 5.464028 1.783159 0.000000 2.547580 3.382919 5.381942 2.990014 2.170187 3.225514 1.103536 2.222185 4.430940 3.076126 3.752114 3.848659 3.975590 3.952542 0.000000 2.982461 2.572161 5.724932 3.392478 2.188915 3.288426 1.104135 2.235228 4.589307 4.182681 3.598063 2.980041 3.552643 4.268275 1.781288 0.000000 4.311393 4.252761 4.918423 3.055565 3.244431 2.212012 2.204994 1.104724 4.505820 3.197411 5.535437 5.310839 3.059063 2.425626 2.359116 2.951105 0.000000 4.567019 3.603383 5.195052 3.381631 3.226091 2.211807 2.222008 1.103657 4.577705 4.220238 5.417618 4.706979 2.383102 2.819374 2.989406 2.401105 1.776106 0.000000 3.644303 2.415848 2.137339 2.176568 2.789425 2.792024 4.037832 4.031851 1.106437 3.492474 3.861420 3.587255 2.438887 3.380038 4.829040 4.565839 4.872634 4.525253 0.000000 2.971921 3.079346 2.136543 2.180343 2.828246 3.534977 4.281124 4.618078 1.112502 2.765560 3.346326 3.829313 3.714760 4.000744 4.709808 4.998487 5.229601 5.417995 1.808255 0.000000 3.218770 4.253109 3.847968 2.212972 2.831143 2.742651 2.819220 2.794983 3.502358 1.104770 4.666273 5.132999 3.812998 2.844511 2.509898 3.911643 2.522533 3.889169 4.355538 3.808041 0.000000 2.546432 4.027679 3.355399 2.197781 2.772062 3.516057 3.567880 3.998013 2.829149 1.104005 3.804569 4.668529 4.351507 3.784587 3.370831 4.559870 4.094406 5.074777 3.829660 2.610599 1.785861 0.000000 3.942665 4.621084 2.448295 2.173928 3.497434 2.887463 4.060488 3.765989 2.704496 1.102599 5.173728 5.670553 3.764225 2.627407 4.084312 5.141271 3.704898 4.778575 3.730576 3.030811 1.792007 1.796335 0.000000 2.098285 3.310733 6.263872 4.530106 3.261748 5.659785 4.071688 5.517152 4.857855 4.975334 1.102603 2.227373 5.899830 6.611309 4.098752 4.025993 6.160417 6.113971 4.963316 4.336327 5.269757 4.428026 5.966463 0.000000 2.130616 2.796432 4.932061 3.781199 2.983862 5.086121 4.329554 5.454211 3.561774 4.401741 1.107536 2.201305 5.194439 5.952563 4.616563 4.548079 6.195145 6.113109 3.624420 2.861037 5.051191 3.863910 5.191749 1.811459 0.000000 3.328220 2.087096 5.741245 4.401851 3.290894 5.080487 4.234471 5.237595 4.305991 5.593200 2.233900 1.100873 4.760815 6.125096 4.927805 3.929907 6.230785 5.454636 3.756604 4.176896 6.080735 5.490403 6.413099 2.836464 2.474203 0.000000 2.819537 2.136986 6.235509 4.277122 2.790684 4.776053 3.121019 4.391989 4.797718 5.282083 2.201411 1.108972 4.700729 5.869954 3.665963 2.530268 5.274886 4.572874 4.496377 4.804891 5.442052 5.247224 6.268163 2.466073 3.105893 1.812526 0.000000 5.196643 4.695761 0.989082 3.293577 4.571794 3.868510 5.719558 5.380765 2.027715 3.794940 5.677288 5.810642 3.818955 3.764733 6.276341 6.509325 5.875010 6.023545 2.386463 2.427256 4.802618 4.119951 3.336580 6.717209 5.206800 6.004206 6.749011 0.000000 1.2810720 0.8284678 0.6747914 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5297 LenP2D= 18532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.179089371952 -577.242139943099 -0.063050571147 -577.436365901157 -0.194225958058 -577.441530999016 -0.005165097859 -577.444626179569 -0.003095180553 -577.444677198264 -0.000051018695 -577.444684652928 -0.000007454664 -577.444717368226 -0.000032715298 -577.444717634300 -0.000000266073 -577.444717633628 0.000000000672 -577.444717686332 -0.000000052704 -577.444717688133 -0.000000001802 -577.444717688263 -0.000000000130 -577.444717688287 -0.000000000024 -577.444717688281 0.000000000006 -577.444717688 15 5.752567604540e+02 -2.981944427609e+03 1.013509265687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02597213e+00 4.29462539e-01 3.32859216e-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 8 8 8 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 0.009928646 0.004895399 -0.017372198 0.010201974 0.004911802 0.018484829 0.019673012 -0.005588270 -0.007249148 -0.005259320 -0.000579029 0.006820264 0.004731047 -0.005967217 -0.000474207 0.009514003 0.002377492 0.005773796 -0.004215741 -0.010436323 0.000244137 0.004160914 -0.012482668 -0.002521507 -0.002300970 -0.003202641 0.002709017 0.004841256 0.004632202 -0.006405541 -0.007817043 0.002134990 -0.012010651 -0.007592429 0.003622256 0.011569495 -0.002139137 0.000839282 0.001230598 0.000319517 0.000246895 -0.000400576 0.000264471 0.000871795 -0.001158167 0.000838919 0.002068369 0.001017332 0.000271987 0.000292024 -0.001118835 0.001079040 -0.001740688 0.000417686 -0.005376763 -0.001766370 -0.002165712 -0.007467665 0.001741716 -0.002433573 -0.000498064 -0.005514640 -0.003565030 -0.002179787 0.001916241 -0.000745692 0.003743448 -0.000391190 0.002267517 -0.007799522 0.001651558 0.002125843 -0.006729894 0.001612723 0.001817363 -0.006565609 0.001841937 -0.001786491 -0.007937236 0.001826289 -0.002123811 0.004310946 0.010186064 0.007053261 0.019673012 0.006038514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.459470282682 -577.459481979156 -0.000011696474 -577.459481936299 0.000000042857 -577.459482100723 -0.000000164425 -577.459482112217 -0.000000011494 -577.459482114490 -0.000000002273 -577.459482114544 -0.000000000054 -577.459482114548 -0.000000000004 -577.459482115 8 5.746470500297e+02 -2.968080011169e+03 1.006906178276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.771320 -18.765585 -18.748593 -9.993098 -9.954745 -9.952440 -9.928910 -9.903722 -9.886468 -9.885357 -9.877281 -9.864073 -0.981221 -0.913130 -0.893815 -0.763328 -0.684970 -0.676469 -0.612510 -0.599299 -0.569216 -0.563688 -0.507209 -0.474534 -0.453231 -0.446470 -0.427834 -0.416833 -0.408329 -0.396608 -0.382905 -0.363892 -0.359092 -0.339937 -0.331130 -0.318009 -0.306074 -0.300535 -0.295880 -0.289072 -0.285339 -0.275178 -0.260480 -0.256507 -0.218770 -0.205302 -0.202019 0.037564 0.043782 0.056298 0.081559 0.089528 0.102299 0.107800 0.117273 0.125481 0.128845 0.136157 0.143401 0.150149 0.152558 0.160824 0.167326 0.174476 0.186331 0.187106 0.193290 0.206375 0.211696 0.215632 0.222355 0.234622 0.240012 0.253692 0.271456 0.272632 0.276031 0.293185 0.300535 0.306195 0.314387 0.328709 0.333254 0.337359 0.358159 0.367624 0.383671 0.390701 0.402822 0.415644 0.420641 0.425753 0.435767 0.459189 0.460634 0.501954 0.507190 0.548473 0.563871 0.580106 0.611755 0.635477 0.660407 0.685438 0.728442 0.787354 0.801487 0.845048 0.874767 0.884354 0.897351 0.915040 0.925471 0.933141 0.947992 0.970838 0.990990 1.007467 1.045087 1.057702 1.071249 1.082348 1.094693 1.114548 1.144296 1.172464 1.173502 1.191703 1.199073 1.228512 1.241267 1.262382 1.288418 1.304175 1.347564 1.444918 1.526674 1.680244 1.791846 1.826462 22.435296 22.490503 22.577124 22.604017 22.618163 22.645245 22.670379 22.700314 22.721956 41.502519 41.574769 41.599957 29.116935 29.116732 29.119060 15.960371 15.958158 15.958506 15.958990 15.957581 15.956121 15.958559 15.957287 15.956020 2.245356 2.543938 2.776058 1.406129 1.620852 1.448876 1.485938 1.519202 1.656695 1.587241 1.391047 1.626584 1.253553 1.399124 1.529828 1.124254 1.297584 1.129493 1.290913 1.247818 1.217787 1.274913 1.456507 1.189215 1.627689 1.394999 1.831395 1.288606 1.527320 2.086868 1.452464 1.774189 2.242039 2.200780 2.203949 1.904418 1.507285 2.036994 1.415043 1.145406 1.153307 1.468218 1.239412 1.517949 1.348717 1.568400 1.535232 1.350548 1.413311 1.646299 1.344687 1.341571 1.574273 1.270493 1.348328 1.506230 1.428402 1.255966 1.466463 1.333758 1.386246 1.581053 1.452349 1.281846 1.564047 1.839065 1.193031 1.515979 1.839149 1.624019 2.033100 2.036797 1.636796 2.082090 1.833247 1.820374 1.645499 2.168152 2.376604 2.622409 1.374091 2.363510 2.435041 1.788251 2.089061 2.072866 2.069320 2.007117 2.009424 2.062825 2.187242 2.358776 2.338068 2.737886 2.693454 2.766829 2.974393 2.898389 2.920875 2.971864 2.772835 2.869661 2.977025 3.008260 3.029898 3.057214 2.715467 2.962811 2.654860 2.821618 2.795656 2.703020 2.675983 2.736753 2.709664 2.860632 2.699646 2.787639 2.677180 2.921123 3.016172 2.834140 3.123503 3.095671 3.026111 4.829983 5.353739 5.425887 57.410660 57.411566 57.383277 57.401503 57.404242 57.400501 57.399101 57.380795 57.387912 105.850430 105.843893 105.839688 5.746470500297D+02 PT6260.200S 2018-03-10T01:48:30.000+01:00 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 O O O 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 -0.281890 -0.292381 -0.451035 0.374166 0.267748 -0.477718 -0.480105 -0.473606 -0.440243 -0.777120 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0.31736 0.85763 -1.12546 1.14332 0.98991 -0.23036 0.09353 0.00113 -0.17224 0.41631 0.06371 0.05984 -0.08581 -0.01938 -0.00583 -0.02539 -0.15898 -0.02373 0.06419 -0.14101 0.09378 0.01514 -0.07634 -0.01284 0.08917 -0.23195 -0.38901 -0.52139 0.08253 0.07974 -0.05048 0.04963 -0.09373 -0.04744 0.00956 0.00221 -0.01786 -0.02881 -0.00874 -0.00881 0.00987 -0.02563 -0.02976 -0.00281 0.00040 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13242 0.85926 0.94561 0.93300 1.07796 1.20692 1.11489 0.28021 0.35853 0.37785 1.13244 0.85926 0.94603 0.94026 0.98829 1.31656 1.09237 0.21503 0.45841 0.35068 1.13236 0.85949 0.94339 0.92112 1.01822 1.12216 1.29373 0.33180 0.35372 0.48887 1.17437 0.81388 0.72755 0.50460 0.84060 0.86641 0.87216 -0.06523 -0.05956 -0.02453 1.17473 0.81359 0.76283 0.51703 0.86306 0.88238 0.65627 -0.00829 0.06944 -0.00916 1.17431 0.81418 0.72370 0.64662 0.91539 0.83375 0.90463 0.21027 0.07711 0.18284 1.17428 0.81415 0.72521 0.62229 0.89181 0.84774 0.92899 0.15022 0.08748 0.25934 1.17431 0.81427 0.72313 0.61991 0.85042 0.88854 0.91094 0.10378 0.14824 0.19532 1.17442 0.81411 0.74183 0.64873 0.70564 0.91346 0.95865 0.04698 0.17703 0.25011 1.17422 0.81427 0.72144 0.72143 0.93100 0.92411 0.85934 0.23603 0.23661 0.14590 1.17443 0.81417 0.74915 0.60101 0.82485 0.89906 0.86112 0.14042 0.14191 0.10378 1.17442 0.81414 0.75000 0.60615 0.74277 0.93675 0.90946 0.08447 0.18388 0.13854 0.51451 0.26953 0.51417 0.25029 0.51158 0.24007 0.51324 0.27220 0.51613 0.26406 0.51580 0.27182 0.51422 0.25607 0.51553 0.29023 0.51347 0.27049 0.50910 0.25870 0.50737 0.24137 0.51394 0.26274 0.51520 0.27879 0.51418 0.25207 0.51442 0.27851 0.49149 0.16678 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 O O O 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 -0.286653 -0.299315 -0.464852 0.349750 0.278105 -0.482809 -0.501506 -0.428854 -0.430960 -0.764358 -0.309892 -0.340598 0.215962 0.235537 0.248354 0.214563 0.219807 0.212374 0.229717 0.194237 0.216040 0.232207 0.251264 0.223316 0.206006 0.233755 0.207069 0.341736 0.00000 -9.56156971e-01 4.47833940e-01 4.16909397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4303 1.1383 1.0597 2.8853 -68.8846 -64.7170 -76.5483 -0.9012 -0.1008 3.6161 1.1654 5.3329 -6.4983 -0.9012 -0.1008 3.6161 -50.5093 19.9002 8.3261 6.2956 10.9405 8.5728 2.2560 1.5474 9.6697 7.7954 -1264.0731 -747.9057 -430.8678 3.1746 3.7109 59.2713 17.8014 -1.2706 3.6643 -301.3587 -279.3275 -188.4404 20.6823 21.5089 7.5122 0 -577.4594821 6.234E-9 2.375E-5 0.86643,3.9649112,-4.8313411,-0.6700291,-0.0749538,2.6884932 C01 [X(C9H16O3)] -0.956157 0.4478339 0.4169094 @ -0.000012163 0.000012891 -0.000043266 0.000013962 -0.000012589 0.000002595 0.000009181 0.000059737 -0.000075241 -0.000010731 -0.000020257 -0.000005042 -0.000074274 0.000073953 0.000059975 0.000012161 -0.000013291 -0.000006412 0.000018635 0.000003092 -0.000007072 -0.000005530 0.000000115 -0.000010133 -0.000020462 -0.000035528 0.000007895 -0.000003437 0.000004733 0.000032995 -0.000028590 -0.000064318 0.000009130 0.000032684 0.000046315 0.000004022 0.000009308 0.000005436 0.000004720 0.000001787 0.000002545 0.000002855 -0.000008544 -0.000006851 0.000003838 0.000014750 0.000000559 0.000000810 0.000004599 0.000008517 0.000012994 -0.000001277 -0.000006822 -0.000000881 -0.000016702 0.000019840 -0.000008688 0.000003868 -0.000016919 -0.000014627 -0.000001007 0.000002208 0.000003316 0.000002054 -0.000002482 0.000001516 -0.000002104 0.000000547 -0.000015835 0.000014751 -0.000014678 -0.000007788 0.000011967 0.000001884 0.000034862 0.000017440 -0.000003233 -0.000018566 0.000010193 -0.000004541 -0.000007603 0.000007482 -0.000040868 0.000039629 156.09449999999998 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000274466 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3679.inp" -scrdir="/scratch/" chk=000274466-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274466 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 16 16 16 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 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 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 (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| 0.000240 0.000054 0.014053 0.004114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.0673377018 152 352 152 47 47 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 28 28 28 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 0 156.09449999999998 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365662 0.000000 4.550706 4.183490 0.000000 2.564440 2.479735 2.425451 0.000000 1.486881 1.487610 3.833798 1.560415 0.000000 3.772330 3.003311 2.997508 1.556603 2.404457 0.000000 2.503267 2.505107 4.868454 2.475572 1.546841 2.494431 0.000000 3.756038 3.249105 4.482541 2.482813 2.474085 1.563906 1.561226 0.000000 3.251709 2.793699 1.477303 1.537901 2.566818 2.580608 3.841976 3.852700 0.000000 2.912551 3.823355 2.881308 1.550506 2.544147 2.561441 3.108287 3.145493 2.528641 0.000000 1.479879 2.346740 5.235967 3.585298 2.404770 4.738321 3.505930 4.803609 3.801518 4.231789 0.000000 2.367061 1.475311 5.381970 3.676037 2.360829 4.398176 3.229125 4.382235 3.914626 4.759296 1.539450 0.000000 4.242061 2.814140 3.141597 2.186547 2.797451 1.106027 3.041499 2.204061 2.676543 3.495514 4.912561 4.280099 0.000000 4.630442 4.064089 2.878927 2.211034 3.384413 1.102409 3.409423 2.237732 3.014275 2.711376 5.691223 5.464028 1.783159 0.000000 2.547580 3.382919 5.381943 2.990014 2.170187 3.225514 1.103536 2.222185 4.430940 3.076126 3.752113 3.848658 3.975590 3.952542 0.000000 2.982461 2.572161 5.724932 3.392478 2.188915 3.288425 1.104136 2.235228 4.589307 4.182681 3.598063 2.980040 3.552643 4.268276 1.781288 0.000000 4.311394 4.252761 4.918423 3.055565 3.244431 2.212012 2.204994 1.104724 4.505820 3.197410 5.535437 5.310839 3.059062 2.425627 2.359117 2.951105 0.000000 4.567019 3.603383 5.195052 3.381631 3.226091 2.211808 2.222008 1.103657 4.577705 4.220237 5.417618 4.706979 2.383103 2.819374 2.989406 2.401105 1.776106 0.000000 3.644303 2.415848 2.137339 2.176568 2.789425 2.792024 4.037832 4.031851 1.106437 3.492474 3.861420 3.587254 2.438887 3.380038 4.829041 4.565838 4.872635 4.525253 0.000000 2.971921 3.079347 2.136543 2.180343 2.828246 3.534976 4.281124 4.618077 1.112501 2.765560 3.346326 3.829313 3.714760 4.000743 4.709809 4.998487 5.229601 5.417995 1.808255 0.000000 3.218770 4.253109 3.847968 2.212972 2.831142 2.742651 2.819219 2.794983 3.502358 1.104770 4.666272 5.132998 3.812998 2.844512 2.509898 3.911643 2.522533 3.889168 4.355538 3.808041 0.000000 2.546432 4.027678 3.355399 2.197781 2.772061 3.516057 3.567880 3.998013 2.829149 1.104006 3.804569 4.668528 4.351507 3.784588 3.370831 4.559870 4.094406 5.074777 3.829660 2.610599 1.785861 0.000000 3.942665 4.621085 2.448295 2.173929 3.497434 2.887463 4.060487 3.765989 2.704496 1.102599 5.173728 5.670553 3.764225 2.627407 4.084312 5.141271 3.704898 4.778575 3.730576 3.030811 1.792007 1.796335 0.000000 2.098285 3.310733 6.263873 4.530106 3.261748 5.659785 4.071688 5.517151 4.857855 4.975334 1.102603 2.227373 5.899831 6.611309 4.098752 4.025993 6.160417 6.113971 4.963316 4.336328 5.269757 4.428025 5.966463 0.000000 2.130615 2.796431 4.932062 3.781199 2.983862 5.086121 4.329553 5.454210 3.561774 4.401741 1.107536 2.201305 5.194439 5.952563 4.616563 4.548078 6.195145 6.113109 3.624420 2.861037 5.051190 3.863909 5.191748 1.811459 0.000000 3.328220 2.087096 5.741245 4.401851 3.290895 5.080488 4.234471 5.237595 4.305991 5.593200 2.233900 1.100874 4.760816 6.125096 4.927806 3.929907 6.230786 5.454637 3.756604 4.176896 6.080735 5.490402 6.413099 2.836464 2.474203 0.000000 2.819536 2.136985 6.235509 4.277121 2.790684 4.776053 3.121019 4.391988 4.797717 5.282082 2.201410 1.108971 4.700729 5.869954 3.665962 2.530268 5.274886 4.572874 4.496377 4.804891 5.442052 5.247223 6.268163 2.466073 3.105892 1.812526 0.000000 5.196644 4.695762 0.989082 3.293577 4.571794 3.868510 5.719557 5.380765 2.027715 3.794941 5.677288 5.810641 3.818955 3.764733 6.276341 6.509326 5.875010 6.023546 2.386463 2.427255 4.802618 4.119951 3.336580 6.717209 5.206800 6.004206 6.749011 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,8,6,7,11,12,9,4,5,3,1,2/E:(5,6)(11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s5;s6s7;s3s4;s4;s1;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2810722 0.8284678 0.6747915 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= 5460 NPrTT= 27328 LenC2= 5297 LenP2D= 18532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.209735366734 -577.264880497354 -0.055145130620 -577.449161105505 -0.184280608151 -577.455812267612 -0.006651162107 -577.459375042951 -0.003562775338 -577.459451072259 -0.000076029309 -577.459458468562 -0.000007396303 -577.459473276394 -0.000014807832 -577.459473539628 -0.000000263234 -577.459473564600 -0.000000024972 -577.459473656068 -0.000000091469 -577.459473659940 -0.000000003872 -577.459473660122 -0.000000000181 -577.459473660142 -0.000000000020 -577.459473660142 -0.000000000001 -577.459473660 15 5.746471259795e+02 -2.968080072852e+03 1.006906135511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 9.17D+01 1.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 1.90D+01 6.52D-01. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 2.96D-02 2.63D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 8.91D-06 2.82D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 5.61D-10 3.69D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 5.94D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.188 3.635 103.122 0.884 1.153 89.182 168.056 6.296 154.732 0.384 3.609 153.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.100S 2018-03-10T02:27:15.000+01:00 -18.77132 -18.76559 -18.74860 -9.99310 -9.95475 -9.95244 -9.92891 -9.90372 -9.88647 -9.88535 -9.87728 -9.86407 -0.98122 -0.91313 -0.89382 -0.76332 -0.68497 -0.67647 -0.61251 -0.59930 -0.56922 -0.56369 -0.50721 -0.47453 -0.45323 -0.44647 -0.42784 -0.41683 -0.40833 -0.39661 -0.38290 -0.36389 -0.35909 -0.33994 -0.33113 -0.31801 -0.30607 -0.30053 -0.29588 -0.28907 -0.28534 -0.27518 -0.26048 -0.25651 -0.21877 -0.20530 -0.20202 0.03756 0.04378 0.05630 0.08156 0.08953 0.10230 0.10780 0.11727 0.12548 0.12884 0.13616 0.14340 0.15015 0.15255 0.16082 0.16733 0.17447 0.18633 0.18711 0.19329 0.20637 0.21170 0.21563 0.22236 0.23461 0.24001 0.25369 0.27145 0.27263 0.27603 0.29319 0.30054 0.30619 0.31439 0.32871 0.33325 0.33736 0.35819 0.36763 0.38368 0.39070 0.40282 0.41565 0.42064 0.42576 0.43577 0.45919 0.46064 0.50196 0.50719 0.54846 0.56387 0.58010 0.61176 0.63552 0.66042 0.68547 0.72843 0.78735 0.80148 0.84506 0.87477 0.88435 0.89735 0.91504 0.92547 0.93314 0.94799 0.97084 0.99098 1.00747 1.04509 1.05770 1.07125 1.08235 1.09469 1.11455 1.14430 1.17247 1.17350 1.19172 1.19907 1.22851 1.24127 1.26238 1.28841 1.30419 1.34758 1.44492 1.52668 1.68023 1.79184 1.82645 22.43530 22.49050 22.57712 22.60402 22.61816 22.64525 22.67038 22.70032 22.72196 41.50251 41.57477 41.59996 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 O O O 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 -0.286633 -0.299338 -0.464837 0.350205 0.277952 -0.482976 -0.501485 -0.428724 -0.431094 -0.764470 -0.309927 -0.340561 0.215965 0.235546 0.248332 0.214547 0.219758 0.212346 0.229735 0.194285 0.216026 0.232215 0.251273 0.223318 0.206018 0.233734 0.207057 0.341734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.286633 -0.299338 -0.123103 0.350205 0.277952 -0.031466 -0.038607 0.003380 -0.007074 -0.064955 0.119409 0.100229 0.00000 -9.44013670e-01 -4.77687733e-01 -4.11429428e-01 1.12187709e+02 3.63523175e+00 1.03122017e+02 8.84422277e-01 1.15337464e+00 8.91819905e+01 -12.6142 -0.0011 -0.0007 -0.0005 9.4107 12.7338 49.0542 84.0177 94.7541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0296 83.8534 94.7065 127.1192 169.1621 197.2779 212.3768 221.4764 251.3245 290.0133 310.5135 330.7084 360.5958 414.0923 449.9965 535.0281 612.9824 617.0464 675.9915 706.4219 744.2350 800.8272 854.6100 862.6728 900.9117 915.1838 925.8583 946.3189 958.7540 969.7221 982.1785 983.8113 1009.7617 1042.2713 1056.1895 1098.3792 1101.8880 1123.8922 1154.5278 1161.7996 1169.4830 1184.4649 1201.8011 1215.6514 1238.2935 1249.6057 1268.1359 1301.1365 1306.8858 1316.6813 1320.2528 1327.2879 1374.4559 1397.8114 1457.2574 1464.5920 1466.2278 1471.6434 1478.0702 1481.2522 1482.4785 1488.6598 2938.2795 2976.7141 2987.5745 2990.8255 3005.4914 3010.9564 3024.6273 3028.3332 3058.7649 3079.2130 3081.0198 3082.9009 3092.2218 3099.9674 3103.9959 3577.9257 3.2675 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