Gaussian 09 GINC-KIMIK2026 CBGUSER 000140306 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7764.inp" -scrdir="/scratch/" chk=000140306.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 3 6 8 11 7 10 12 6 7 9 13 8 9 10 14 15 16 17 18 19 20 21 22 1.2196 1.5662 1.5356 1.5395 1.0929 1.5313 1.5116 1.0898 1.5286 1.5418 1.5656 1.0933 1.5295 1.5525 1.5025 1.0906 1.0946 1.0967 1.0955 1.0962 1.0976 1.0948 1.0962 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 6 6 8 2 2 2 7 7 10 6 6 6 7 7 9 8 8 8 9 9 10 2 2 2 4 4 15 3 3 3 4 4 17 2 2 2 5 5 19 4 4 4 5 5 21 1 1 3 2 2 2 2 2 2 3 3 3 3 3 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 6 8 11 8 11 11 7 10 12 10 12 12 7 9 13 9 13 13 9 10 14 10 14 14 4 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 3 5 5 104.5117 104.6973 114.1922 107.6579 112.339 112.753 104.7392 101.3116 115.6362 103.2521 117.0572 112.9572 99.3438 109.2521 112.9336 110.4668 112.6141 111.5994 111.19 96.2086 114.1349 105.5917 114.6011 113.3696 100.8748 113.3747 110.5897 112.9425 110.9313 108.0532 100.9794 113.5582 110.7563 112.0009 110.9282 108.5078 102.0618 110.1163 113.0091 110.9408 112.5178 108.1417 111.7245 109.3497 108.9062 109.4117 109.5705 107.793 126.0932 126.1264 107.5984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 6 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 2 2 2 10 10 10 12 12 12 2 2 7 7 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 10 12 7 10 12 7 10 12 4 15 16 4 15 16 4 15 16 5 19 20 5 19 20 5 19 20 4 17 18 4 17 18 4 17 18 1 5 1 5 1 5 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 5 21 22 5 21 22 5 21 22 2 19 20 2 19 20 2 19 20 4 21 22 4 21 22 4 21 22 1 3 1 3 1 3 0.9529 108.0717 -129.4354 -112.1149 -4.9961 117.4968 124.0934 -128.7878 -6.2949 -32.3947 -153.4228 85.0424 78.5476 -42.4805 -164.0153 -156.7284 82.2435 -39.2912 35.0933 -82.7777 156.1715 -75.7223 166.4068 45.356 159.8028 41.9319 -79.1189 30.558 150.6171 -86.9996 -75.1255 44.9336 167.3169 160.1066 -79.8343 42.549 156.6456 -28.0285 -95.0741 80.2518 32.319 -152.3551 51.6089 172.9425 -65.5776 -64.0381 57.2956 178.7755 171.1308 -67.5355 53.9444 -51.0367 -172.2012 66.3951 63.677 -57.4875 -178.8912 -170.7945 68.041 -53.3627 53.9277 -67.3444 175.0995 -54.3675 -175.6397 66.8042 179.5328 58.2606 -59.2955 59.3182 176.598 -62.0997 -50.0808 67.1989 -171.4988 -169.1563 -51.8765 69.4258 -51.5763 69.6599 -172.3619 51.6384 172.8746 -69.1472 177.1377 -61.6261 56.3521 -135.3717 49.3044 110.559 -64.7649 -15.6979 168.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3531 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.00882 0.01099 0.01311 0.01473 0.02389 0.02841 0.03327 0.03642 0.04079 0.04365 0.04486 0.04529 0.04755 0.04939 0.05228 0.05251 0.05412 0.05602 0.06009 0.06354 0.06444 0.06558 0.06630 0.07045 0.07186 0.07730 0.07891 0.08095 0.08758 0.08928 0.09230 0.10134 0.12151 0.14908 0.20839 0.21712 0.24510 0.24743 0.25229 0.25402 0.25670 0.26233 0.28053 0.28896 0.29317 0.30834 0.33902 0.33985 0.34053 0.34089 0.34122 0.34179 0.34247 0.34291 0.34418 0.34493 0.34778 0.35094 0.92617 RFO step: Lambda=-1.75185074D-06. 1 2 0.00083717 0.00000065 0.00000378 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.36916 2.99780 2.94470 2.96068 2.08192 2.97421 2.90442 2.07900 2.93323 2.93395 2.95293 2.08819 2.93665 2.97677 2.90023 2.08186 2.08881 2.09081 2.08929 2.08989 2.09108 2.08782 2.09382 2.09243 1.82339 1.81609 1.97664 1.87566 1.98500 1.97267 1.82944 1.81519 2.02997 1.79236 1.98999 1.98160 1.74584 1.91694 1.98316 1.91556 1.97031 1.92477 1.91168 1.71963 2.01599 1.88338 1.94744 1.97026 1.75815 1.95660 1.95319 1.98516 1.92482 1.88531 1.75476 1.95876 1.93697 1.99002 1.93731 1.88493 1.76672 1.95410 1.95408 1.92872 1.97326 1.88657 1.94985 1.91635 1.91916 1.89430 1.90845 1.87399 2.22881 2.23972 1.81439 0.03302 1.90878 -2.18189 -1.93209 -0.05634 2.13618 2.20221 -2.20522 -0.01271 -0.57237 -2.68918 1.47255 1.34975 -0.76706 -2.88851 -2.73619 1.43019 -0.69127 0.58208 -1.47251 2.68875 -1.34506 2.88353 0.76160 2.73356 0.67897 -1.44296 0.51810 2.63964 -1.53265 -1.37437 0.74716 2.85806 2.75740 -1.40425 0.70665 2.66238 -0.50236 -1.71753 1.40091 0.43948 -2.72526 0.90963 3.00610 -1.15610 -1.10416 0.99231 3.11330 3.01388 -1.17284 0.94816 -0.88223 -2.98148 1.16827 1.13260 -0.96664 -3.10008 -2.99573 1.18820 -0.94523 0.96488 -1.13771 3.08726 -0.93822 -3.04081 1.18416 -3.11956 1.06104 -0.99718 1.08068 -3.12956 -1.01239 -0.88330 1.18965 -2.97637 -2.98614 -0.91319 1.20398 -0.95213 1.16330 -3.08068 0.90245 3.01788 -1.22610 3.07656 -1.09120 0.94800 -2.29894 0.86600 1.99786 -1.12038 -0.16250 3.00244 -0.00057 0.00018 -0.00012 0.00009 0.00001 -0.00005 -0.00024 -0.00007 0.00006 -0.00006 0.00019 -0.00005 0.00022 -0.00010 -0.00006 -0.00009 -0.00010 0.00002 -0.00003 -0.00006 -0.00003 -0.00003 -0.00009 -0.00004 -0.00001 -0.00005 0.00008 0.00008 -0.00004 -0.00005 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00006 -0.00001 0.00001 -0.00005 -0.00004 0.00009 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00006 0.00004 0.00003 -0.00004 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00001 0.00008 -0.00018 0.00010 0.00000 -0.00003 -0.00001 -0.00006 -0.00009 -0.00007 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00003 0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00007 -0.00007 0.00004 -0.00004 0.00006 0.00003 0.00003 0.00001 0.00006 0.00007 0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00005 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00005 0.00006 0.00000 0.00000 0.00010 0.00003 0.00003 -0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00005 -0.00006 0.00007 -0.00004 -0.00001 -0.00012 -0.00027 0.00056 -0.00008 -0.00061 -0.00006 -0.00065 -0.00007 -0.00021 -0.00006 0.00033 0.00030 -0.00013 0.00044 -0.00020 -0.00023 -0.00024 -0.00009 -0.00007 -0.00006 -0.00010 -0.00004 -0.00003 -0.00008 -0.00010 0.00014 -0.00012 0.00062 0.00014 -0.00054 -0.00019 -0.00016 0.00037 -0.00036 -0.00014 0.00100 -0.00071 0.00005 -0.00029 -0.00023 0.00019 -0.00002 0.00028 0.00046 0.00056 -0.00055 -0.00095 0.00082 -0.00045 -0.00007 0.00035 -0.00018 0.00004 0.00003 -0.00016 -0.00007 0.00029 0.00021 -0.00020 -0.00020 -0.00002 -0.00012 -0.00036 0.00011 0.00002 0.00060 -0.00024 -0.00005 -0.00017 -0.00035 0.00059 -0.00008 0.00008 0.00006 0.00008 -0.00011 -0.00094 -0.00101 -0.00186 -0.00110 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1.94913 1.96952 1.75824 1.95712 1.95295 1.98506 1.92486 1.88503 1.75483 1.95943 1.93661 1.98915 1.93766 1.88507 1.76677 1.95339 1.95478 1.92848 1.97400 1.88606 1.94991 1.91671 1.91836 1.89495 1.90807 1.87413 2.22903 2.23888 1.81508 0.03312 1.90852 -2.18242 -1.93285 -0.05745 2.13479 2.20165 -2.20614 -0.01389 -0.57299 -2.68998 1.47193 1.34897 -0.76803 -2.88930 -2.73770 1.42849 -0.69278 0.58270 -1.47133 2.69061 -1.34441 2.88475 0.76350 2.73524 0.68121 -1.44004 0.51856 2.63942 -1.53249 -1.37397 0.74690 2.85817 2.75770 -1.40462 0.70666 2.66028 -0.50141 -1.72001 1.40149 0.43781 -2.72388 0.91043 3.00753 -1.15507 -1.10342 0.99368 3.11426 3.01388 -1.17221 0.94837 -0.88292 -2.98259 1.16736 1.13204 -0.96763 -3.10087 -2.99525 1.18826 -0.94498 0.96490 -1.13878 3.08628 -0.93776 -3.04144 1.18362 -3.11961 1.05989 -0.99823 1.08021 -3.13092 -1.01408 -0.88318 1.18887 -2.97747 -2.98472 -0.91266 1.20418 -0.95219 1.16415 -3.07950 0.90200 3.01834 -1.22531 3.07595 -1.09090 0.94863 -2.29653 0.86532 2.00040 -1.12094 -0.16127 3.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000571 0.000071 0.003049 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.501384e-06 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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 3 6 8 11 7 10 12 6 7 9 13 8 9 10 14 15 16 17 18 19 20 21 22 1.2537 1.5864 1.5583 1.5667 1.1017 1.5739 1.537 1.1002 1.5522 1.5526 1.5626 1.105 1.554 1.5752 1.5347 1.1017 1.1053 1.1064 1.1056 1.1059 1.1066 1.1048 1.108 1.1073 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 6 6 8 2 2 2 7 7 10 6 6 6 7 7 9 8 8 8 9 9 10 2 2 2 4 4 15 3 3 3 4 4 17 2 2 2 5 5 19 4 4 4 5 5 21 1 1 3 2 2 2 2 2 2 3 3 3 3 3 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 6 8 11 8 11 11 7 10 12 10 12 12 7 9 13 9 13 13 9 10 14 10 14 14 4 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 3 5 5 104.4724 104.0543 113.253 107.4676 113.7324 113.0254 104.8191 104.0027 116.3088 102.6947 114.0182 113.5375 100.0295 109.8327 113.6265 109.7533 112.8905 110.2814 109.5309 98.5275 115.5076 107.91 111.5799 112.8879 100.7345 112.1049 111.9098 113.7411 110.284 108.0204 100.5404 112.2288 110.9801 114.0196 110.9995 107.9988 101.2255 111.9616 111.9603 110.5077 113.0594 108.0928 111.7184 109.799 109.9596 108.5356 109.3463 107.3716 127.7015 128.3266 103.9569 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 6 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 2 2 2 10 10 10 12 12 12 2 2 7 7 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 10 12 7 10 12 7 10 12 4 15 16 4 15 16 4 15 16 5 19 20 5 19 20 5 19 20 4 17 18 4 17 18 4 17 18 1 5 1 5 1 5 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 5 21 22 5 21 22 5 21 22 2 19 20 2 19 20 2 19 20 4 21 22 4 21 22 4 21 22 1 3 1 3 1 1.8921 109.3651 -125.0129 -110.7008 -3.2278 122.3942 126.1771 -126.3499 -0.728 -32.7946 -154.0787 84.371 77.3349 -43.9492 -165.4995 -156.7722 81.9438 -39.6066 33.3507 -84.3688 154.0538 -77.0665 165.214 43.6366 156.6214 38.9019 -82.6754 29.6852 151.2403 -87.8144 -78.7458 42.8093 163.7546 157.9874 -80.4574 40.4879 152.5433 -28.7831 -98.4073 80.2663 25.1803 -156.1461 52.1178 172.2366 -66.2394 -63.2637 56.8551 178.3791 172.6826 -67.1986 54.3254 -50.5481 -170.8263 66.9371 64.8935 -55.3847 -177.6213 -171.643 68.0789 -54.1577 55.2837 -65.1857 176.8872 -53.7562 -174.2257 67.8472 -178.7377 60.7929 -57.1342 61.9184 -179.3104 -58.0057 -50.6094 68.1617 -170.5336 -171.0931 -52.322 68.9828 -54.5532 66.6519 -176.5102 51.7065 172.9116 -70.2505 176.2736 -62.5213 54.3167 -131.7195 49.6183 114.4691 -64.1931 -9.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 124.09570000000001 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542160 0.000000 2.438125 1.566228 0.000000 3.865521 2.362318 2.370943 0.000000 2.430224 2.386093 2.432234 2.580818 0.000000 4.481869 1.535596 2.452846 1.528647 2.950227 0.000000 3.180401 2.453256 1.531335 1.541773 2.986300 2.340753 0.000000 3.333545 1.539452 2.458954 2.963016 1.529525 2.482360 3.402438 0.000000 3.347378 2.820889 2.850307 1.565585 1.552496 2.523100 2.552674 2.542898 0.000000 1.219649 2.380463 1.511560 2.833302 1.502532 3.290167 2.385587 2.257019 2.433475 0.000000 4.270050 1.092921 2.247332 3.328452 3.359945 2.197343 3.258844 2.205863 3.903618 3.221945 0.000000 2.712291 2.262269 1.089842 3.373611 3.364696 3.301482 2.247454 3.229646 3.928081 2.181204 2.488047 0.000000 4.781765 3.365365 3.369505 1.093305 3.537049 2.198762 2.206514 3.977952 2.215073 3.844972 4.243422 4.296843 0.000000 2.668089 3.387825 3.410653 3.559076 1.090649 3.978551 3.986032 2.212046 2.238200 2.178798 4.274150 4.239364 4.416560 0.000000 5.201704 2.211301 3.407940 2.199844 3.255167 1.094573 3.352460 2.631633 2.774735 3.989468 2.728872 4.283263 2.631542 4.128227 0.000000 5.194507 2.178353 2.904704 2.176524 3.973912 1.096675 2.605221 3.435834 3.492598 4.061843 2.435057 3.503180 2.520875 5.030492 1.773355 0.000000 2.954263 3.399931 2.210484 2.200637 3.293900 3.344327 1.095542 4.090409 2.798153 2.538454 4.249351 2.771713 2.629224 4.118679 4.277593 3.657234 0.000000 4.102331 2.925226 2.176328 2.187709 4.006216 2.616424 1.096187 4.172834 3.515228 3.360709 3.456235 2.522263 2.524608 5.040306 3.667850 2.398516 1.778838 0.000000 3.354124 2.176472 2.884611 3.965631 2.178146 3.436959 4.132508 1.097638 3.503441 2.537650 2.450815 3.355002 5.016781 2.527468 3.618445 4.272405 4.757362 4.871549 0.000000 4.341958 2.210407 3.419857 3.323572 2.195553 2.646610 4.133835 1.094751 2.836882 3.270988 2.712959 4.230339 4.176028 2.653422 2.323598 3.612547 4.870260 4.840745 1.775273 0.000000 4.318816 3.365431 3.779814 2.188611 2.177882 2.814467 3.496576 2.859562 1.096214 3.393890 4.367651 4.866658 2.536077 2.588212 2.626752 3.805539 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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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13246 0.85920 0.97574 0.83155 1.08829 1.13875 1.17248 0.21169 0.35896 0.38300 1.17431 0.81414 0.72200 0.56266 0.85849 0.85253 0.91412 0.02529 0.02580 0.19175 1.17425 0.81406 0.72510 0.57989 0.88443 0.87117 0.90385 0.07476 0.08572 0.18481 1.17432 0.81415 0.72373 0.56758 0.87727 0.86217 0.88038 0.12308 0.07008 0.04787 1.17424 0.81408 0.72610 0.57668 0.90175 0.88251 0.87696 0.12902 0.11214 0.05782 1.17427 0.81416 0.72431 0.63344 0.89018 0.91188 0.87506 0.13081 0.24218 0.12648 1.17428 0.81415 0.72600 0.64031 0.89508 0.89472 0.88242 0.20242 0.12723 0.14186 1.17426 0.81416 0.72311 0.63951 0.90689 0.89367 0.87764 0.23606 0.13907 0.12636 1.17429 0.81420 0.72392 0.62673 0.87607 0.89965 0.88645 0.12779 0.17011 0.15910 1.17463 0.81363 0.79452 0.33855 0.87056 0.79566 0.80513 0.06407 0.13636 0.11673 0.52449 0.22289 0.51887 0.20195 0.52252 0.23739 0.51891 0.20776 0.52008 0.24982 0.52022 0.25836 0.51800 0.22786 0.51842 0.25525 0.51879 0.24451 0.51936 0.24176 0.51783 0.25974 0.51780 0.25408 3.4091 -0.8182 0.0023 3.5059 -69.5962 -57.9187 -57.0831 3.2440 -0.2328 0.3299 -8.0635 3.6139 4.4496 3.2440 -0.2328 0.3299 18.8964 1.9709 3.7305 -2.6358 -6.8223 0.4540 -5.1622 1.5072 -0.3374 1.1709 -718.3402 -431.3964 -353.1952 19.2913 -2.6322 -2.6652 1.5830 -1.3791 0.0952 -174.3433 -161.5717 -127.8297 1.6273 0.2160 -0.7798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644931 0.000000 2.508137 1.586370 0.000000 4.012137 2.395525 2.404498 0.000000 2.512692 2.411952 2.419810 2.597094 0.000000 4.623217 1.558268 2.486028 1.552199 2.996687 0.000000 3.287361 2.504169 1.573883 1.552579 2.979686 2.378912 0.000000 3.435978 1.566727 2.485623 2.988532 1.554009 2.519617 3.445836 0.000000 3.500912 2.847628 2.869898 1.562624 1.575236 2.548910 2.547979 2.555988 0.000000 1.253705 2.461444 1.536950 2.916426 1.534734 3.391800 2.429504 2.340441 2.514695 0.000000 4.334490 1.101705 2.260595 3.378953 3.388146 2.241388 3.321591 2.240236 3.941738 3.281057 0.000000 2.777492 2.296509 1.100161 3.391161 3.389617 3.320393 2.257657 3.303444 3.959179 2.218802 2.509082 0.000000 4.935008 3.415586 3.420783 1.105023 3.555638 2.237235 2.228507 4.009735 2.204529 3.929805 4.318601 4.325502 0.000000 2.745657 3.437177 3.420594 3.559753 1.101674 4.028424 3.975651 2.259009 2.229710 2.210040 4.332730 4.299707 4.405114 0.000000 5.354501 2.224030 3.443523 2.238891 3.320503 1.105350 3.401271 2.655940 2.818817 4.102861 2.760669 4.311856 2.684911 4.194120 0.000000 5.333250 2.222388 2.951133 2.196405 4.024514 1.106409 2.646309 3.495427 3.516857 4.163180 2.511082 3.519947 2.556242 5.087270 1.789581 0.000000 3.032453 3.449794 2.239652 2.242831 3.275302 3.401464 1.105605 4.127125 2.810690 2.544101 4.303994 2.769394 2.684270 4.082778 4.349635 3.715824 0.000000 4.197020 2.990130 2.224093 2.205493 4.016481 2.662849 1.105924 4.236511 3.521186 3.407690 3.541366 2.518479 2.555333 5.048087 3.727002 2.447866 1.789150 0.000000 3.449942 2.230653 2.951002 4.015370 2.200966 3.493797 4.215627 1.106550 3.528146 2.629278 2.505380 3.492088 5.070962 2.576920 3.645230 4.360991 4.825591 4.979178 0.000000 4.457019 2.229328 3.442053 3.314064 2.231716 2.654366 4.154255 1.104825 2.820506 3.359164 2.761358 4.299461 4.165661 2.711886 2.313300 3.646340 4.889834 4.883260 1.790092 0.000000 4.463845 3.370316 3.794688 2.200540 2.195156 2.831103 3.509677 2.831407 1.107999 3.469632 4.386749 4.894503 2.548229 2.569284 2.655714 3.827969 3.858715 4.371862 3.830295 2.651561 0.000000 3.495519 3.799008 3.437179 2.202068 2.205231 3.512429 2.854693 3.514323 1.107268 2.832051 4.900196 4.446485 2.527051 2.530204 3.855208 4.366497 2.678994 3.845685 4.372392 3.852556 1.785021 0.000000 2.1571984 1.4638056 1.3632199 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= 123 123 123 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3523 LenP2D= 13247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.580624711129 -424.659252734296 -0.078628023167 -424.765158369776 -0.105905635480 -424.464215189100 0.300943180676 -424.763729509335 -0.299514320235 -424.798713316876 -0.034983807541 -424.798764334626 -0.000051017750 -424.798776559713 -0.000012225087 -424.798777482787 -0.000000923074 -424.798851186891 -0.000073704104 -424.798851567823 -0.000000380932 -424.798851567108 0.000000000715 -424.798851570109 -0.000000003001 -424.798851570485 -0.000000000376 -424.798851570637 -0.000000000152 -424.798851570640 -0.000000000003 -424.798851571 16 4.232992907187e+02 -2.127272895663e+03 7.099413218349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31119494. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34122915e+00 -3.21885181e-01 9.17334455e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.054056929 0.017614360 -0.001006071 0.010634427 -0.004322578 0.009512097 -0.000185072 -0.015100679 0.007142872 -0.001253676 -0.001041282 -0.001913176 0.003782153 -0.001027286 0.005224727 0.008179766 -0.001446089 0.001530652 0.003519781 0.010815666 -0.008926138 0.004443418 -0.012715999 0.002095917 0.007114704 0.004166662 -0.000662159 0.012865114 0.001284719 -0.004669364 -0.000192512 -0.001092127 0.006070182 -0.001645482 0.005045501 0.004084828 0.002985455 0.002765998 -0.006571669 -0.003863322 -0.000533037 -0.006367366 0.003141130 -0.006455765 -0.000303945 0.005484050 0.003980164 0.001526859 -0.005392799 0.005211219 -0.000632463 0.004073882 0.004725514 0.001630618 -0.005392911 -0.004589447 0.001140636 0.005395730 -0.004984528 0.000566875 0.004030100 -0.004580697 -0.004107779 -0.003667007 0.002279713 -0.005366132 0.054056929 0.008800097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.807842186454 -424.807906763502 -0.000064577048 -424.807907240788 -0.000000477286 -424.807907484389 -0.000000243601 -424.807907550472 -0.000000066083 -424.807907564654 -0.000000014182 -424.807907564728 -0.000000000074 -424.807907564736 -0.000000000007 -424.807907564740 -0.000000000004 -424.807907565 9 4.226157979166e+02 -2.108149027166e+03 7.008124790734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31118344. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1.21893 -1.41345 -1.28593 -0.64671 0.94762 0.28899 0.23835 -1.32346 -0.28250 -0.07929 0.49742 -1.53337 -0.20825 0.49081 -0.55200 -0.81619 -0.34786 -2.53710 -0.91157 -1.40010 1.29581 -0.70346 0.57609 0.27173 0.79542 0.51125 -0.06591 -0.56526 0.14267 -0.05661 0.06206 -0.01103 -0.06968 0.01942 -0.08255 -0.04252 0.01141 0.05258 0.02026 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13254 0.85914 0.97985 0.84721 1.06739 1.12528 1.17556 0.22290 0.36968 0.39631 1.17438 0.81415 0.72208 0.58056 0.84609 0.84150 0.90730 0.02957 0.03543 0.18024 1.17433 0.81406 0.72301 0.60521 0.86809 0.86039 0.89155 0.07801 0.09002 0.18804 1.17436 0.81416 0.72399 0.57408 0.87151 0.85612 0.87476 0.11764 0.07236 0.05248 1.17432 0.81408 0.72402 0.60095 0.88634 0.86731 0.87088 0.12313 0.11595 0.06756 1.17432 0.81419 0.72375 0.64762 0.88128 0.90504 0.86443 0.13296 0.23090 0.12605 1.17434 0.81417 0.72492 0.65620 0.88538 0.88507 0.87227 0.19468 0.13169 0.14112 1.17432 0.81420 0.72264 0.65190 0.89906 0.88208 0.86877 0.22774 0.13539 0.13240 1.17433 0.81421 0.72337 0.63823 0.86638 0.89606 0.88043 0.12381 0.16800 0.16141 1.17473 0.81370 0.79394 0.35970 0.85968 0.77217 0.79424 0.05607 0.14130 0.11702 0.51984 0.23831 0.51496 0.22140 0.51751 0.25166 0.51509 0.22577 0.51528 0.26398 0.51572 0.26847 0.51349 0.24246 0.51440 0.26333 0.51469 0.25132 0.51464 0.25894 0.51314 0.27360 0.51375 0.26472 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 O C C C C C C C C C H H H H H H H H H H H H -0.175865 -0.131294 -0.292706 -0.131459 -0.244553 -0.500533 -0.479843 -0.508501 -0.446225 0.117445 0.241853 0.263637 0.230834 0.259138 0.220742 0.215805 0.244057 0.222275 0.233984 0.226419 0.213261 0.221529 0.00000 1.41950986e+00 -3.10258845e-01 -4.97427781e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6080 -0.7886 -0.1264 3.6954 -70.4460 -57.9101 -57.3157 3.1107 0.2408 0.2107 -8.5554 3.9805 4.5749 3.1107 0.2408 0.2107 24.3976 1.8879 1.8453 -1.6974 -7.2455 -1.2232 -4.3271 1.3149 -0.5158 1.4546 -766.0910 -438.3295 -358.8327 23.3319 4.1631 -0.5378 1.6340 2.8396 0.1860 -181.7340 -169.4156 -130.3385 0.9282 1.2048 0.4629 0 -424.8079076 2.899E-9 1.523E-4 -6.3607479,2.9594224,3.4013255,2.3127529,0.1790331,0.1566526 C01 [X(C9H12O1)] 1.4195099 -0.3102588 -0.0497428 @ 0.000492081 -0.000335055 0.000019416 0.000122445 0.000118674 0.000032493 -0.000369895 0.000024567 -0.000057377 -0.000003718 0.000154680 -0.000149856 -0.000164582 0.000107840 -0.000431680 -0.000040237 -0.000075078 0.000128075 0.000045694 0.000011046 0.000050512 0.000082971 -0.000198709 0.000046591 -0.000133326 -0.000280594 -0.000009767 -0.000111584 0.000613290 -0.000077727 0.000128425 -0.000121543 -0.000041257 0.000005211 -0.000114656 -0.000024393 0.000030186 -0.000012473 0.000114892 -0.000034764 -0.000000573 0.000197465 -0.000000631 0.000120244 0.000025781 0.000008823 0.000003037 0.000033062 0.000066642 -0.000034570 -0.000055258 -0.000076091 -0.000053413 0.000028090 0.000039731 0.000024201 0.000004207 -0.000058871 -0.000057632 0.000073364 -0.000050039 0.000075305 0.000019071 0.000021529 0.000031413 0.000074295 124.09570000000001 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000140306 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8170.inp" -scrdir="/scratch/" chk=000140306-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 000140306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000664 0.000158 0.005024 0.001926 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.540218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.9128431680 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644932 0.000000 2.508137 1.586370 0.000000 4.012137 2.395525 2.404498 0.000000 2.512692 2.411952 2.419809 2.597094 0.000000 4.623217 1.558267 2.486028 1.552200 2.996686 0.000000 3.287361 2.504169 1.573883 1.552579 2.979686 2.378912 0.000000 3.435978 1.566727 2.485623 2.988532 1.554009 2.519617 3.445837 0.000000 3.500912 2.847628 2.869898 1.562625 1.575236 2.548910 2.547980 2.555988 0.000000 1.253705 2.461443 1.536949 2.916426 1.534734 3.391800 2.429504 2.340440 2.514695 0.000000 4.334490 1.101705 2.260595 3.378953 3.388146 2.241387 3.321590 2.240236 3.941739 3.281056 0.000000 2.777493 2.296509 1.100161 3.391162 3.389617 3.320393 2.257657 3.303444 3.959179 2.218802 2.509082 0.000000 4.935008 3.415585 3.420783 1.105022 3.555638 2.237235 2.228507 4.009735 2.204530 3.929805 4.318601 4.325502 0.000000 2.745657 3.437177 3.420593 3.559753 1.101674 4.028423 3.975651 2.259008 2.229710 2.210040 4.332730 4.299707 4.405114 0.000000 5.354500 2.224030 3.443522 2.238891 3.320503 1.105350 3.401271 2.655940 2.818816 4.102860 2.760669 4.311856 2.684910 4.194120 0.000000 5.333249 2.222387 2.951133 2.196404 4.024513 1.106408 2.646309 3.495427 3.516857 4.163179 2.511081 3.519947 2.556241 5.087269 1.789581 0.000000 3.032452 3.449794 2.239652 2.242831 3.275302 3.401464 1.105605 4.127125 2.810690 2.544101 4.303994 2.769394 2.684270 4.082778 4.349635 3.715824 0.000000 4.197020 2.990130 2.224094 2.205493 4.016481 2.662849 1.105924 4.236511 3.521186 3.407690 3.541366 2.518479 2.555332 5.048087 3.727002 2.447866 1.789151 0.000000 3.449942 2.230652 2.951002 4.015370 2.200967 3.493796 4.215627 1.106550 3.528145 2.629278 2.505380 3.492088 5.070961 2.576919 3.645229 4.360990 4.825590 4.979178 0.000000 4.457019 2.229327 3.442052 3.314064 2.231715 2.654365 4.154255 1.104825 2.820506 3.359163 2.761358 4.299461 4.165660 2.711885 2.313299 3.646339 4.889833 4.883260 1.790092 0.000000 4.463845 3.370316 3.794688 2.200540 2.195157 2.831103 3.509677 2.831408 1.107999 3.469633 4.386749 4.894503 2.548229 2.569285 2.655713 3.827968 3.858715 4.371862 3.830296 2.651561 0.000000 3.495519 3.799008 3.437179 2.202068 2.205231 3.512429 2.854694 3.514323 1.107268 2.832052 4.900196 4.446486 2.527051 2.530204 3.855208 4.366497 2.678994 3.845685 4.372391 3.852556 1.785021 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:6,9,7,8,4,2,5,3,10,1/CRV:9.3,10.1/rA:22O1CCCCCCCCC3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s4;s2s5;s4s5;s1s3s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1571981 1.4638058 1.3632200 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= 3570 NPrTT= 18012 LenC2= 3523 LenP2D= 13247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.601243163234 -424.673825496099 -0.072582332865 -424.757632993892 -0.083807497793 -424.247839511443 0.509793482450 -424.746486552230 -0.498647040787 -424.807815037155 -0.061328484926 -424.807885485205 -0.000070448050 -424.807910336089 -0.000024850884 -424.807911911103 -0.000001575014 -424.807913713989 -0.000001802886 -424.807914115164 -0.000000401174 -424.807914034223 0.000000080941 -424.807914127530 -0.000000093307 -424.807914128051 -0.000000000522 -424.807914128161 -0.000000000110 -424.807914128167 -0.000000000005 -424.807914128 16 4.226157756032e+02 -2.108149018993e+03 7.008124860940e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31118552. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31122249. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 1.12D+02 4.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 3.68D+01 1.60D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 8.87D-02 4.50D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 5.74D-05 8.26D-04. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 5.26D-09 7.59D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 2.09D-13 3.63D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 2.56D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.543 0.891 84.790 -0.293 0.722 80.351 170.409 7.717 139.204 -0.315 1.874 132.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.400S 2017-07-13T17:01:05.000+02:00 -18.75147 -9.97879 -9.91048 -9.90997 -9.90983 -9.90711 -9.90595 -9.90353 -9.90121 -9.89602 -0.94574 -0.80952 -0.70916 -0.68253 -0.66542 -0.58295 -0.56256 -0.52371 -0.49461 -0.46680 -0.45858 -0.40656 -0.40021 -0.38405 -0.37042 -0.36025 -0.34877 -0.34500 -0.33506 -0.31871 -0.30436 -0.30263 -0.28518 -0.27786 -0.26778 -0.26722 -0.18769 -0.05655 0.08591 0.08764 0.09923 0.10213 0.11093 0.11398 0.11885 0.12665 0.13519 0.14019 0.14996 0.15952 0.16287 0.18011 0.19624 0.20255 0.20908 0.20996 0.22064 0.23622 0.25287 0.25696 0.26177 0.27360 0.28974 0.30020 0.30564 0.32405 0.33339 0.37232 0.37832 0.38925 0.39974 0.40620 0.41417 0.43279 0.43990 0.44531 0.45505 0.46495 0.48389 0.49073 0.50664 0.52787 0.53566 0.54953 0.55690 0.59872 0.63395 0.66304 0.68531 0.76613 0.77924 0.86570 0.88554 0.90515 0.92973 0.96263 1.00344 1.02817 1.05139 1.05571 1.08011 1.10770 1.14753 1.15643 1.18030 1.18976 1.22520 1.24272 1.26842 1.32842 1.37549 1.39084 1.48074 1.69276 22.41298 22.53791 22.58064 22.60842 22.64139 22.65155 22.66262 22.66523 22.67269 41.54779 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 O C C C C C C C C C H H H H H H H H H H H H -0.175867 -0.131270 -0.292768 -0.131594 -0.244444 -0.500435 -0.479849 -0.508540 -0.446117 0.117406 0.241851 0.263658 0.230839 0.259114 0.220735 0.215780 0.244076 0.222292 0.233981 0.226410 0.213242 0.221499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.175867 0.110581 -0.029110 0.099245 0.014670 -0.063921 -0.013481 -0.048148 -0.011376 0.117406 0.00000 1.42475531e+00 2.88476359e-01 2.36223286e-02 9.45428169e+01 8.90763211e-01 8.47902717e+01 -2.92841224e-01 7.22186803e-01 8.03509877e+01 -9.5076 -0.0006 -0.0006 0.0003 17.2219 33.0932 127.1389 254.0609 318.2270 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 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 127.1182 254.0102 318.1899 388.6518 429.0834 446.7584 460.3296 489.7795 612.4781 714.0721 741.8988 773.5156 794.7324 812.2094 835.7974 872.0397 873.4501 894.3460 915.8221 924.1679 973.5133 984.8451 1009.6328 1030.9211 1039.6324 1054.3726 1083.8164 1099.6817 1120.3934 1126.8846 1160.2403 1189.6740 1210.1071 1220.2405 1243.1654 1251.0757 1267.9258 1286.5320 1290.8344 1304.2885 1311.0538 1326.4669 1334.0027 1458.1388 1462.1505 1477.1963 1489.9764 1670.3560 2978.5273 2991.2583 2993.7946 2996.9353 3034.3614 3038.6439 3052.3229 3057.2759 3061.8106 3064.1013 3072.2747 3089.0377 6.1115 2.5700 2.0354 2.0289 4.4642 4.3298 1.9000 3.5993 4.3058 4.7689 4.2521 3.6955 2.9316 2.7294 2.8410 2.1259 2.5383 1.7294 2.0199 1.9015 2.2702 2.0248 1.6618 1.7067 1.6107 1.5135 1.3855 1.1358 1.1600 1.2944 1.8373 1.6248 1.3849 1.8557 1.8954 1.5707 1.4966 1.4304 1.4393 1.6244 1.6971 1.5232 1.4377 1.0819 1.0897 1.0881 1.0915 10.9671 1.0600 1.0603 1.0608 1.0604 1.0878 1.1027 1.1041 1.0946 1.1030 1.1001 1.0891 1.0909 0.0582 0.0977 0.1214 0.1806 0.4843 0.5092 0.2372 0.5087 0.9517 1.4327 1.3789 1.3028 1.0909 1.0609 1.1693 0.9525 1.1410 0.8150 0.9982 0.9569 1.2676 1.1571 0.9980 1.0687 1.0257 0.9913 0.9589 0.8093 0.8580 0.9684 1.4573 1.3549 1.1948 1.6280 1.7258 1.4484 1.4176 1.3949 1.4130 1.6281 1.7187 1.5791 1.5074 1.3553 1.3726 1.3990 1.4277 18.0286 5.5404 5.5896 5.6015 5.6115 5.9011 5.9989 6.0606 6.0281 6.0925 6.0851 6.0567 6.1331 3.1823 0.8214 0.1446 0.3013 4.4503 1.7091 0.7561 0.9643 3.6009 1.1937 2.2047 5.5131 0.8126 3.6286 4.3614 5.5132 5.6594 2.8948 0.1494 0.9495 2.8118 2.6662 4.8935 6.6254 10.7801 12.3997 2.2772 0.4420 1.0626 0.9845 2.2689 19.0284 1.1486 4.0433 7.5570 2.5937 1.3444 1.4910 0.3319 1.1941 1.2456 2.7347 0.5726 8.0175 8.4001 20.7211 2.4231 234.1260 40.7405 34.6112 42.5424 29.8511 72.7997 25.2937 23.1757 56.7656 10.8447 48.7152 29.7038 26.3041 8 6 6 6 6 6 6 6 6 6 1 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