Gaussian 09 GINC-KIMIK2065 CBGUSER 000281489 EM64L-G09RevD.01 23-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 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26101.inp" -scrdir="/scratch/" chk=000281489.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281489 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 27 14 28 13 14 6 7 9 15 8 10 16 11 17 18 12 19 20 13 21 22 14 23 24 12 25 26 1.3792 0.9941 1.3792 0.9941 1.2073 1.2073 1.5493 1.5437 1.5431 1.1202 1.5437 1.5431 1.1202 1.4974 1.1104 1.1116 1.4974 1.1104 1.1116 1.4967 1.1134 1.1156 1.4967 1.1134 1.1156 1.3356 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 17 6 6 6 12 12 19 5 5 5 13 13 21 6 6 6 14 14 23 7 7 12 8 8 11 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 14 14 14 27 28 7 9 15 9 15 15 8 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 11 26 26 3 9 9 4 10 10 112.9331 112.9331 110.2018 111.3491 108.6558 109.4213 108.4647 108.6843 110.2014 111.3494 108.6558 109.4213 108.4648 108.6844 113.1099 109.1479 110.394 109.772 108.4227 105.7306 113.1091 109.1482 110.394 109.7724 108.4228 105.7306 111.3172 110.9208 110.581 110.5775 108.3334 104.8943 111.317 110.921 110.5813 110.5774 108.3333 104.8942 123.3075 114.8778 121.8065 123.307 114.8781 121.8067 119.5902 109.5604 130.8423 119.5902 109.5605 130.8422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 10 10 10 16 16 16 5 5 5 8 8 8 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 5 5 21 21 22 22 6 6 23 23 24 24 7 7 25 25 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 3 9 4 10 8 10 16 8 10 16 8 10 16 11 17 18 11 17 18 11 17 18 13 21 22 13 21 22 13 21 22 12 19 20 12 19 20 12 19 20 14 23 24 14 23 24 14 23 24 12 25 12 25 12 25 11 26 11 26 11 26 1 3 1 3 1 3 2 4 2 4 2 4 8 26 8 26 -0.3474 178.7848 -0.3474 178.785 59.0944 -179.2888 -59.6189 -179.2886 -57.6718 61.9981 -59.619 61.9978 -178.3323 -44.5881 -167.1019 77.0954 -167.3433 70.1428 -45.6599 74.2422 -48.2716 -164.0743 167.2616 -69.159 46.7843 -70.6687 52.9107 168.854 47.6089 171.1883 -72.8684 -44.5925 -167.1066 77.0906 -167.3478 70.1381 -45.6647 74.2376 -48.2765 -164.0793 167.2573 -69.1634 46.7801 -70.6733 52.906 168.8495 47.6044 171.1837 -72.8727 16.4469 -164.5805 138.6125 -42.415 -106.3381 72.6345 16.4516 -164.5757 138.6173 -42.4099 -106.333 72.6398 139.9267 -41.0708 16.1521 -164.8454 -98.2814 80.7211 139.9253 -41.0721 16.1507 -164.8467 -98.2828 80.7199 -1.8148 179.2818 179.282 0.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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= 6328 NPrTT= 32214 LenC2= 5860 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.63D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00231 0.00278 0.00511 0.00542 0.00809 0.01227 0.01389 0.01843 0.01965 0.02040 0.02881 0.02953 0.03452 0.03630 0.03674 0.04096 0.04189 0.04306 0.04458 0.04576 0.04891 0.05016 0.05200 0.05372 0.05747 0.06097 0.09222 0.09458 0.09495 0.09609 0.09779 0.10311 0.12952 0.13202 0.14821 0.15212 0.15985 0.16000 0.16006 0.16366 0.16870 0.18873 0.21818 0.21948 0.21977 0.23785 0.25000 0.25011 0.25900 0.27461 0.27772 0.28261 0.29288 0.30408 0.31544 0.31589 0.31771 0.32038 0.32115 0.32246 0.32348 0.32436 0.32449 0.32565 0.32729 0.32744 0.33059 0.33207 0.34870 0.35029 0.48383 0.48533 0.48735 0.49249 0.55447 0.89356 1.01230 RFO step: Lambda=-2.76055919D-09. 1 2 0.00062102 0.00000040 0.00000033 0.00000010 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 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 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 2.65490 1.88277 2.65490 1.88277 2.36317 2.36317 2.95076 2.93638 2.92376 2.09721 2.93637 2.92375 2.09721 2.86362 2.09136 2.10305 2.86362 2.09137 2.10305 2.86776 2.09025 2.09466 2.86776 2.09024 2.09466 2.56459 2.07599 2.07599 1.90399 1.90399 1.91505 1.96821 1.88804 1.92332 1.87965 1.88695 1.91506 1.96823 1.88804 1.92330 1.87964 1.88694 1.97254 1.90350 1.91056 1.90960 1.91202 1.85170 1.97253 1.90349 1.91056 1.90961 1.91202 1.85169 1.98428 1.94386 1.93978 1.89561 1.83821 1.85470 1.98425 1.94386 1.93979 1.89561 1.83824 1.85470 2.14650 2.04437 2.09228 2.14650 2.04437 2.09228 2.12276 1.93582 2.22411 2.12277 1.93582 2.22410 -0.01449 3.09567 -0.01447 3.09564 1.07181 -3.06028 -0.97427 -3.06028 -0.90918 1.17683 -0.97427 1.17683 -3.02034 -0.79254 -2.92061 1.34371 -2.96984 1.18528 -0.83359 1.25877 -0.86929 -2.88816 3.07029 -1.06454 0.99991 -1.06640 1.08196 -3.13678 0.98365 3.13201 -1.08673 -0.79257 -2.92064 1.34368 -2.96989 1.18523 -0.83364 1.25875 -0.86931 -2.88818 3.07055 -1.06430 1.00016 -1.06612 1.08221 -3.13651 0.98391 3.13224 -1.08648 0.24764 -2.88437 2.37227 -0.75974 -1.88780 1.26337 0.24767 -2.88437 2.37229 -0.75974 -1.88778 1.26338 2.77845 -0.39685 0.60391 -2.57139 -1.37700 1.73089 2.77846 -0.39690 0.60394 -2.57142 -1.37699 1.73084 0.03792 -3.11349 -3.11350 0.01828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00002 -0.00001 2.65489 1.88277 2.65489 1.88277 2.36318 2.36318 2.95073 2.93636 2.92375 2.09721 2.93637 2.92377 2.09721 2.86362 2.09137 2.10305 2.86362 2.09137 2.10305 2.86778 2.09023 2.09467 2.86779 2.09023 2.09467 2.56460 2.07599 2.07599 1.90398 1.90398 1.91507 1.96825 1.88807 1.92327 1.87964 1.88691 1.91505 1.96823 1.88807 1.92330 1.87966 1.88692 1.97254 1.90349 1.91057 1.90961 1.91201 1.85169 1.97255 1.90350 1.91057 1.90961 1.91200 1.85169 1.98419 1.94395 1.93974 1.89565 1.83821 1.85472 1.98422 1.94394 1.93973 1.89566 1.83818 1.85472 2.14649 2.04437 2.09229 2.14650 2.04436 2.09229 2.12277 1.93588 2.22404 2.12277 1.93588 2.22404 -0.01449 3.09563 -0.01449 3.09565 1.07179 -3.06031 -0.97431 -3.06032 -0.90923 1.17677 -0.97431 1.17677 -3.02041 -0.79258 -2.92065 1.34367 -2.96991 1.18520 -0.83366 1.25879 -0.86929 -2.88815 3.07059 -1.06420 1.00031 -1.06609 1.08232 -3.13636 0.98391 3.13231 -1.08636 -0.79255 -2.92062 1.34370 -2.96985 1.18526 -0.83360 1.25881 -0.86926 -2.88813 3.07023 -1.06452 0.99997 -1.06647 1.08197 -3.13672 0.98356 3.13200 -1.08669 0.24771 -2.88435 2.37234 -0.75972 -1.88774 1.26339 0.24768 -2.88436 2.37232 -0.75972 -1.88776 1.26338 2.77724 -0.39810 0.60263 -2.57271 -1.37832 1.72953 2.77717 -0.39815 0.60253 -2.57279 -1.37840 1.72947 0.03785 -3.11354 -3.11352 0.01826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002773 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.590035e-09 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 27 14 28 13 14 6 7 9 15 8 10 16 11 17 18 12 19 20 13 21 22 14 23 24 12 25 26 1.4049 0.9963 1.4049 0.9963 1.2505 1.2505 1.5615 1.5539 1.5472 1.1098 1.5539 1.5472 1.1098 1.5154 1.1067 1.1129 1.5154 1.1067 1.1129 1.5176 1.1061 1.1084 1.5176 1.1061 1.1084 1.3571 1.0986 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 17 6 6 6 12 12 19 5 5 5 13 13 21 6 6 6 14 14 23 7 7 12 8 8 11 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 14 14 14 27 28 7 9 15 9 15 15 8 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 11 26 26 3 9 9 4 10 10 109.0907 109.0907 109.7242 112.7702 108.1765 110.1979 107.696 108.1144 109.7249 112.7713 108.1768 110.1968 107.6955 108.1138 113.0184 109.0622 109.467 109.4122 109.5504 106.0944 113.0179 109.0622 109.4672 109.4124 109.5506 106.0943 113.691 111.3748 111.1414 108.6106 105.3219 106.2663 113.6892 111.3751 111.1417 108.6103 105.3232 106.2667 122.9855 117.1335 119.8788 122.9852 117.1336 119.879 121.6252 110.9142 127.4322 121.6255 110.9144 127.4317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 10 10 10 16 16 16 5 5 5 8 8 8 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 5 5 21 21 22 22 6 6 23 23 24 24 7 7 25 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 3 9 4 10 8 10 16 8 10 16 8 10 16 11 17 18 11 17 18 11 17 18 13 21 22 13 21 22 13 21 22 12 19 20 12 19 20 12 19 20 14 23 24 14 23 24 14 23 24 12 25 12 25 12 25 11 26 11 26 11 26 1 3 1 3 1 3 2 4 2 4 2 4 8 26 8 -0.8302 177.3689 -0.8289 177.3669 61.4099 -175.3413 -55.8215 -175.3411 -52.0923 67.4274 -55.8215 67.4273 -173.053 -45.4094 -167.3385 76.989 -170.1596 67.9113 -47.7612 72.1223 -49.8068 -165.4793 175.9146 -60.9936 57.2906 -61.1002 61.9915 -179.7242 56.3591 179.4509 -62.2649 -45.4111 -167.3402 76.9873 -170.1624 67.9085 -47.764 72.1211 -49.8079 -165.4804 175.9298 -60.9799 57.3052 -61.0841 62.0061 -179.7087 56.3737 179.4639 -62.2509 14.189 -165.2624 135.9213 -43.53 -108.1628 72.3858 14.1903 -165.262 135.9224 -43.5298 -108.1616 72.3862 159.1932 -22.7379 34.6013 -147.3298 -78.8962 99.1727 159.1938 -22.7409 34.603 -147.3317 -78.8955 99.1698 2.1725 -178.3897 -178.3905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.558475 0.000000 2.237028 6.975960 0.000000 6.975815 2.237029 6.985576 0.000000 3.600369 4.858288 3.004685 4.438639 0.000000 4.858278 3.600359 4.438666 3.004686 1.549338 0.000000 3.860458 6.113640 3.541857 5.376811 1.543746 2.536829 0.000000 6.113636 3.860467 5.376828 3.541945 2.536822 1.543746 2.980391 0.000000 2.350469 5.315820 2.461996 4.782327 1.543147 2.553925 2.519661 3.914170 0.000000 5.315825 2.350470 4.782417 2.461996 2.553928 1.543146 3.914176 2.519659 3.011062 0.000000 5.353461 6.224071 4.806085 5.523437 2.537686 2.875555 1.497377 2.494485 3.862610 4.352156 0.000000 6.224075 5.353462 5.523452 4.806110 2.875569 2.537676 2.494489 1.497378 4.352158 3.862611 1.335623 0.000000 1.379200 6.564266 1.207323 6.249725 2.510148 3.870524 3.079421 5.036227 1.496745 4.290221 4.510048 5.243186 0.000000 6.564204 1.379201 6.249793 1.207324 3.870515 2.510144 5.036223 3.079466 4.290179 1.496745 5.243178 4.510060 5.667901 0.000000 3.964729 4.957897 2.679622 5.024622 1.120195 2.183034 2.175636 2.761771 2.177999 2.803208 2.900401 3.124342 2.656814 4.234482 0.000000 4.957861 3.964688 5.024622 2.679581 2.183034 1.120196 2.761777 2.175638 2.803206 2.178001 3.124291 2.900351 4.234470 2.656780 3.104761 0.000000 3.540996 6.971271 3.021395 6.397871 2.177298 3.486568 1.110388 3.898109 2.835990 4.715596 2.144759 3.298708 2.814333 5.966834 2.421906 3.816646 0.000000 3.725781 6.492541 4.051733 5.391194 2.194229 2.933398 1.111555 3.581356 2.656721 4.316783 2.128306 3.112489 3.314397 5.273667 3.093349 2.720275 1.771374 0.000000 6.971274 3.540919 6.397889 3.021509 3.486573 2.177301 3.898147 1.110386 4.715600 2.835951 3.298727 2.144764 5.966844 2.814345 3.816630 2.421941 4.891764 4.303289 0.000000 6.492510 3.725900 5.391183 4.051908 2.933348 2.194228 3.581294 1.111555 4.316745 2.656753 3.112453 2.128308 5.273642 3.314531 2.720211 3.093359 4.303162 4.380362 1.771373 0.000000 2.386395 5.709330 3.305839 4.738097 2.201840 2.893086 2.719810 4.295715 1.113436 3.503417 4.061531 4.627498 2.156726 4.523067 3.110797 2.690197 3.158817 2.380082 4.946890 4.921474 0.000000 2.922334 4.667037 2.932315 4.363758 2.199102 2.712157 3.491365 4.169079 1.115550 2.549803 4.691085 4.933180 2.129574 3.769625 2.612850 3.019802 3.880756 3.661346 4.848449 4.446216 1.767122 0.000000 5.709426 2.386391 4.738290 3.305840 2.893128 2.201841 4.295746 2.719774 3.503477 1.113436 4.627523 4.061540 4.523199 2.156725 2.690248 3.110795 4.946906 4.921530 3.158701 2.380071 4.237744 3.027779 0.000000 4.667020 2.922346 4.363806 2.932307 2.712136 2.199104 4.169071 3.491358 2.549784 1.115550 4.933167 4.691079 3.769639 2.129574 3.019754 2.612886 4.848435 4.446239 3.880741 3.661341 3.027723 1.753777 1.767121 0.000000 5.860613 7.286336 5.370973 6.527066 3.501523 3.957001 2.191291 3.493544 4.703962 5.441189 1.089501 2.122450 5.148009 6.307872 3.797065 4.111991 2.445185 2.605589 4.201609 4.049014 4.823149 5.624593 5.694054 5.997351 0.000000 7.286341 5.860612 6.527101 5.370997 3.957017 3.501507 3.493547 2.191294 5.441190 4.703961 2.122450 1.089499 6.307888 5.148019 4.112057 3.796994 4.201592 4.049038 2.445170 2.605629 5.694016 5.997363 4.823157 5.624586 2.484080 0.000000 0.994136 8.410757 2.366561 7.937084 4.389497 5.738720 4.549687 6.922690 3.248343 6.177236 6.009036 6.952504 1.989729 7.474629 4.589590 5.905835 4.024125 4.481702 7.832416 7.226858 3.375280 3.773667 6.468554 5.522073 6.413696 7.991860 0.000000 8.410726 0.994136 7.937215 2.366562 5.738724 4.389487 6.922690 4.549713 6.177214 3.248345 6.952496 6.009040 7.474671 1.989730 5.905871 4.589540 7.832409 7.226882 4.024076 4.481852 6.468431 5.522077 3.375277 3.773677 7.991847 6.413699 9.286991 0.000000 0.9060878 0.4022219 0.3123920 -10.03929 -9.91936 -9.91935 -9.91537 -9.91529 -9.89926 -9.89925 -9.89420 -9.89356 -1.03785 -1.03785 -0.94923 -0.94922 -0.78369 -0.72356 -0.72139 -0.66354 -0.64904 -0.58060 -0.57560 -0.54039 -0.51811 -0.48218 -0.46763 -0.44560 -0.43779 -0.43108 -0.42111 -0.41449 -0.41000 -0.38788 -0.38400 -0.37359 -0.35805 -0.35742 -0.33912 -0.33832 -0.33317 -0.33232 -0.32028 -0.29066 -0.28199 -0.28146 -0.28045 -0.26875 -0.23939 -0.23845 -0.21268 -0.04939 -0.03928 -0.01031 0.03685 0.03864 0.08240 0.08824 0.09372 0.10186 0.10981 0.11047 0.13402 0.14005 0.14685 0.14836 0.15134 0.15182 0.16286 0.17943 0.18731 0.18776 0.20473 0.20655 0.21194 0.22501 0.24027 0.24916 0.26238 0.27143 0.27703 0.29454 0.29975 0.32450 0.32799 0.33339 0.34936 0.35262 0.36366 0.36850 0.37075 0.38315 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6.396964 2.589118 3.495672 2.182325 3.914967 1.106703 4.754898 2.839017 3.311751 2.153116 6.040832 2.765788 3.783833 2.420522 4.899675 4.327237 0.000000 6.610761 4.016911 5.428619 3.709040 2.928821 2.192171 3.613351 1.112884 4.300671 2.684654 3.168453 2.159519 5.344940 3.245810 2.676218 3.079559 4.327206 4.410287 1.773743 0.000000 2.486581 5.565004 3.279913 4.969834 2.205616 2.867413 2.821549 4.313248 1.106110 3.372699 4.173137 4.717775 2.144257 4.554010 3.100829 2.715196 3.264860 2.506883 4.961431 4.889256 0.000000 2.769460 4.708329 3.012498 4.880088 2.204432 2.835898 3.518293 4.242970 1.108445 2.665991 4.744048 5.002549 2.102521 4.054798 2.533731 3.253598 3.840239 3.731145 4.970356 4.426754 1.771715 0.000000 5.564688 2.486585 4.969394 3.279910 2.867324 2.205614 4.313191 2.821644 3.372522 1.106109 4.717787 4.173210 4.553652 2.144251 2.715108 3.100821 4.961350 4.889190 3.264973 2.507022 3.995401 2.864477 0.000000 4.708408 2.769472 4.880112 3.012493 2.836030 2.204431 4.243053 3.518274 2.666132 1.108446 5.002582 4.744050 4.054857 2.102537 3.253789 2.533627 4.970494 4.426786 3.840128 3.731196 2.864743 2.048669 1.771719 0.000000 6.249201 7.560683 5.038941 6.326733 3.548361 3.983546 2.240900 3.520403 4.774164 5.492838 1.098568 2.129333 5.170148 6.345680 3.811131 4.073047 2.500011 2.672353 4.202679 4.109297 4.986820 5.695112 5.800653 6.080390 0.000000 7.560796 6.249008 6.326953 5.038512 3.983563 3.548351 3.520408 2.240900 5.492856 4.774138 2.129335 1.098568 6.345820 5.169890 4.073080 3.811101 4.202672 4.109308 2.500014 2.672357 5.800640 6.080357 4.986925 5.695095 2.451728 0.000000 0.996318 8.326051 2.389730 8.264138 4.506051 5.833657 4.754794 7.053000 3.275169 6.204524 6.238775 7.150108 1.970288 7.605205 4.719984 6.015729 4.267156 4.681750 7.953837 7.314703 3.452373 3.619777 6.345287 5.620879 6.720138 8.195531 0.000000 8.326128 0.996318 8.263913 2.389734 5.833641 4.506022 7.052963 4.754579 6.204609 3.275168 7.149962 6.238555 7.605146 1.970287 6.015627 4.720045 7.953791 7.314750 4.266893 4.681463 6.345664 5.620824 3.452379 3.619782 8.195372 6.719852 9.227730 0.000000 0.9054192 0.3900315 0.2960356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 166 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 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= 6328 NPrTT= 32214 LenC2= 5854 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.70D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.126330693421 -689.099008951949 0.027321741472 -689.382206169292 -0.283197217344 -689.298381180538 0.083824988755 -689.466666000072 -0.168284819535 -689.495717842480 -0.029051842408 -689.495891915139 -0.000174072658 -689.495908432749 -0.000016517610 -689.496029407034 -0.000120974284 -689.496029534782 -0.000000127749 -689.496029633395 -0.000000098613 -689.496029647359 -0.000000013964 -689.496029656746 -0.000000009387 -689.496029657301 -0.000000000555 -689.496029657329 -0.000000000028 -689.496029657341 -0.000000000012 -689.496029657 16 6.868886216707e+02 -3.424230749118e+03 1.142102273146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90710583e-05 -9.98443349e-02 2.67251349e-05 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011978285 -0.008838774 -0.028083885 0.011980806 -0.008834051 0.028083506 -0.011405123 0.014382582 0.068601372 0.011398952 0.014374367 -0.068602423 0.001718589 -0.001758069 0.001973505 -0.001718860 -0.001757966 -0.001972896 -0.007409902 -0.004453437 0.000816749 0.007408974 -0.004453085 -0.000815507 0.013126990 -0.001370542 -0.003487622 -0.013126378 -0.001372017 0.003488790 -0.017498775 0.004742282 -0.005438938 0.017498487 0.004742750 0.005438143 0.007675213 -0.013124365 -0.049358642 -0.007669906 -0.013118507 0.049360086 0.000717054 -0.000431558 -0.006273479 -0.000716850 -0.000431266 0.006274061 0.000610946 0.000186649 -0.000838497 -0.000526361 -0.002090140 -0.000179833 -0.000610287 0.000187080 0.000837532 0.000526631 -0.002090464 0.000179806 -0.002800706 0.001053220 0.006357698 -0.007508229 0.003150594 0.001679601 0.002800174 0.001052823 -0.006357932 0.007507829 0.003151676 -0.001680327 0.000513732 0.007486438 -0.000545469 -0.000514033 0.007487556 0.000544544 0.001633182 0.001063432 0.004225529 -0.001633864 0.001062793 -0.004225474 0.068602423 0.015113239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.510271430487 -689.510412909247 -0.000141478760 -689.510413507518 -0.000000598271 -689.510420677332 -0.000007169814 -689.510414564265 0.000006113067 -689.510421143754 -0.000006579489 -689.510421395797 -0.000000252043 -689.510421418865 -0.000000023068 -689.510421419147 -0.000000000281 -689.510421419161 -0.000000000015 -689.510421419159 0.000000000003 -689.510421419 11 6.862390698864e+02 -3.402102069007e+03 1.131491978963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816594 -18.816592 -18.774095 -18.774094 -10.045471 -10.045470 -9.923963 -9.923957 -9.915325 -9.915257 -9.896530 -9.896522 -9.894626 -9.894106 -1.022736 -1.022733 -0.942600 -0.942595 -0.776116 -0.719840 -0.713911 -0.658174 -0.646494 -0.574333 -0.572372 -0.536531 -0.512724 -0.477350 -0.460964 -0.438669 -0.438289 -0.428899 -0.419236 -0.416798 -0.415571 -0.383252 -0.380152 -0.364858 -0.357122 -0.354384 -0.340501 -0.340386 -0.332990 -0.331723 -0.320563 -0.288609 -0.283080 -0.282437 -0.278283 -0.270859 -0.240021 -0.239462 -0.207238 -0.060977 -0.055432 -0.010645 0.032011 0.033095 0.077422 0.092463 0.092715 0.107686 0.112124 0.115373 0.137622 0.139254 0.145057 0.147066 0.149598 0.151090 0.157862 0.167378 0.180762 0.190538 0.196501 0.197445 0.208079 0.214961 0.237416 0.247910 0.254287 0.263284 0.275393 0.292714 0.294899 0.312010 0.324742 0.332760 0.348056 0.350976 0.353498 0.361769 0.369158 0.385477 0.386293 0.395597 0.397513 0.405332 0.429464 0.442710 0.451012 0.460881 0.467821 0.472581 0.480687 0.493262 0.507942 0.512790 0.560144 0.574616 0.584099 0.596124 0.605911 0.638748 0.645933 0.669696 0.670124 0.674342 0.733951 0.742489 0.782526 0.790508 0.798880 0.820141 0.827648 0.864075 0.872047 0.886584 0.901231 0.902408 0.921153 0.937016 0.975389 0.976643 1.018000 1.036629 1.048909 1.050306 1.084534 1.133803 1.162501 1.167249 1.202430 1.205611 1.253568 1.277580 1.372825 1.376449 1.411284 1.531425 1.566157 1.575084 1.697420 1.711071 22.348597 22.400828 22.464426 22.549321 22.612314 22.639570 22.648740 22.676724 22.688356 22.728914 41.445720 41.450504 41.530610 41.532754 29.116067 29.116108 29.117014 29.117015 15.957541 15.957559 15.954773 15.955460 15.959511 15.957907 15.956442 15.957096 15.955398 15.957900 2.509897 2.510574 2.857406 2.857218 1.346101 1.487847 1.486140 1.507296 1.630600 1.565696 1.795340 1.663369 1.475084 1.092063 1.429188 1.874451 1.126479 1.356544 1.703426 1.752549 2.020467 1.364440 1.303052 1.668071 1.355953 1.301212 2.044745 2.182728 1.390968 1.326839 1.234348 1.425509 1.821558 2.391944 1.801983 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57.405504 57.396809 57.387204 57.381663 57.381890 105.854644 105.854301 105.841899 105.841593 6.862390698864D+02 PT2447.400S 2018-03-23T11:45:05.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.419659 -0.419659 -0.204149 -0.204148 -0.081481 -0.081485 -0.489400 -0.489403 -0.532343 -0.532339 -0.207976 -0.207973 0.162113 0.162111 0.259705 0.259707 0.226653 0.216685 0.226650 0.216685 0.257109 0.226862 0.257107 0.226862 0.211294 0.211296 0.374588 0.374588 0.00000 -10.04547 -9.92396 -9.92396 -9.91533 -9.91526 -9.89653 -9.89652 -9.89463 -9.89411 -1.02274 -1.02273 -0.94260 -0.94259 -0.77612 -0.71984 -0.71391 -0.65817 -0.64649 -0.57433 -0.57237 -0.53653 -0.51272 -0.47735 -0.46096 -0.43867 -0.43829 -0.42890 -0.41924 -0.41680 -0.41557 -0.38325 -0.38015 -0.36486 -0.35712 -0.35438 -0.34050 -0.34039 -0.33299 -0.33172 -0.32056 -0.28861 -0.28308 -0.28244 -0.27828 -0.27086 -0.24002 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0.23811 0.51549 0.28046 0.51549 0.28046 0.47284 0.14921 0.47284 0.14921 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.416088 -0.416084 -0.232876 -0.232880 -0.051631 -0.051604 -0.496800 -0.496809 -0.561688 -0.561702 -0.206409 -0.206420 0.171017 0.171021 0.248744 0.248740 0.246558 0.207407 0.246577 0.207410 0.256111 0.253656 0.256113 0.253651 0.204052 0.204053 0.377941 0.377941 0.00000 2.00484395e-05 -5.91314176e-01 -7.07307064e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.5030 -0.0002 1.5030 -77.3699 -79.7166 -89.7730 -0.0003 9.7503 0.0003 4.9166 2.5699 -7.4865 -0.0003 9.7503 0.0003 0.0001 4.5753 -0.0075 -0.0077 -50.0396 0.0051 0.0034 1.3215 -0.0002 10.6348 -2296.8660 -1306.7130 -267.0929 -0.0555 158.7958 -0.0378 0.0306 -3.7905 0.0469 -570.6638 -619.2303 -295.7324 0.0054 -26.1449 -0.0294 0 -689.5104214 6.85E-9 6.661E-6 3.6553766,1.9106445,-5.5660212,-0.0002123,7.2490919,0.0002356 C01 [X(C10H14O4)] 0.00002 -0.5913142 -0.0000707 @ -0.000004730 -0.000003102 0.000008337 0.000005240 -0.000001224 -0.000007884 0.000004310 0.000000590 0.000014732 -0.000001284 0.000000500 -0.000013503 -0.000002397 -0.000004540 0.000000901 0.000004390 -0.000001788 -0.000002502 0.000002162 -0.000003810 0.000008252 -0.000001909 0.000000653 -0.000009124 0.000013395 0.000024468 0.000001534 -0.000012893 0.000025171 0.000001967 -0.000004585 0.000000242 0.000000895 0.000004045 -0.000000497 0.000000883 -0.000009277 0.000001624 0.000004155 0.000007472 -0.000009157 -0.000010227 0.000001400 -0.000000526 0.000003302 -0.000002100 0.000000371 -0.000004038 -0.000001296 -0.000001095 0.000006909 -0.000004324 0.000001295 0.000002473 -0.000002578 -0.000000541 -0.000006139 0.000003915 0.000001176 -0.000001634 -0.000005558 -0.000008652 0.000005974 -0.000000151 -0.000004995 0.000002790 0.000004983 -0.000008511 -0.000005072 0.000001679 -0.000005489 -0.000002573 -0.000001994 -0.000001765 0.000003564 0.000001688 -0.000001629 -0.000004197 0.000000165 0.000000537 0.000013416 0.000000232 0.000000693 -0.000013190 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000281489 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26925.inp" -scrdir="/scratch/" chk=000281489-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 000281489 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000027 0.000008 0.002539 0.000749 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.234734e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.8606144862 168 392 168 53 53 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.447797 0.000000 2.319504 7.310764 0.000000 7.311025 2.319507 7.299245 0.000000 3.765528 4.981575 2.967213 4.491552 0.000000 4.981593 3.765506 4.491548 2.967166 1.561476 0.000000 4.150665 6.285406 3.237672 5.359787 1.553866 2.547634 0.000000 6.285438 4.150509 5.359821 3.237324 2.547642 1.553862 3.007510 0.000000 2.408088 5.326038 2.484714 5.062306 1.547188 2.588837 2.543306 3.942335 0.000000 5.325989 2.408088 5.062150 2.484706 2.588848 1.547181 3.942335 2.543280 3.030249 0.000000 5.661830 6.487685 4.521786 5.346780 2.559747 2.893853 1.515365 2.525341 3.902570 4.395185 0.000000 6.487791 5.661675 5.346987 4.521448 2.893870 2.559736 2.525347 1.515362 4.395202 3.902547 1.357123 0.000000 1.404911 6.686014 1.250535 6.568550 2.565850 3.952258 3.058379 5.108809 1.517554 4.432389 4.517514 5.284112 0.000000 6.686126 1.404910 6.568428 1.250535 3.952255 2.565816 5.108782 3.058148 4.432485 1.517552 5.283978 4.517304 5.890572 0.000000 4.128884 5.105292 2.759502 5.009818 1.109793 2.179678 2.166680 2.726456 2.166369 2.876587 2.885606 3.081962 2.771224 4.290990 0.000000 5.105377 4.128929 5.009913 2.759598 2.179682 1.109793 2.726448 2.166670 2.876577 2.166356 3.081929 2.885576 4.291068 2.771285 3.083952 0.000000 3.872932 7.129433 2.589595 6.396929 2.182326 3.495661 1.106700 3.914954 2.839068 4.754904 2.153112 3.311746 2.766075 6.040802 2.420526 3.783828 0.000000 4.017118 6.610790 3.709439 5.428702 2.192172 2.928823 1.112884 3.613365 2.684660 4.300673 2.159518 3.168463 3.246089 5.344987 3.079563 2.676223 1.773742 0.000000 7.129473 3.872743 6.396964 2.589118 3.495672 2.182325 3.914967 1.106703 4.754898 2.839016 3.311751 2.153115 6.040831 2.765788 3.783833 2.420522 4.899674 4.327237 0.000000 6.610761 4.016911 5.428619 3.709040 2.928821 2.192172 3.613351 1.112883 4.300671 2.684654 3.168452 2.159518 5.344939 3.245811 2.676218 3.079559 4.327205 4.410287 1.773743 0.000000 2.486581 5.565004 3.279913 4.969834 2.205616 2.867412 2.821549 4.313248 1.106110 3.372699 4.173137 4.717774 2.144258 4.554010 3.100828 2.715195 3.264860 2.506883 4.961430 4.889256 0.000000 2.769460 4.708329 3.012499 4.880087 2.204432 2.835898 3.518293 4.242970 1.108446 2.665991 4.744048 5.002549 2.102521 4.054798 2.533730 3.253599 3.840240 3.731146 4.970355 4.426753 1.771715 0.000000 5.564688 2.486585 4.969395 3.279909 2.867325 2.205614 4.313191 2.821644 3.372522 1.106110 4.717787 4.173210 4.553652 2.144251 2.715108 3.100821 4.961350 4.889190 3.264973 2.507023 3.995400 2.864477 0.000000 4.708408 2.769473 4.880112 3.012493 2.836030 2.204430 4.243053 3.518274 2.666132 1.108446 5.002582 4.744049 4.054856 2.102538 3.253788 2.533627 4.970494 4.426786 3.840127 3.731195 2.864742 2.048668 1.771719 0.000000 6.249201 7.560683 5.038941 6.326734 3.548361 3.983546 2.240900 3.520403 4.774164 5.492838 1.098568 2.129333 5.170148 6.345680 3.811131 4.073047 2.500011 2.672353 4.202680 4.109296 4.986820 5.695112 5.800654 6.080389 0.000000 7.560797 6.249008 6.326954 5.038513 3.983563 3.548352 3.520409 2.240901 5.492856 4.774138 2.129335 1.098569 6.345820 5.169890 4.073081 3.811101 4.202672 4.109309 2.500015 2.672357 5.800640 6.080357 4.986925 5.695095 2.451728 0.000000 0.996318 8.326051 2.389730 8.264137 4.506050 5.833657 4.754794 7.052999 3.275169 6.204523 6.238775 7.150108 1.970287 7.605205 4.719983 6.015728 4.267156 4.681750 7.953837 7.314702 3.452373 3.619777 6.345287 5.620878 6.720137 8.195531 0.000000 8.326128 0.996318 8.263913 2.389734 5.833642 4.506022 7.052963 4.754580 6.204609 3.275168 7.149962 6.238554 7.605146 1.970287 6.015627 4.720046 7.953791 7.314750 4.266893 4.681464 6.345664 5.620824 3.452378 3.619783 8.195373 6.719853 9.227730 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8s11;s1s3s9;s2s4s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9054193 0.3900315 0.2960356 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= 6328 NPrTT= 32214 LenC2= 5854 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.70D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.137278317417 -689.032358132837 0.104920184580 -689.353120522925 -0.320762390088 -689.233904791973 0.119215730952 -689.479593040676 -0.245688248703 -689.510088563215 -0.030495522539 -689.510392742107 -0.000304178893 -689.510443169129 -0.000050427021 -689.510444182471 -0.000001013342 -689.510429336510 0.000014845961 -689.510429497306 -0.000000160796 -689.510429466558 0.000000030748 -689.510429514982 -0.000000048424 -689.510429522840 -0.000000007858 -689.510429522958 -0.000000000118 -689.510429522962 -0.000000000004 -689.510429523 16 6.862390383760e+02 -3.402102062497e+03 1.131491980112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 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= 7.01D-15 1.15D-09 XBig12= 1.64D+02 7.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 7.25D+01 3.41D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 1.75D-01 6.80D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.04D-04 1.19D-03. 49 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.02D-08 9.08D-06. 5 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.39D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 3.95D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.317 0.000 112.931 5.039 0.000 88.802 223.217 0.001 178.398 6.150 -0.003 184.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.900S 2018-03-23T11:50:22.000+01:00 -18.81659 -18.81659 -18.77410 -18.77409 -10.04547 -10.04547 -9.92396 -9.92396 -9.91533 -9.91526 -9.89653 -9.89652 -9.89463 -9.89411 -1.02274 -1.02273 -0.94260 -0.94260 -0.77612 -0.71984 -0.71391 -0.65817 -0.64649 -0.57433 -0.57237 -0.53653 -0.51272 -0.47735 -0.46096 -0.43867 -0.43829 -0.42890 -0.41924 -0.41680 -0.41557 -0.38325 -0.38015 -0.36486 -0.35712 -0.35438 -0.34050 -0.34039 -0.33299 -0.33172 -0.32056 -0.28861 -0.28308 -0.28244 -0.27828 -0.27086 -0.24002 -0.23946 -0.20724 -0.06098 -0.05543 -0.01064 0.03201 0.03310 0.07742 0.09246 0.09272 0.10769 0.11212 0.11537 0.13762 0.13925 0.14506 0.14707 0.14960 0.15109 0.15786 0.16738 0.18076 0.19054 0.19650 0.19745 0.20808 0.21496 0.23742 0.24791 0.25429 0.26328 0.27539 0.29271 0.29490 0.31201 0.32474 0.33276 0.34806 0.35098 0.35350 0.36177 0.36916 0.38548 0.38629 0.39560 0.39751 0.40533 0.42946 0.44271 0.45101 0.46088 0.46782 0.47258 0.48069 0.49326 0.50794 0.51279 0.56014 0.57461 0.58410 0.59612 0.60591 0.63875 0.64593 0.66970 0.67012 0.67434 0.73395 0.74249 0.78252 0.79051 0.79888 0.82014 0.82765 0.86408 0.87205 0.88658 0.90123 0.90241 0.92115 0.93701 0.97539 0.97664 1.01800 1.03663 1.04891 1.05031 1.08453 1.13380 1.16250 1.16725 1.20243 1.20561 1.25357 1.27758 1.37282 1.37645 1.41128 1.53143 1.56616 1.57508 1.69742 1.71107 22.34860 22.40083 22.46443 22.54932 22.61231 22.63957 22.64874 22.67672 22.68835 22.72891 41.44572 41.45050 41.53061 41.53275 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.416087 -0.416084 -0.232876 -0.232879 -0.051655 -0.051627 -0.496798 -0.496807 -0.561686 -0.561701 -0.206408 -0.206418 0.171018 0.171022 0.248754 0.248750 0.246558 0.207408 0.246577 0.207410 0.256114 0.253658 0.256117 0.253653 0.204051 0.204053 0.377941 0.377941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.038146 -0.038143 -0.232876 -0.232879 0.197100 0.197123 -0.042832 -0.042820 -0.051914 -0.051931 -0.002356 -0.002365 0.171018 0.171022 0.00000 -2.69520051e-05 -5.91316783e-01 -1.18012074e-04 1.42316687e+02 -8.53358772e-05 1.12930994e+02 5.03867373e+00 -4.93241675e-04 8.88021229e+01 -2.6380 -0.0008 -0.0007 -0.0006 7.6513 13.3446 27.7274 28.7339 49.0988 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 27.7227 28.6323 49.0983 77.8065 81.3452 122.8852 131.9210 157.4276 203.2423 301.7261 338.2294 343.5668 371.2355 382.7930 485.2657 488.0585 512.1619 521.4453 530.1345 585.4799 614.9228 651.9347 652.8146 668.1858 758.6341 795.0306 853.1085 866.3590 873.1383 876.8246 933.5506 944.2102 974.1224 999.3096 1028.3829 1040.0804 1062.1738 1070.4873 1088.0562 1095.0539 1130.6085 1160.5323 1177.3377 1183.4612 1204.0293 1244.7795 1250.1978 1263.8959 1282.8056 1301.2999 1305.7900 1330.9295 1335.8272 1348.6952 1359.8877 1372.1606 1377.8293 1434.4166 1442.3351 1461.8852 1463.4630 1664.1017 1665.0740 1685.4854 2938.2260 2938.6500 2975.7445 2987.4447 2989.2180 2992.9595 3024.2874 3025.9641 3050.7232 3051.7699 3097.2413 3129.4701 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