Gaussian 09 GINC-KIMIK2031 CBGUSER 000265108 EM64L-G09RevD.01 5-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13131.inp" -scrdir="/scratch/" chk=000265108.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265108 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 6 25 7 26 4 5 9 10 6 11 12 7 13 14 8 15 8 16 17 18 19 20 21 22 23 24 1.4459 0.9729 1.4348 0.9867 1.5453 1.5491 1.5407 1.542 1.5297 1.1066 1.109 1.5345 1.1077 1.108 1.533 1.1119 1.5349 1.118 1.1083 1.1069 1.0953 1.0958 1.0995 1.0954 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 8 2 2 2 5 5 8 6 6 6 7 7 17 3 3 3 19 19 20 3 3 3 22 22 23 1 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 10 10 10 25 26 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 8 15 8 15 15 5 8 16 8 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.9906 110.932 109.9771 110.4055 108.5752 110.5494 108.7258 108.5531 112.2864 110.8603 110.3801 109.4707 108.8128 104.7408 115.4335 108.9565 109.4498 108.3125 108.5921 105.6462 103.5672 109.5173 107.4618 112.5278 112.0155 111.323 111.3777 109.8584 101.0067 113.5928 110.2797 110.011 112.5268 109.1004 110.5069 109.6229 108.8931 105.9792 111.4728 111.4039 111.9534 107.2475 107.3252 107.1774 111.3722 111.9015 111.5625 107.1653 107.2191 107.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 2 2 2 5 5 5 16 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 8 15 5 8 16 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 8 15 1 8 15 1 8 15 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 -177.9027 -57.658 63.4017 -53.8702 72.8823 -170.9561 -53.6921 -176.4906 67.9119 68.5654 -54.2331 -169.8306 -172.5427 64.6588 -50.9387 49.0545 -73.0329 171.8979 -73.1177 164.7949 49.7257 167.8128 45.7254 -69.3439 53.3296 173.092 -66.9076 175.2502 -64.9875 55.0129 -65.5757 54.1867 174.1871 -61.6659 58.2616 178.5686 178.6985 -61.374 58.9329 58.3855 178.313 -61.3801 174.91 56.7349 -69.5883 -61.5113 -179.6864 53.9904 52.4148 -65.7604 167.9164 78.3983 -46.2842 -170.3034 -159.1702 76.1472 -47.8719 -44.899 -169.5816 66.3993 -166.7786 -44.8828 71.2566 -52.1667 69.7291 -174.1314 74.5282 -163.576 -47.4365 -78.9833 159.4176 43.8913 46.513 -75.0861 169.3876 170.6778 49.0787 -66.4477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4189 LenP2D= 15036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.81D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00244 0.00462 0.00622 0.00646 0.01060 0.01220 0.02099 0.02128 0.03834 0.04243 0.04381 0.04647 0.04658 0.04764 0.04817 0.05078 0.05289 0.05415 0.05438 0.05498 0.05528 0.05755 0.06242 0.06798 0.07212 0.08179 0.08293 0.08373 0.08865 0.09375 0.10005 0.13352 0.13977 0.14616 0.15256 0.15765 0.15986 0.16000 0.16000 0.16027 0.16053 0.16331 0.17180 0.17373 0.19988 0.26546 0.27230 0.27800 0.28454 0.28586 0.28764 0.29507 0.30035 0.31679 0.32476 0.32760 0.32778 0.32848 0.32883 0.32960 0.33025 0.33848 0.34156 0.34204 0.34218 0.34267 0.34377 0.38988 0.40945 0.50060 0.52329 RFO step: Lambda=-5.09052428D-07. 1 2 0.00114949 0.00000094 0.00000097 0.00000030 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 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 D78 2.79430 1.87383 2.80216 1.87003 2.94577 2.95343 2.94254 2.93332 2.90180 2.09119 2.09508 2.92543 2.09747 2.09222 2.91272 2.10376 2.92755 2.08660 2.09475 2.09297 2.09047 2.08948 2.09290 2.09089 2.09036 2.09150 1.89746 1.90776 1.90673 1.93063 1.89960 1.95912 1.88998 1.87633 1.97555 1.92474 1.90998 1.90667 1.87482 1.86843 2.02945 1.87960 1.91948 1.86993 1.89453 1.86344 1.84782 1.94111 1.89834 1.94116 1.92259 1.91168 1.97475 1.95475 1.77815 1.94848 1.90046 1.89763 1.97215 1.87906 1.93640 1.90209 1.89128 1.88056 1.92162 1.93648 1.97927 1.88471 1.85374 1.88389 1.93690 1.93838 1.93873 1.88178 1.88227 1.88340 -3.09940 -0.98870 1.11807 -0.97624 1.24462 -3.01346 -0.92291 -3.06480 1.16746 1.24210 -0.89980 -2.95072 -2.98334 1.15795 -0.89298 0.85013 -1.24715 3.01168 -1.29802 2.88788 0.86353 2.91658 0.81930 -1.20505 1.17447 -3.02328 -0.89964 -2.97407 -0.88864 1.23500 -0.89746 1.18798 -2.97157 -1.03704 1.05599 -3.13091 -3.10802 -1.01499 1.08129 1.05473 -3.13543 -1.03914 3.10968 0.99902 -1.12397 -1.02162 -3.13228 1.02792 0.99930 -1.11136 3.04884 1.39354 -0.83062 -2.92593 -2.78718 1.27185 -0.82346 -0.78085 -3.00500 1.18288 -3.00957 -0.90828 1.14552 -0.95462 1.14667 -3.08272 1.17472 -3.00718 -0.95338 -1.37454 2.82056 0.77871 0.86036 -1.22772 3.01361 2.95732 0.86924 -1.17261 -0.00024 -0.00004 -0.00014 -0.00006 0.00000 -0.00010 -0.00002 -0.00013 -0.00005 0.00003 0.00003 -0.00005 -0.00002 0.00007 -0.00007 0.00003 0.00005 -0.00005 0.00001 0.00005 0.00004 0.00000 0.00003 0.00002 0.00005 0.00002 -0.00003 -0.00008 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00007 0.00001 0.00004 0.00006 -0.00010 0.00004 0.00000 0.00003 0.00003 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00002 0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00002 -0.00004 -0.00002 0.00007 0.00002 -0.00002 0.00001 -0.00008 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00011 -0.00002 -0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00003 -0.00005 0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00006 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00012 -0.00010 -0.00015 0.00013 0.00008 0.00011 0.00008 0.00000 0.00002 0.00010 0.00002 0.00003 0.00012 0.00004 0.00005 0.00010 0.00005 0.00002 0.00005 0.00000 -0.00003 0.00011 0.00007 0.00004 -0.00093 -0.00095 -0.00102 -0.00090 -0.00093 -0.00099 -0.00098 -0.00100 -0.00107 -0.00038 -0.00039 -0.00039 -0.00037 -0.00038 -0.00039 -0.00032 -0.00033 -0.00033 -0.00026 -0.00024 -0.00025 -0.00017 -0.00015 -0.00016 -0.00023 -0.00021 -0.00022 -0.00021 -0.00017 -0.00011 -0.00017 -0.00014 -0.00008 -0.00015 -0.00011 -0.00005 0.00010 0.00013 0.00011 0.00016 0.00019 0.00017 0.00016 0.00019 0.00018 0.00012 0.00014 0.00014 0.00007 0.00009 0.00008 0.00000 0.00002 0.00002 -0.00064 -0.00009 -0.00018 -0.00017 -0.00001 -0.00011 0.00007 -0.00036 -0.00016 0.00008 0.00007 -0.00011 -0.00008 0.00018 -0.00016 0.00019 0.00021 -0.00016 0.00003 0.00014 0.00008 -0.00002 0.00010 0.00006 0.00015 0.00009 -0.00008 -0.00030 -0.00009 0.00019 0.00003 -0.00021 -0.00005 0.00014 0.00028 -0.00003 0.00026 -0.00040 -0.00001 -0.00012 -0.00019 -0.00048 0.00027 -0.00061 0.00083 0.00016 -0.00036 0.00032 0.00019 0.00020 0.00023 -0.00056 0.00032 -0.00008 -0.00039 -0.00007 -0.00012 0.00032 -0.00052 0.00032 -0.00018 -0.00006 0.00043 0.00002 -0.00031 0.00012 -0.00036 -0.00007 -0.00020 0.00082 -0.00068 0.00032 0.00007 0.00022 -0.00003 0.00011 0.00253 0.00273 0.00236 -0.00228 -0.00217 -0.00206 0.00054 0.00088 0.00089 0.00034 0.00068 0.00069 0.00064 0.00098 0.00099 0.00019 0.00146 0.00140 0.00015 0.00143 0.00137 0.00014 0.00142 0.00135 -0.00024 -0.00045 0.00046 -0.00037 -0.00057 0.00033 -0.00047 -0.00067 0.00023 0.00170 0.00173 0.00214 0.00182 0.00185 0.00226 0.00202 0.00206 0.00246 -0.00009 -0.00037 0.00006 -0.00022 -0.00050 -0.00008 -0.00058 -0.00086 -0.00044 -0.00102 -0.00112 -0.00139 -0.00221 -0.00231 -0.00259 -0.00193 -0.00203 -0.00230 -0.00007 -0.00025 -0.00013 -0.00019 -0.00036 -0.00024 -0.00015 -0.00032 -0.00020 0.00065 0.00062 0.00038 0.00097 0.00093 0.00070 0.00098 0.00095 0.00071 -0.00058 -0.00007 -0.00016 -0.00016 0.00004 -0.00016 0.00006 -0.00037 -0.00010 0.00008 0.00007 -0.00014 -0.00007 0.00018 -0.00015 0.00015 0.00021 -0.00017 0.00003 0.00014 0.00010 -0.00001 0.00010 0.00007 0.00016 0.00010 -0.00007 -0.00031 -0.00008 0.00023 0.00006 -0.00023 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0.00102 0.00078 0.00099 0.00097 0.00073 2.79372 1.87376 2.80200 1.86987 2.94581 2.95327 2.94259 2.93295 2.90170 2.09128 2.09515 2.92530 2.09740 2.09240 2.91258 2.10391 2.92776 2.08643 2.09478 2.09311 2.09057 2.08948 2.09300 2.09096 2.09052 2.09160 1.89738 1.90745 1.90664 1.93086 1.89966 1.95889 1.88988 1.87645 1.97590 1.92473 1.91023 1.90628 1.87473 1.86829 2.02923 1.87914 1.91975 1.86936 1.89532 1.86361 1.84753 1.94138 1.89850 1.94136 1.92282 1.91112 1.97504 1.95467 1.77787 1.94840 1.90031 1.89793 1.97169 1.87931 1.93623 1.90206 1.89166 1.88060 1.92129 1.93659 1.97895 1.88464 1.85360 1.88465 1.93623 1.93868 1.93880 1.88200 1.88225 1.88352 -3.09699 -0.98607 1.12028 -0.97840 1.24253 -3.01541 -0.92228 -3.06392 1.16837 1.24253 -0.89910 -2.95001 -2.98259 1.15896 -0.89194 0.85041 -1.24564 3.01310 -1.29782 2.88932 0.86487 2.91683 0.82078 -1.20366 1.17330 -3.02468 -0.90020 -2.97534 -0.89014 1.23434 -0.89890 1.18630 -2.97241 -1.03572 1.05733 -3.12916 -3.10658 -1.01353 1.08316 1.05644 -3.13370 -1.03701 3.10934 0.99841 -1.12416 -1.02201 -3.13293 1.02767 0.99850 -1.11243 3.04818 1.39231 -0.83191 -2.92743 -2.78957 1.26940 -0.82612 -0.78293 -3.00715 1.18052 -3.00954 -0.90840 1.14551 -0.95465 1.14649 -3.08278 1.17473 -3.00731 -0.95340 -1.37377 2.82132 0.77923 0.86139 -1.22671 3.01439 2.95831 0.87021 -1.17188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000038 0.005206 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.208863e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 6 25 7 26 4 5 9 10 6 11 12 7 13 14 8 15 8 16 17 18 19 20 21 22 23 24 1.4787 0.9916 1.4828 0.9896 1.5588 1.5629 1.5571 1.5522 1.5356 1.1066 1.1087 1.5481 1.1099 1.1072 1.5413 1.1133 1.5492 1.1042 1.1085 1.1076 1.1062 1.1057 1.1075 1.1065 1.1062 1.1068 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 8 2 2 2 5 5 8 6 6 6 7 7 17 3 3 3 19 19 20 3 3 3 22 22 23 1 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 10 10 10 25 26 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 8 15 8 15 15 5 8 16 8 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 108.7163 109.3067 109.2473 110.6169 108.8389 112.2491 108.2877 107.5057 113.1906 110.2793 109.4339 109.244 107.4194 107.0532 116.2791 107.6931 109.978 107.1391 108.5483 106.767 105.8722 111.2172 108.767 111.2205 110.1561 109.5311 113.1449 111.9991 101.8808 111.64 108.8881 108.7263 112.9956 107.662 110.9474 108.9818 108.3624 107.7481 110.1007 110.952 113.4037 107.986 106.2115 107.939 110.9764 111.061 111.081 107.8183 107.8461 107.9109 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 25 25 25 26 26 26 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 2 2 2 5 5 5 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 8 15 5 8 16 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 8 15 1 8 15 1 8 15 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 -177.5825 -56.6484 64.0605 -55.9346 71.3117 -172.6586 -52.8788 -175.6002 66.8904 71.1669 -51.5546 -169.064 -170.933 66.3455 -51.1639 48.7086 -71.4566 172.5566 -74.3712 165.4635 49.4768 167.1077 46.9424 -69.0443 67.2923 -173.2211 -51.5458 -170.4018 -50.9151 70.7602 -51.4204 68.0663 -170.2585 -59.418 60.5036 -179.3881 -178.0765 -58.1548 61.9534 60.4317 -179.6466 -59.5384 178.1718 57.2398 -64.3986 -58.5342 -179.4662 58.8954 57.2559 -63.676 174.6856 79.8437 -47.5911 -167.6434 -159.6938 72.8714 -47.1809 -44.7391 -172.174 67.7738 -172.4355 -52.0407 65.6335 -54.6955 65.6993 -176.6266 67.3064 -172.2988 -54.6247 -78.7553 161.6065 44.6167 49.2948 -70.3434 172.6669 169.4421 49.8039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.476680 0.000000 3.748314 3.225538 0.000000 2.338403 3.770846 1.545262 0.000000 4.224682 2.453272 1.549104 2.534403 0.000000 1.445890 3.147409 2.553530 1.529659 2.954585 0.000000 3.796141 1.434842 2.606931 2.979531 1.534483 2.551276 0.000000 2.433494 2.431225 3.022391 2.546951 2.568226 1.533036 1.534878 0.000000 4.394006 3.143141 1.540654 2.534083 2.539454 3.111868 3.224412 3.750158 0.000000 4.831223 4.625085 1.542001 2.506726 2.512217 3.884448 3.913609 4.381320 2.502636 0.000000 2.583093 4.603458 2.197752 1.106568 3.505396 2.166280 4.004174 3.496829 2.746226 2.796294 0.000000 2.496951 4.453427 2.193451 1.108979 2.849059 2.159575 3.372823 2.830266 3.494983 2.677956 1.754657 0.000000 4.482508 3.362150 2.177497 2.873488 1.107676 3.452016 2.156311 2.934303 3.478010 2.621685 3.877175 2.747265 0.000000 5.269000 2.590756 2.184134 3.491100 1.107999 3.929817 2.160196 3.499604 2.696280 2.823259 4.345742 3.875408 1.765391 0.000000 2.071636 3.014047 2.914159 2.202550 3.447237 1.111875 2.945662 2.196838 2.884450 4.332302 2.499416 3.096679 4.187193 4.232649 0.000000 4.589621 1.980192 3.555692 3.959448 2.189452 3.509766 1.117972 2.186346 4.242612 4.677067 5.028330 4.150485 2.424669 2.549012 3.967751 0.000000 2.567108 3.358946 3.500081 2.868286 2.944199 2.165775 2.174129 1.108332 4.537403 4.609845 3.847209 2.705702 2.886019 3.944737 3.088810 2.449330 0.000000 2.793303 2.559032 4.001588 3.502817 3.500889 2.182706 2.163605 1.106854 4.469922 5.429939 4.329781 3.849095 3.932286 4.292980 2.470022 2.549612 1.768885 0.000000 4.494939 4.095502 2.192845 2.743248 3.502357 3.440015 4.173073 4.422640 1.095253 2.803459 2.494713 3.726831 4.334112 3.741965 3.091243 5.237677 5.181928 5.114830 0.000000 5.453452 3.468020 2.192429 3.495635 2.839965 4.128642 3.700652 4.547292 1.095841 2.709848 3.737048 4.342009 3.752154 2.551014 3.909886 4.566505 5.311230 5.251333 1.764136 0.000000 4.197985 2.431758 2.202086 2.860334 2.770388 2.856628 2.898403 3.365984 1.099528 3.479713 3.171604 3.900534 3.832091 2.955234 2.341867 3.925923 4.331356 3.851098 1.767990 1.766783 0.000000 5.016609 5.366339 2.192883 2.772969 3.483038 4.234919 4.767528 5.039404 2.742905 1.095389 2.610345 3.012067 3.666265 3.809947 4.562535 5.629254 5.308698 6.053891 2.596227 3.013663 3.788005 0.000000 4.893943 5.132121 2.199095 2.752910 2.783463 4.146565 4.155413 4.495878 3.476785 1.094873 3.152594 2.459790 2.437290 3.241453 4.822878 4.763167 4.455037 5.596458 3.801420 3.743658 4.355194 1.762534 0.000000 5.801726 4.810115 2.194887 3.478751 2.758514 4.725070 4.257768 5.035992 2.769958 1.094894 3.807320 3.703760 2.900094 2.624206 5.073786 4.899098 5.318445 6.044956 3.194906 2.522985 3.761291 1.763162 1.764330 0.000000 0.972899 4.633492 4.520385 3.220577 4.814234 2.011203 4.094943 2.613221 5.043044 5.712251 3.496187 3.407624 5.109078 5.827281 2.369780 4.777772 2.766798 2.571155 5.188019 6.090442 4.662391 5.941446 5.791550 6.639539 0.000000 4.320098 0.986742 2.896920 3.465401 2.616343 2.939213 2.010986 2.735060 2.418967 4.329944 4.115184 4.336450 3.668695 2.755447 2.538450 2.838060 3.771758 2.942912 3.278130 2.818390 1.534406 4.913566 5.003384 4.544884 4.551871 0.000000 1.5325948 1.2371990 0.8763731 -9.89141 -9.89007 -9.88933 -9.88665 -9.88015 -0.93462 -0.93004 -0.76411 -0.70142 -0.66609 -0.62910 -0.61712 -0.55917 -0.53612 -0.48601 -0.46370 -0.43432 -0.41964 -0.40323 -0.40041 -0.38652 -0.37955 -0.36597 -0.33491 -0.33297 -0.32441 -0.31663 -0.30984 -0.29790 -0.28308 -0.27733 -0.26931 -0.24664 -0.21957 -0.20406 0.03536 0.04848 0.08284 0.09433 0.10459 0.11356 0.12275 0.12709 0.13415 0.14370 0.14631 0.15268 0.16191 0.16476 0.17268 0.18043 0.19436 0.20038 0.20364 0.21371 0.22524 0.22893 0.24556 0.25989 0.26766 0.27305 0.28602 0.30311 0.32202 0.33215 0.34113 0.35895 0.37507 0.37648 0.38542 0.39506 0.39977 0.40918 0.43302 0.43768 0.45123 0.49174 0.51318 0.51543 0.52248 0.54356 0.56152 0.57251 0.64488 0.67196 0.71617 0.73393 0.81043 0.81656 0.84503 0.85389 0.89478 0.92352 0.95854 0.96429 0.97952 1.00395 1.01884 1.03360 1.05923 1.07640 1.07832 1.10875 1.13760 1.15555 1.17172 1.17909 1.19227 1.21518 1.22332 1.29734 1.29978 1.38417 1.39407 1.46330 1.73959 1.75630 22.44236 22.56221 22.57925 22.64986 22.66029 22.66988 22.68844 22.69237 41.52992 41.54989 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 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-0.07112 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85949 0.94194 0.91258 0.98079 1.14344 1.33535 0.19376 0.42264 0.51953 1.13229 0.85951 0.94252 0.89166 1.32402 1.15587 0.98428 0.51372 0.42092 0.18679 1.17436 0.81407 0.72452 0.46826 0.86706 0.85857 0.85052 -0.02294 -0.02506 -0.07317 1.17428 0.81410 0.72344 0.64043 0.86200 0.88523 0.92404 0.06293 0.14460 0.24878 1.17428 0.81413 0.72143 0.65361 0.88041 0.89175 0.90033 0.12122 0.12517 0.18802 1.17442 0.81408 0.74231 0.54592 0.81030 0.81247 0.92947 0.03610 0.05739 0.17865 1.17443 0.81407 0.74102 0.56545 0.89341 0.87411 0.78228 0.04949 0.14980 0.09388 1.17427 0.81416 0.72565 0.62559 0.88668 0.89057 0.90303 0.16806 0.10851 0.17808 1.17425 0.81421 0.72607 0.70989 0.91118 0.91952 0.88322 0.22120 0.23135 0.15347 1.17424 0.81422 0.72633 0.70888 0.89088 0.91208 0.91591 0.17734 0.21436 0.23145 0.51302 0.26315 0.51030 0.26450 0.51265 0.28710 0.51102 0.26705 0.52067 0.26549 0.51558 0.26866 0.50850 0.27835 0.51191 0.27147 0.51449 0.25794 0.51417 0.25455 0.52748 0.29493 0.51491 0.26648 0.51554 0.26336 0.51529 0.26794 0.49846 0.16900 0.49422 0.19833 0.5551 0.4902 -0.2262 0.7743 -57.5938 -76.1864 -59.5907 1.6507 0.3741 -1.9401 6.8631 -11.7294 4.8663 1.6507 0.3741 -1.9401 -41.0632 24.1520 -5.3288 10.7580 -0.6338 -7.4359 -6.5203 -0.8952 3.8735 2.9215 -843.1694 -801.0311 -306.1422 -40.7728 12.4727 0.4026 -15.2426 -1.5029 13.5127 -290.0226 -213.3269 -157.3595 -6.6650 -9.2837 -1.3456 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581681 0.000000 3.830411 3.334319 0.000000 2.405505 3.866809 1.558834 0.000000 4.309158 2.529805 1.562888 2.545349 0.000000 1.478679 3.235647 2.583247 1.535568 2.971742 0.000000 3.875911 1.482842 2.642263 3.004340 1.548073 2.577096 0.000000 2.492371 2.513931 3.036300 2.539118 2.562296 1.541347 1.549193 0.000000 4.477805 3.309326 1.557124 2.562027 2.590395 3.184676 3.313519 3.835111 0.000000 4.924293 4.736812 1.552246 2.530238 2.524792 3.917512 3.945843 4.383319 2.507627 0.000000 2.621991 4.693882 2.202345 1.106611 3.514056 2.168570 4.025434 3.492997 2.742937 2.825470 0.000000 2.583748 4.518810 2.192974 1.108667 2.833213 2.146254 3.366004 2.778108 3.512797 2.687881 1.781379 0.000000 4.538034 3.426145 2.174623 2.849916 1.109934 3.427854 2.154344 2.878212 3.513493 2.619443 3.857708 2.690295 0.000000 5.354545 2.663360 2.202453 3.508936 1.107155 3.957467 2.170889 3.504117 2.759642 2.838008 4.363375 3.862233 1.779538 0.000000 2.117791 3.003423 2.875315 2.185274 3.380303 1.113260 2.885148 2.182298 2.889242 4.318789 2.504364 3.078962 4.100394 4.174183 0.000000 4.644373 2.022919 3.558424 3.945959 2.173120 3.507586 1.104180 2.171998 4.318378 4.666013 5.015311 4.092894 2.386348 2.541821 3.901950 0.000000 2.654477 3.435316 3.443235 2.800372 2.882393 2.154362 2.178511 1.108495 4.556506 4.520522 3.788706 2.580214 2.758218 3.890254 3.078105 2.429855 0.000000 2.811851 2.637749 4.034956 3.505807 3.503123 2.196143 2.169729 1.107551 4.595889 5.448761 4.340828 3.796745 3.875346 4.312207 2.499580 2.533819 1.789951 0.000000 4.754270 4.363726 2.198261 2.866855 3.539943 3.689518 4.334438 4.639486 1.106231 2.670749 2.606446 3.802203 4.328606 3.746655 3.356751 5.362783 5.301022 5.407330 0.000000 5.494506 3.408280 2.208743 3.527605 2.783625 4.125207 3.616887 4.497459 1.105706 2.823004 3.799112 4.370050 3.729055 2.493067 3.817748 4.469859 5.216610 5.220855 1.789337 0.000000 4.142964 2.810007 2.240809 2.792682 2.976311 2.853840 3.156918 3.521811 1.107516 3.501638 2.983152 3.856248 3.999835 3.232863 2.217395 4.209761 4.433571 4.057848 1.770433 1.789842 0.000000 5.074512 5.499813 2.205304 2.775576 3.504490 4.256236 4.807320 5.037220 2.756630 1.106451 2.618503 2.998053 3.658531 3.850393 4.565214 5.626014 5.206200 6.075048 2.452959 3.209615 3.742234 0.000000 5.001721 5.204538 2.206165 2.785728 2.757840 4.169553 4.147724 4.460165 3.490572 1.106171 3.213940 2.480070 2.383498 3.206956 4.808871 4.694396 4.321466 5.565661 3.713450 3.830557 4.389573 1.787984 0.000000 5.903076 4.919054 2.206876 3.508658 2.790118 4.766401 4.303356 5.056987 2.750823 1.106776 3.831855 3.729651 2.947461 2.654085 5.047692 4.914723 5.257424 6.083153 2.978760 2.613122 3.819514 1.788790 1.789300 0.000000 0.991586 4.671126 4.581288 3.278681 4.863026 2.027489 4.127516 2.647138 5.110603 5.793525 3.546360 3.488389 5.136076 5.873735 2.402320 4.793261 2.876417 2.553626 5.463982 6.082568 4.601554 6.001592 5.886052 6.723240 0.000000 4.392232 0.989579 3.017232 3.560436 2.694130 3.010034 2.036761 2.790965 2.608023 4.465511 4.206331 4.405033 3.734097 2.844582 2.505361 2.862211 3.817203 3.000643 3.591378 2.790870 1.922245 5.075351 5.104961 4.674183 4.553388 0.000000 1.4781166 1.1993239 0.8483982 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4180 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.86D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.987378664588 -464.057886325848 -0.070507661260 -464.266102651020 -0.208216325172 -464.271501238740 -0.005398587720 -464.274259790187 -0.002758551447 -464.274343520448 -0.000083730260 -464.274348736619 -0.000005216171 -464.274360460937 -0.000011724318 -464.274360649129 -0.000000188192 -464.274360689338 -0.000000040208 -464.274360737585 -0.000000048247 -464.274360738341 -0.000000000757 -464.274360738404 -0.000000000063 -464.274360738388 0.000000000016 -464.274360738 14 4.623368006251e+02 -2.296916891467e+03 7.634716351078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18407927e-01 1.92849260e-01 -8.89788890e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003667560 0.023196490 0.003994189 -0.000469081 -0.024066793 -0.023644123 0.003534484 0.003891277 0.004018026 0.002698718 0.000026719 -0.001096457 0.003692467 0.000212127 0.010089088 -0.001454415 0.003186536 0.002537096 -0.004649651 -0.006653133 0.015602231 -0.001177088 -0.000746071 0.006606790 0.002070281 -0.000098475 -0.001826991 0.000652575 -0.000372657 -0.001959522 0.000197455 -0.001286626 -0.002468904 -0.002247998 -0.004113308 0.000875155 -0.000923338 0.002338942 0.000780901 -0.000968533 -0.000874071 -0.000528917 0.005379237 -0.004071508 0.000448683 0.001746179 0.009347124 -0.000968065 0.002427365 0.003905997 -0.000575410 0.000819311 -0.001852519 -0.001183042 -0.000267086 0.006176065 -0.003602000 0.004766281 -0.004636822 0.000845631 -0.000377017 0.002497029 -0.006412226 0.001209615 0.005919118 -0.004894778 -0.003066713 0.001580074 0.006673973 0.005842979 -0.005564487 -0.000005186 -0.014364747 -0.006421352 -0.003547698 -0.001403720 -0.001519677 0.000241557 0.024066793 0.006256239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.282847222945 -464.282915991051 -0.000068768106 -464.282914905287 0.000001085764 -464.282916490693 -0.000001585405 -464.282873294892 0.000043195801 -464.282873524779 -0.000000229887 -464.282873513582 0.000000011198 -464.282873537039 -0.000000023458 -464.282873537498 -0.000000000459 -464.282873537574 -0.000000000076 -464.282873537575 -0.000000000001 -464.282873538 11 4.619032153038e+02 -2.280449520193e+03 7.555084016933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -18.755749 -18.751260 -9.949797 -9.949451 -9.920376 -9.894381 -9.894352 -9.892688 -9.889770 -9.885027 -0.922854 -0.917890 -0.761192 -0.701004 -0.666278 -0.623799 -0.614426 -0.555319 -0.531807 -0.481932 -0.457196 -0.428986 -0.419256 -0.402687 -0.396780 -0.383423 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15.960603 15.960380 15.961143 15.956406 15.956111 15.956445 15.956138 15.956329 2.491767 2.536086 1.398555 1.496039 1.551379 1.340087 1.385397 1.496227 1.520637 1.282503 1.412523 1.231384 1.344662 1.043485 1.164986 1.246949 1.125084 1.237730 1.188670 1.133918 1.294694 1.215517 1.212898 1.697279 1.339612 2.006707 1.471210 1.744351 2.171171 2.269887 1.508707 1.416311 1.144430 1.174228 1.566499 1.109523 1.235606 1.537714 1.341521 1.225263 1.297160 1.125122 1.265608 1.244553 1.380590 1.167195 1.311034 1.106994 1.591645 1.456358 1.449786 1.440676 1.635944 1.621198 1.551683 1.687094 1.394057 1.501581 1.469502 1.419067 1.419240 1.780978 1.809618 2.115858 2.004386 1.565760 1.951762 1.725059 2.485103 1.687574 2.518377 2.304196 2.134561 2.243874 1.946484 1.973377 2.154530 1.806104 2.179949 2.397511 2.231101 2.387915 2.298050 2.561614 2.564028 2.992682 3.065732 2.955705 2.941633 3.005406 3.111227 2.858220 2.848464 3.096899 2.692033 2.818265 2.768505 2.587881 2.800809 2.800072 2.656541 2.781625 2.693712 2.761134 2.756015 2.698467 2.820490 2.859220 3.092495 3.122060 4.832000 4.890252 57.420568 57.407800 57.410113 57.393786 57.399787 57.376532 57.384807 57.388224 105.849169 105.846642 4.619032153038D+02 PT661.600S Mon Mar 5 15:59:34 2018 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.441821 -0.411577 0.363809 -0.479844 -0.470360 -0.101115 -0.137927 -0.474597 -0.744348 -0.765690 0.223822 0.225193 0.200256 0.221928 0.213838 0.215759 0.213155 0.216621 0.227562 0.231278 0.177593 0.218608 0.221102 0.216771 0.332538 0.307446 0.00000 -9.89438 -9.89435 -9.89269 -9.88977 -9.88503 -0.92285 -0.91789 -0.76119 -0.70100 -0.66628 -0.62380 -0.61443 -0.55532 -0.53181 -0.48193 -0.45720 -0.42899 -0.41926 -0.40269 -0.39678 -0.38342 -0.37724 -0.36204 -0.33386 -0.33177 -0.32427 -0.31613 -0.31166 -0.29529 -0.28226 -0.27931 -0.27432 -0.25264 -0.22085 -0.20875 0.02937 0.04385 0.08081 0.08801 0.09949 0.11240 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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 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 -18.75575 -18.75126 -9.94980 -9.94945 -9.92038 -9.89438 -9.89435 -9.89269 -9.88977 -9.88503 -0.92285 -0.91789 -0.76119 -0.70100 -0.66628 -0.62380 -0.61443 -0.55532 -0.53181 -0.48193 -0.45720 -0.42899 -0.41926 -0.40269 -0.39678 -0.38342 -0.37724 -0.36204 -0.33386 -0.33177 -0.32427 -0.31613 -0.31166 -0.29529 -0.28226 -0.27931 -0.27432 -0.25264 -0.22085 -0.20875 0.02937 0.04385 0.08081 0.08801 0.09949 0.11240 0.11459 0.11895 0.12829 0.13501 0.14311 0.15331 0.15520 0.16039 0.17223 0.17963 0.18937 0.19170 0.20003 0.20542 0.21237 0.22824 0.24143 0.24777 0.25619 0.26556 0.27890 0.29863 0.31744 0.32949 0.33840 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85942 0.94592 0.92721 0.96939 1.12194 1.33860 0.20881 0.42191 0.52292 1.13237 0.85945 0.94699 0.90919 1.32709 1.13315 0.97276 0.52788 0.42159 0.20691 1.17440 0.81407 0.72384 0.48521 0.85820 0.85126 0.84568 -0.02314 -0.01951 -0.05434 1.17429 0.81412 0.72360 0.64164 0.85665 0.88477 0.92364 0.05727 0.14404 0.23532 1.17430 0.81414 0.72165 0.65548 0.87811 0.88780 0.89435 0.12792 0.13272 0.18342 1.17445 0.81408 0.74028 0.54674 0.80046 0.80816 0.92659 0.03819 0.06063 0.17304 1.17449 0.81404 0.74000 0.57808 0.88657 0.86003 0.77987 0.05215 0.13014 0.10266 1.17429 0.81418 0.72523 0.62752 0.88579 0.88412 0.90045 0.17033 0.10452 0.17765 1.17427 0.81425 0.72389 0.71734 0.90618 0.91875 0.87323 0.21943 0.23947 0.15249 1.17428 0.81424 0.72502 0.71650 0.88527 0.90490 0.90871 0.17405 0.21107 0.22749 0.51257 0.26641 0.51093 0.27561 0.51163 0.29426 0.51138 0.26523 0.51944 0.29289 0.52003 0.26284 0.50861 0.28376 0.51159 0.27173 0.51029 0.26713 0.51023 0.26558 0.51671 0.29964 0.51069 0.27439 0.51143 0.27435 0.51032 0.27706 0.49009 0.17770 0.49193 0.18127 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.448484 -0.437370 0.344333 -0.455320 -0.469890 -0.082622 -0.118028 -0.464077 -0.739305 -0.741536 0.221020 0.213464 0.194107 0.223391 0.187675 0.217128 0.207630 0.216683 0.222578 0.224192 0.183650 0.214926 0.214215 0.212624 0.332212 0.326805 0.00000 2.52586008e-01 1.38913165e-01 -3.76839419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6420 0.3531 -0.0958 0.7389 -58.3499 -76.9474 -59.3907 2.0991 0.3448 -1.5255 6.5461 -12.0514 5.5053 2.0991 0.3448 -1.5255 -39.6329 26.2076 -4.0427 13.4737 -2.1017 -7.3921 -6.6819 -1.9606 4.0323 2.0455 -869.8498 -831.5134 -315.1630 -37.0943 15.7775 -1.7265 -11.2756 0.0896 18.0232 -302.4258 -220.6720 -160.9340 -6.0977 -11.1444 -1.2070 0 -464.2828735 5.141E-9 5.975E-5 4.8668619,-8.959925,4.0930632,1.5606339,0.2563346,-1.1341713 C01 [X(C8H16O2)] 0.252586 0.1389132 -0.0376839 @ 0.000167450 -0.000133505 -0.000064603 0.000027967 0.000060523 0.000063078 0.000067313 0.000135575 -0.000002945 0.000013244 -0.000087390 0.000049299 -0.000000815 -0.000058831 -0.000068488 -0.000136386 0.000161743 0.000056203 0.000076364 0.000033804 -0.000033244 -0.000023414 0.000047111 -0.000048909 0.000017421 -0.000195566 0.000001144 -0.000090216 -0.000109615 0.000021480 -0.000023248 0.000021797 -0.000037477 -0.000023977 0.000045611 0.000001551 -0.000054724 0.000041344 -0.000028494 0.000078259 -0.000014279 0.000027746 -0.000020782 -0.000049760 -0.000013596 0.000030091 0.000019544 -0.000042502 0.000005908 0.000004040 0.000019017 -0.000058685 0.000011474 -0.000015335 0.000004330 0.000031920 0.000000595 0.000035340 0.000032319 0.000019658 -0.000067787 0.000003383 0.000021763 -0.000034542 -0.000008138 -0.000067731 0.000007817 0.000019377 0.000040578 0.000021270 -0.000014504 -0.000018619 0.000038014 -0.000003049 0.000041634 -0.000056213 0.000005074 0.000078196 128.08440000000002 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000265108 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13591.inp" -scrdir="/scratch/" chk=000265108-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 000265108 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000081 0.063386 0.008883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.346023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.7550536540 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581681 0.000000 3.830411 3.334319 0.000000 2.405505 3.866809 1.558833 0.000000 4.309158 2.529805 1.562888 2.545349 0.000000 1.478680 3.235646 2.583247 1.535568 2.971741 0.000000 3.875911 1.482842 2.642263 3.004339 1.548073 2.577095 0.000000 2.492372 2.513931 3.036300 2.539118 2.562296 1.541347 1.549193 0.000000 4.477805 3.309326 1.557123 2.562026 2.590395 3.184675 3.313518 3.835111 0.000000 4.924292 4.736812 1.552245 2.530237 2.524791 3.917512 3.945842 4.383318 2.507627 0.000000 2.621990 4.693881 2.202344 1.106610 3.514056 2.168569 4.025434 3.492997 2.742936 2.825470 0.000000 2.583747 4.518810 2.192974 1.108668 2.833212 2.146254 3.366003 2.778108 3.512797 2.687881 1.781380 0.000000 4.538034 3.426145 2.174624 2.849917 1.109934 3.427854 2.154344 2.878212 3.513493 2.619443 3.857708 2.690295 0.000000 5.354545 2.663361 2.202453 3.508936 1.107155 3.957466 2.170889 3.504117 2.759641 2.838007 4.363374 3.862232 1.779538 0.000000 2.117791 3.003423 2.875315 2.185274 3.380303 1.113259 2.885149 2.182299 2.889243 4.318789 2.504364 3.078963 4.100395 4.174184 0.000000 4.644373 2.022919 3.558425 3.945960 2.173120 3.507586 1.104180 2.171998 4.318378 4.666013 5.015311 4.092894 2.386348 2.541822 3.901950 0.000000 2.654477 3.435315 3.443235 2.800373 2.882392 2.154363 2.178511 1.108495 4.556506 4.520521 3.788706 2.580214 2.758218 3.890253 3.078106 2.429855 0.000000 2.811851 2.637749 4.034956 3.505807 3.503123 2.196143 2.169729 1.107551 4.595888 5.448760 4.340827 3.796745 3.875346 4.312207 2.499579 2.533819 1.789951 0.000000 4.754269 4.363725 2.198261 2.866854 3.539942 3.689518 4.334438 4.639487 1.106231 2.670750 2.606447 3.802204 4.328606 3.746655 3.356752 5.362783 5.301022 5.407329 0.000000 5.494506 3.408280 2.208743 3.527604 2.783624 4.125206 3.616886 4.497459 1.105706 2.823004 3.799112 4.370050 3.729055 2.493067 3.817748 4.469859 5.216609 5.220855 1.789337 0.000000 4.142963 2.810008 2.240809 2.792681 2.976311 2.853839 3.156918 3.521812 1.107516 3.501638 2.983152 3.856248 3.999835 3.232864 2.217396 4.209761 4.433571 4.057848 1.770432 1.789842 0.000000 5.074511 5.499813 2.205303 2.775575 3.504490 4.256235 4.807320 5.037220 2.756629 1.106451 2.618503 2.998053 3.658531 3.850393 4.565214 5.626014 5.206200 6.075048 2.452959 3.209615 3.742233 0.000000 5.001721 5.204537 2.206164 2.785728 2.757839 4.169552 4.147723 4.460165 3.490571 1.106171 3.213940 2.480070 2.383498 3.206955 4.808871 4.694396 4.321466 5.565660 3.713450 3.830556 4.389572 1.787984 0.000000 5.903076 4.919055 2.206876 3.508658 2.790118 4.766400 4.303356 5.056987 2.750822 1.106777 3.831855 3.729651 2.947462 2.654084 5.047692 4.914723 5.257423 6.083153 2.978760 2.613122 3.819514 1.788790 1.789300 0.000000 0.991586 4.671125 4.581287 3.278681 4.863025 2.027489 4.127515 2.647138 5.110603 5.793524 3.546359 3.488388 5.136076 5.873734 2.402319 4.793260 2.876417 2.553625 5.463982 6.082567 4.601553 6.001591 5.886051 6.723239 0.000000 4.392232 0.989578 3.017232 3.560435 2.694129 3.010033 2.036761 2.790965 2.608023 4.465510 4.206330 4.405033 3.734097 2.844582 2.505362 2.862210 3.817202 3.000644 3.591378 2.790870 1.922246 5.075350 5.104960 4.674183 4.553388 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,8,4,5,6,7,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4781167 1.1993241 0.8483983 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= 4278 NPrTT= 21168 LenC2= 4180 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.86D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.006506408623 -464.071960205076 -0.065453796453 -464.272087171573 -0.200126966497 -464.279034678342 -0.006947506770 -464.282505122243 -0.003470443901 -464.282583252774 -0.000078130530 -464.282588658411 -0.000005405637 -464.282849346074 -0.000260687663 -464.282849718380 -0.000000372306 -464.282849741861 -0.000000023481 -464.282849839917 -0.000000098056 -464.282849841810 -0.000000001893 -464.282849841991 -0.000000000181 -464.282849842006 -0.000000000016 -464.282849841994 0.000000000012 -464.282849842 15 4.619033566065e+02 -2.280449794715e+03 7.555085346121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714835. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 7.85D+01 2.27D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 7.99D+00 5.14D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.39D-02 1.39D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 3.19D-06 1.35D-04. 34 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.23D-10 9.10D-07. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 3.89D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.369 -1.509 88.914 0.849 -0.322 82.601 142.373 -0.202 144.048 1.400 2.678 139.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921S Mon Mar 5 16:03:31 2018 -18.75574 -18.75126 -9.94980 -9.94945 -9.92037 -9.89438 -9.89435 -9.89269 -9.88977 -9.88501 -0.92285 -0.91789 -0.76119 -0.70100 -0.66628 -0.62380 -0.61442 -0.55532 -0.53181 -0.48193 -0.45719 -0.42898 -0.41925 -0.40269 -0.39678 -0.38342 -0.37724 -0.36205 -0.33386 -0.33177 -0.32427 -0.31612 -0.31166 -0.29528 -0.28226 -0.27932 -0.27432 -0.25264 -0.22085 -0.20875 0.02938 0.04386 0.08081 0.08801 0.09949 0.11240 0.11459 0.11895 0.12829 0.13501 0.14311 0.15331 0.15521 0.16039 0.17223 0.17963 0.18937 0.19171 0.20004 0.20542 0.21238 0.22824 0.24143 0.24777 0.25620 0.26556 0.27891 0.29863 0.31744 0.32950 0.33840 0.35330 0.36132 0.36826 0.37768 0.38575 0.39676 0.40164 0.42764 0.43518 0.43686 0.48053 0.50636 0.51021 0.51357 0.53544 0.55484 0.57725 0.63272 0.66599 0.70679 0.75988 0.80065 0.80604 0.83732 0.84573 0.88455 0.92538 0.94418 0.95643 0.97763 0.99194 1.00493 1.01672 1.04871 1.06871 1.07090 1.10064 1.12685 1.14434 1.17238 1.17661 1.18022 1.19001 1.22687 1.28095 1.29712 1.37960 1.39826 1.44650 1.71762 1.74322 22.44293 22.55601 22.57910 22.64069 22.65417 22.66441 22.68125 22.68612 41.51215 41.54165 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.448484 -0.437352 0.344500 -0.455346 -0.469864 -0.082745 -0.118198 -0.463893 -0.739279 -0.741545 0.221035 0.213489 0.194082 0.223362 0.187706 0.217163 0.207591 0.216665 0.222566 0.224172 0.183643 0.214915 0.214199 0.212595 0.332210 0.326810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.116274 -0.110542 0.344500 -0.020821 -0.052419 0.104962 0.098965 -0.039636 -0.108897 -0.099836 0.00000 2.56871924e-01 -1.31025979e-01 3.66585113e-02 9.83688505e+01 -1.50927189e+00 8.89135544e+01 8.49439017e-01 -3.22184721e-01 8.26007975e+01 -19.1270 -0.0005 0.0001 0.0004 5.6206 15.9451 104.0666 125.5362 156.1754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 104.0152 125.5206 156.1391 191.7189 220.1225 242.2347 266.3130 282.5525 304.1494 311.3028 344.7132 361.8513 404.4277 413.0358 453.3721 480.1940 501.5561 649.4885 758.0521 796.0257 861.2431 874.2720 887.3082 901.4638 925.8906 941.2348 964.1316 988.0107 1008.9723 1039.1079 1062.2720 1079.7090 1123.1751 1135.0221 1172.8418 1205.9669 1226.9708 1247.1664 1266.8315 1281.7930 1298.3771 1304.3447 1327.3981 1342.3326 1360.7490 1375.2393 1383.6798 1396.7010 1399.8597 1441.4006 1447.5432 1459.9672 1464.3326 1473.3130 1479.2322 1491.4426 2932.1235 2960.9509 2966.5667 2970.9625 2980.1770 2984.2500 3035.3153 3040.8775 3042.9044 3045.9386 3049.3818 3062.7333 3067.1797 3071.6866 3548.2286 3574.0371 3.0758 2.3949 2.7018 1.1010 1.1569 1.6661 1.6177 3.1186 2.2168 1.2006 2.7769 3.4600 2.1830 2.3254 1.9452 3.0323 3.0004 3.5286 3.4694 3.3199 1.8083 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