Gaussian 09 GINC-KIMIK2154 CBGUSER 000110734 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21416.inp" -scrdir="/scratch/" chk=000110734.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110734 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 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 3 11 11 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 12 30 31 32 1.4296 1.3641 1.2237 1.5335 1.5352 1.0979 1.5337 1.0974 1.0956 1.5296 1.0988 1.0952 1.5291 1.0967 1.0964 1.5204 1.0964 1.0954 1.5204 1.0963 1.0961 1.0945 1.0946 1.0946 1.0946 1.0944 1.0947 1.4987 1.0928 1.093 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 11 11 11 30 30 31 1 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 11 11 11 12 12 12 12 12 12 11 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 12 12 30 31 32 31 32 32 115.5008 108.4395 107.9029 108.7131 113.1137 108.631 109.9457 112.2348 109.3582 110.0593 108.3895 109.1544 107.5169 116.0454 108.7243 111.052 108.99 106.8142 104.5909 111.2485 109.523 110.0553 109.5956 109.1365 107.1922 113.5476 109.2357 109.8196 108.8206 108.2057 106.9992 111.4929 109.8661 109.863 109.0816 109.2013 107.2342 110.3489 110.8772 110.9315 108.1731 108.1177 108.2926 111.0131 110.264 110.9886 108.0751 108.307 108.0867 126.3562 109.5925 124.0514 109.8433 109.7932 109.3605 110.6599 108.5773 108.5733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 3 3 3 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 5 13 2 12 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 178.3689 -58.7724 60.4318 -30.0048 149.9768 -56.6635 63.6591 -178.442 -176.3091 -55.9865 61.9124 61.3258 -178.3517 -60.4527 176.6924 -60.0725 54.4771 -63.3545 59.8806 174.4303 58.2743 -178.4906 -63.941 -178.8756 -57.5658 60.0339 60.2419 -178.4484 -60.8486 -56.582 64.7278 -177.6724 -176.6886 -55.0348 62.0238 60.2152 -178.131 -61.0724 -52.2614 69.3924 -173.549 -178.8405 -57.7857 59.956 59.8921 -179.0531 -61.3114 -57.2133 63.8414 -178.4168 -179.7437 -59.9104 60.4572 58.3713 178.2046 -61.4278 -57.557 62.2764 -177.3561 60.3555 -179.9013 -60.1594 -61.1559 58.5873 178.3292 -178.0564 -58.3132 61.4287 60.7629 -61.1424 179.8278 -119.2549 118.8397 -0.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 31188 LenC2= 5870 LenP2D= 19369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.90D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00223 0.00290 0.00311 0.00341 0.00374 0.00419 0.00496 0.00746 0.02298 0.03420 0.03477 0.03514 0.03562 0.03643 0.03825 0.04659 0.04757 0.04812 0.04877 0.04900 0.05041 0.05345 0.05543 0.05564 0.05626 0.05632 0.07125 0.07602 0.08110 0.08296 0.08371 0.08416 0.08438 0.08803 0.12136 0.12239 0.12252 0.12264 0.12457 0.15877 0.15996 0.15997 0.16000 0.16001 0.16033 0.16174 0.16441 0.16938 0.18432 0.19627 0.21133 0.21816 0.21897 0.21987 0.22369 0.23343 0.25132 0.27583 0.28827 0.29305 0.29484 0.29847 0.30275 0.31103 0.31546 0.33582 0.33739 0.33915 0.33960 0.34072 0.34084 0.34093 0.34118 0.34151 0.34210 0.34258 0.34269 0.34286 0.34289 0.34302 0.34329 0.34368 0.34403 0.34754 0.34973 0.35790 0.38837 0.53655 0.90367 RFO step: Lambda=-2.50528106D-09. 1 2 3 0.00090204 0.00000147 0.00000000 0.00000143 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.85606 2.63863 2.36911 2.90092 2.91219 2.09437 2.91849 2.09490 2.09423 2.92526 2.09450 2.09182 2.92039 2.09813 2.09266 2.91753 2.09576 2.09304 2.91757 2.09622 2.09688 2.08867 2.09062 2.09005 2.09076 2.08919 2.09088 2.86262 2.08200 2.08896 2.07890 2.04527 1.83972 1.88578 1.86774 2.00871 1.94110 1.91343 1.98639 1.89756 1.88589 1.91753 1.90764 1.86473 1.98025 1.90591 1.88982 1.91798 1.89363 1.87303 1.96930 1.91020 1.90373 1.90676 1.91062 1.86004 1.95542 1.90585 1.92201 1.90932 1.90772 1.86110 1.96894 1.90480 1.90892 1.91172 1.91134 1.85461 1.94349 1.93825 1.93561 1.88211 1.88242 1.87938 1.93644 1.94671 1.93707 1.88171 1.87773 1.88142 2.15778 1.92757 2.19774 1.93499 1.91034 1.91474 1.87835 1.92869 1.89593 2.64898 -1.47815 0.58106 -0.03159 3.09650 -1.11463 1.02870 3.04644 3.09268 -1.04717 0.97057 0.90350 3.04683 -1.21862 3.02414 -1.11317 0.92099 -1.20899 0.93688 2.97104 0.99446 3.14033 -1.10870 -3.13854 -1.01150 1.01728 1.01229 3.13933 -1.11507 -1.02855 1.09849 3.12728 -3.05883 -0.94083 1.09715 1.08514 -3.08005 -1.04206 -0.95784 1.16016 -3.08504 -3.13731 -1.00804 1.01413 1.01690 -3.13702 -1.11485 -1.01385 1.11543 3.13759 -3.13784 -1.04008 1.04898 1.02934 3.12710 -1.06702 -1.00248 1.09528 -3.09885 1.04280 3.14098 -1.04395 -1.08257 1.01561 3.11387 -3.11000 -1.01182 1.08643 0.67709 -1.39237 2.81209 -2.47839 1.73534 -0.34339 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00008 -0.00008 -0.00001 0.00004 0.00012 -0.00016 -0.00005 -0.00003 -0.00004 0.00004 -0.00010 -0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00007 -0.00004 -0.00004 0.00011 0.00010 0.00011 0.00012 0.00011 0.00011 0.00013 0.00012 0.00012 -0.00009 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00300 -0.00306 -0.00281 -0.00314 -0.00320 -0.00295 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00030 -0.00036 -0.00031 -0.00027 -0.00033 -0.00028 0.00001 -0.00007 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00008 -0.00008 0.00000 0.00009 0.00011 -0.00020 -0.00001 0.00003 0.00004 -0.00007 -0.00018 0.00005 0.00010 0.00011 0.00003 0.00008 0.00009 0.00001 0.00006 0.00007 0.00016 0.00015 0.00016 0.00018 0.00016 0.00018 0.00017 0.00015 0.00016 0.00001 -0.00002 -0.00001 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 -0.00006 0.00006 0.00005 0.00007 0.00008 0.00008 0.00009 0.00004 0.00004 0.00005 -0.00014 -0.00014 -0.00014 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00006 0.00005 0.00005 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 0.00008 0.00009 0.00009 -0.00331 -0.00342 -0.00312 -0.00342 -0.00353 -0.00323 2.85607 2.63856 2.36913 2.90094 2.91217 2.09437 2.91850 2.09489 2.09422 2.92524 2.09449 2.09179 2.92039 2.09813 2.09265 2.91753 2.09576 2.09302 2.91757 2.09621 2.09687 2.08866 2.09062 2.09005 2.09075 2.08918 2.09087 2.86263 2.08196 2.08897 2.07891 2.04531 1.83972 1.88578 1.86772 2.00874 1.94106 1.91345 1.98639 1.89759 1.88588 1.91755 1.90760 1.86473 1.98026 1.90589 1.88979 1.91798 1.89364 1.87305 1.96929 1.91018 1.90375 1.90675 1.91063 1.86004 1.95541 1.90587 1.92203 1.90931 1.90771 1.86109 1.96893 1.90481 1.90893 1.91172 1.91135 1.85460 1.94350 1.93824 1.93561 1.88211 1.88242 1.87938 1.93644 1.94672 1.93706 1.88171 1.87772 1.88142 2.15778 1.92766 2.19765 1.93507 1.91026 1.91473 1.87844 1.92879 1.89574 2.64897 -1.47812 0.58111 -0.03165 3.09633 -1.11458 1.02880 3.04654 3.09271 -1.04709 0.97066 0.90351 3.04689 -1.21855 3.02430 -1.11302 0.92115 -1.20881 0.93704 2.97121 0.99462 3.14048 -1.10853 -3.13853 -1.01152 1.01727 1.01225 3.13926 -1.11513 -1.02858 1.09843 3.12722 -3.05877 -0.94078 1.09722 1.08522 -3.07997 -1.04197 -0.95779 1.16020 -3.08499 -3.13746 -1.00818 1.01398 1.01679 -3.13713 -1.11496 -1.01396 1.11531 3.13748 -3.13779 -1.04004 1.04902 1.02939 3.12714 -1.06699 -1.00242 1.09533 -3.09880 1.04287 3.14107 -1.04386 -1.08250 1.01570 3.11395 -3.10993 -1.01173 1.08652 0.67378 -1.39578 2.80897 -2.48181 1.73182 -0.34662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.005843 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.301605e-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 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 3 11 11 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 12 30 31 32 1.5114 1.3963 1.2537 1.5351 1.5411 1.1083 1.5444 1.1086 1.1082 1.548 1.1084 1.1069 1.5454 1.1103 1.1074 1.5439 1.109 1.1076 1.5439 1.1093 1.1096 1.1053 1.1063 1.106 1.1064 1.1056 1.1064 1.5148 1.1017 1.1054 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 11 11 11 30 30 31 1 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 11 11 11 12 12 12 12 12 12 11 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 12 12 30 31 32 31 32 32 117.1856 105.4079 108.047 107.0135 115.0908 111.2166 109.6315 113.812 108.7222 108.0536 109.8664 109.2997 106.8409 113.4602 109.2007 108.2785 109.8924 108.4968 107.3164 112.8325 109.4462 109.0756 109.2494 109.4707 106.5723 112.0371 109.1972 110.1231 109.3959 109.3041 106.6331 112.8117 109.137 109.3732 109.5333 109.5119 106.2611 111.3536 111.0537 110.9021 107.8369 107.8548 107.6807 110.9497 111.5384 110.986 107.8138 107.5857 107.7974 123.6316 110.4419 125.9215 110.8667 109.4547 109.7063 107.6216 110.5056 108.629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 3 3 3 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 4 5 13 2 12 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 151.7752 -84.6916 33.2924 -1.8099 177.4164 -63.8636 58.9401 174.5481 177.1977 -59.9986 55.6094 51.7666 174.5703 -69.8217 173.2705 -63.7799 52.7687 -69.2703 53.6793 170.228 56.9781 179.9277 -63.5237 -179.8253 -57.9549 58.286 58.0 179.8704 -63.8887 -58.9314 62.939 179.1799 -175.2582 -53.9058 62.8621 62.1739 -176.4737 -59.7058 -54.8799 66.4724 -176.7596 -179.7549 -57.7566 58.1052 58.2638 -179.7379 -63.8761 -58.0892 63.9091 179.7709 -179.785 -59.5924 60.102 58.9771 179.1698 -61.1359 -57.4377 62.7549 -177.5508 59.748 179.9652 -59.8138 -62.0268 58.1904 178.4114 -178.1901 -57.9729 62.2481 38.7942 -79.7767 161.1208 -142.0013 99.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310212 0.000000 1.429572 2.783964 0.000000 2.404646 4.257631 1.533549 0.000000 2.397839 3.065380 1.535152 2.560626 0.000000 2.884999 4.772123 2.546353 1.533675 3.922872 0.000000 3.804506 4.223919 2.599684 3.166791 1.529580 4.600972 0.000000 4.305204 6.290065 3.900073 2.527900 5.088145 1.529137 5.534231 0.000000 4.944175 5.039161 3.947858 4.579046 2.551377 6.061645 1.520426 6.945697 0.000000 5.231215 7.110325 5.066865 3.881787 6.403544 2.520617 6.934648 1.520403 8.384176 0.000000 1.364084 1.223667 2.362942 3.670522 2.824686 4.152027 4.246758 5.621511 5.142360 6.454360 0.000000 2.340457 2.407706 3.601911 4.689386 3.867803 5.087643 5.369218 6.438671 6.057983 7.180723 1.498664 0.000000 2.063011 2.617267 1.097852 2.152391 2.170675 2.784732 2.850437 4.186743 4.244745 5.200909 2.635539 4.076572 0.000000 2.680515 4.761912 2.161407 1.097380 2.771225 2.149024 3.470360 2.750799 4.677110 4.151967 3.971259 4.698522 3.059597 0.000000 3.356355 4.899117 2.168989 1.095550 2.827409 2.157545 2.859160 2.732570 4.284655 4.156890 4.507319 5.635549 2.488617 1.768669 0.000000 2.633926 3.698871 2.155736 2.792648 1.098849 4.191634 2.154286 5.201202 2.794002 6.560407 3.159225 3.822311 3.068190 2.552405 3.178196 0.000000 2.624300 2.440586 2.182644 3.508168 1.095166 4.720185 2.123238 6.010047 2.697078 7.237174 2.476285 3.467363 2.546963 3.754504 3.844520 1.735851 0.000000 3.212715 4.648208 2.768091 2.163125 4.221580 1.096704 4.776554 2.160066 6.288792 2.761255 4.278056 5.392941 2.555344 3.057940 2.516361 4.733075 4.900715 0.000000 2.553770 4.559522 2.795547 2.169657 4.205319 1.096364 5.174223 2.153938 6.569520 2.732796 3.766485 4.459321 3.152557 2.487779 3.067644 4.352080 4.860879 1.765098 0.000000 4.093743 4.142670 2.813541 3.483431 2.155646 4.719251 1.096427 5.713838 2.142298 7.012498 4.426365 5.724596 2.622571 4.068032 3.065101 3.058855 2.506043 4.639621 5.368279 0.000000 4.167125 5.034455 2.874310 2.867046 2.162345 4.311823 1.095410 4.973573 2.133615 6.436228 4.889414 5.977425 3.229601 3.064960 2.291050 2.491348 3.037531 4.595021 5.022445 1.761914 0.000000 4.484345 6.656588 4.190029 2.752145 5.191345 2.163208 5.693987 1.096294 6.989263 2.145529 5.842037 6.471863 4.719567 2.519456 3.043667 5.071378 6.155497 3.067801 2.511341 6.068645 5.063491 0.000000 4.899695 6.727015 4.189793 2.769335 5.230872 2.163041 5.367527 1.096124 6.760703 2.146935 6.193307 7.154882 4.356976 3.109264 2.519213 5.430106 6.210468 2.501542 3.063075 5.463507 4.676386 1.765052 0.000000 5.879019 5.952497 4.752834 5.214148 3.493944 6.667073 2.160297 7.422020 1.094476 8.868696 6.133053 7.118968 4.925441 5.365431 4.711893 3.786925 3.708193 6.829168 7.297280 2.469190 2.454044 7.501554 7.083383 0.000000 5.112037 5.479145 4.274923 4.765037 2.816487 6.293435 2.167025 7.083890 1.094595 8.560977 5.373880 6.069199 4.807124 4.605868 4.570323 2.613086 3.040344 6.693832 6.721148 3.061281 2.492678 6.956808 6.966594 1.772938 0.000000 5.066609 4.681295 4.245558 5.171474 2.821520 6.591834 2.167700 7.634500 1.094589 9.015262 4.968932 5.835207 4.429733 5.340515 5.012174 3.172595 2.517662 6.734826 6.997878 2.497683 3.054933 7.733400 7.527962 1.772311 1.774368 0.000000 5.086494 7.003830 5.225195 4.197675 6.603326 2.783317 7.347957 2.168722 8.776089 1.094617 6.245195 6.777908 5.440255 4.352136 4.714179 6.681949 7.355091 3.129652 2.542205 7.488921 6.948710 2.500982 3.065667 9.368098 8.894080 9.336867 0.000000 6.218335 8.158937 5.989384 4.681275 7.239340 3.471343 7.661429 2.159175 9.071893 1.094433 7.479024 8.168076 6.165810 4.825498 4.818625 7.327772 8.134557 3.761292 3.739093 7.775457 7.046586 2.473175 2.473163 9.487255 9.198556 9.781111 1.771821 0.000000 5.456225 7.068742 5.223727 4.208505 6.633992 2.781440 7.096567 2.168496 8.594404 1.094723 6.574460 7.434058 5.125346 4.720139 4.392211 6.959344 7.400399 2.570768 3.088671 7.004464 6.670882 3.064652 2.504156 9.035402 8.902262 9.166324 1.774654 1.772037 0.000000 2.613968 3.103249 4.026780 4.877512 4.601990 4.962771 6.119198 6.231816 6.946563 6.774039 2.133575 1.092825 4.484139 4.865601 5.910266 4.529994 4.370744 5.289186 4.147603 6.453738 6.610073 6.256723 7.067428 7.991163 6.944505 6.811787 6.229916 7.752986 7.045352 0.000000 2.616202 3.100634 3.729033 4.686661 3.690887 5.297638 5.180940 6.531845 5.708097 7.410741 2.133040 1.092953 4.431259 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13228 0.85936 0.94267 0.89288 1.14847 1.04290 1.27568 0.31486 0.21014 0.42649 1.13248 0.85920 0.97404 0.84586 1.13560 1.18563 1.07776 0.35471 0.40179 0.25441 1.17438 0.81401 0.74433 0.54153 0.92253 0.70788 0.94103 0.03549 -0.04705 0.13038 1.17424 0.81413 0.72522 0.62328 0.86226 0.90436 0.91729 0.05440 0.18612 0.19432 1.17423 0.81414 0.72436 0.62508 0.89374 0.88469 0.91076 0.13545 0.09484 0.16571 1.17426 0.81422 0.72481 0.60482 0.86117 0.90349 0.91251 0.02996 0.15358 0.18117 1.17424 0.81428 0.72540 0.59428 0.89295 0.87066 0.91665 0.11525 0.10247 0.18451 1.17426 0.81426 0.72582 0.58979 0.86507 0.89620 0.91437 0.04743 0.15111 0.18699 1.17421 0.81434 0.72612 0.67634 0.88749 0.91732 0.91988 0.15441 0.21011 0.21670 1.17422 0.81433 0.72660 0.67022 0.89490 0.90865 0.91969 0.17069 0.19960 0.22313 1.17457 0.81393 0.81063 0.20813 0.77072 0.82542 0.87197 0.11404 0.08446 0.07468 1.17414 0.81429 0.72970 0.69696 0.94473 0.90972 0.90803 0.21564 0.18021 0.19092 0.51880 0.25425 0.51669 0.27977 0.51781 0.26526 0.51615 0.28217 0.51816 0.24881 0.51890 0.28863 0.51670 0.26103 0.51840 0.27518 0.52116 0.26631 0.51955 0.27911 0.51978 0.28339 0.51538 0.26412 0.51534 0.27324 0.51495 0.26856 0.51545 0.27135 0.51625 0.26631 0.51556 0.27166 0.50780 0.24588 0.50851 0.24711 0.50889 0.24947 -0.8518 1.0855 1.7975 2.2660 -78.8861 -72.7847 -77.5722 1.0129 5.2362 -4.7754 -2.4718 3.6296 -1.1579 1.0129 5.2362 -4.7754 11.2990 -30.5971 -2.4572 6.6721 0.0998 10.3923 -1.3779 -0.5875 5.8450 -10.6790 -2923.0002 -1399.2838 -239.4806 -50.0225 -10.8659 -47.7929 -15.1292 -4.6850 8.4064 -724.4190 -526.3403 -295.7594 -25.2049 8.0156 -0.5929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336756 0.000000 1.511364 2.797605 0.000000 2.423551 4.181506 1.535099 0.000000 2.470265 3.336650 1.541067 2.595723 0.000000 2.976598 4.550052 2.579935 1.544400 3.973847 0.000000 3.876601 4.394567 2.582743 3.230827 1.547983 4.609072 0.000000 4.373888 6.092289 3.954822 2.574050 5.169266 1.545406 5.614727 0.000000 5.024499 5.336984 3.948512 4.658911 2.563839 6.103185 1.543890 7.058436 0.000000 5.358781 6.851455 5.153196 3.953266 6.510724 2.573335 6.997253 1.543914 8.484999 0.000000 1.396304 1.253678 2.482377 3.675749 3.201962 4.016330 4.548284 5.497416 5.552672 6.280023 0.000000 2.392041 2.468756 3.804965 4.762368 4.456978 4.914956 5.911879 6.256714 6.803472 6.870470 1.514833 0.000000 2.119612 2.423835 1.108293 2.194597 2.179642 2.794481 2.808887 4.249694 4.217865 5.260958 2.565911 4.032709 0.000000 2.627213 4.745518 2.162851 1.108572 2.838815 2.185801 3.636849 2.810030 4.862493 4.248758 4.014545 4.860571 3.095615 0.000000 3.389479 4.858082 2.153861 1.108218 2.794287 2.178227 2.854437 2.808366 4.281349 4.246410 4.556865 5.762539 2.573582 1.780149 0.000000 2.732473 4.083471 2.174131 2.800089 1.108363 4.263457 2.189130 5.274759 2.830860 6.690631 3.661945 4.653034 3.091846 2.591481 3.064632 0.000000 2.625828 2.794089 2.161077 3.516431 1.106942 4.737586 2.169981 6.061048 2.750304 7.309349 2.867047 4.073460 2.515239 3.776958 3.826206 1.784420 0.000000 3.382869 4.389583 2.815745 2.181661 4.247542 1.110285 4.690962 2.179993 6.232009 2.802675 4.139918 5.181116 2.575632 3.100611 2.528550 4.782843 4.910429 0.000000 2.604112 4.248856 2.811321 2.174709 4.270352 1.107389 5.199628 2.180704 6.641379 2.803622 3.518271 4.140339 3.083445 2.536557 3.089186 4.490539 4.863880 1.777758 0.000000 4.131193 4.163767 2.780731 3.547124 2.180644 4.683292 1.109030 5.773409 2.179628 7.023117 4.584404 6.052674 2.548882 4.220655 3.133484 3.099249 2.538918 4.499966 5.308066 0.000000 4.259561 5.159100 2.864158 2.943713 2.191513 4.317788 1.107588 5.058295 2.177369 6.496071 5.166810 6.501212 3.196731 3.287390 2.258746 2.528371 3.092392 4.478220 5.073108 1.777613 0.000000 4.485868 6.489793 4.234836 2.797212 5.293609 2.177783 5.856849 1.109273 7.194231 2.181605 5.726143 6.328099 4.774855 2.575951 3.131074 5.165003 6.214211 3.093545 2.532981 6.209179 5.264709 0.000000 4.979137 6.584188 4.239046 2.803809 5.276160 2.181105 5.411715 1.109622 6.819201 2.181589 6.128650 7.053504 4.465758 3.132896 2.581352 5.421349 6.251677 2.534660 3.095474 5.536214 4.695514 1.775126 0.000000 5.980164 6.204181 4.774576 5.334150 3.529765 6.723905 2.201802 7.568867 1.105276 8.982630 6.514735 7.824482 4.915740 5.607610 4.761830 3.839145 3.774776 6.762485 7.379963 2.530137 2.518272 7.764243 7.181155 0.000000 5.210550 5.861616 4.288481 4.843285 2.826017 6.367306 2.198797 7.213187 1.106310 8.702645 5.869831 6.973976 4.799547 4.792509 4.527152 2.642591 3.096634 6.675358 6.856462 3.107169 2.548517 7.178953 7.006756 1.787359 0.000000 5.118014 5.015494 4.239626 5.236738 2.827601 6.623914 2.196650 7.733989 1.106009 9.104645 5.375961 6.572820 4.396075 5.483641 5.021487 3.208535 2.557638 6.689794 7.038433 2.537636 3.103174 7.903077 7.595358 1.787320 1.786173 0.000000 5.203150 6.699779 5.313888 4.274957 6.735275 2.838765 7.436659 2.197555 8.916700 1.106380 6.017241 6.379820 5.462378 4.470490 4.809375 6.874214 7.433491 3.165314 2.616966 7.492537 7.053847 2.546581 3.107794 9.518766 9.101534 9.449778 0.000000 6.340702 7.928524 6.090451 4.772300 7.365460 3.537481 7.766933 2.204356 9.215806 1.105551 7.327384 7.881782 6.257262 4.936343 4.936301 7.461583 8.227757 3.818909 3.820208 7.843499 7.153111 2.530346 2.528818 9.656379 9.373425 9.911825 1.787375 0.000000 5.634469 6.789075 5.315692 4.278473 6.720319 2.839862 7.088487 2.198062 8.614495 1.106444 6.401172 7.101444 5.190674 4.814619 4.468622 7.069197 7.463485 2.615857 3.165497 6.940543 6.637004 3.108100 2.548457 9.046128 8.965140 9.191412 1.785499 1.787241 0.000000 2.531359 3.274461 4.016627 4.637260 4.883999 4.555438 6.355526 5.737231 7.364146 6.224120 2.167375 1.101745 4.350522 4.626427 5.714548 4.961240 4.724754 4.949727 3.625411 6.555279 6.784841 5.723954 6.642385 8.377357 7.466286 7.273216 5.616841 7.187267 6.553005 0.000000 2.816786 3.052941 4.195744 5.193970 4.504633 5.590021 6.008333 6.883206 6.689481 7.630276 2.152241 1.105429 4.600371 5.112672 6.164416 4.507258 4.018551 5.975939 4.872246 6.296413 6.646234 6.818780 7.646586 7.760491 6.724130 6.396789 7.160460 8.597364 7.954988 1.781348 0.000000 3.313921 2.644683 4.608682 5.637886 5.275158 5.655056 6.647782 7.026343 7.514922 7.492899 2.151469 1.100106 4.617703 5.853086 6.604779 5.595970 4.767943 5.757061 4.861157 6.648433 7.309074 7.196740 7.830422 8.504512 7.779568 7.176016 6.953570 8.533319 7.608361 1.809205 1.791406 0.000000 0.7896678 0.5068064 0.3324737 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= 157 157 157 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 31188 LenC2= 5848 LenP2D= 19193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 157 157 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.398848350123 -542.444168296699 -0.045319946576 -542.665337108958 -0.221168812259 -541.721856748410 0.943480360548 -542.684155627479 -0.962298879069 -542.788578515274 -0.104422887794 -542.790603728652 -0.002025213379 -542.790823983202 -0.000220254550 -542.790849186834 -0.000025203633 -542.790906036891 -0.000056850056 -542.790905923830 0.000000113061 -542.790906189913 -0.000000266083 -542.790906243415 -0.000000053502 -542.790906259433 -0.000000016018 -542.790906259847 -0.000000000414 -542.790906259851 -0.000000000004 -542.790906259863 -0.000000000012 -542.790906260 17 5.407897621255e+02 -2.748744294381e+03 9.231728371528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138494. IVT= 98294 IEndB= 98294 NGot= 2818572288 MDV= 2735520355 LenX= 2735520355 LenY= 2735494314 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35125646e-01 4.27066443e-01 7.07201963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 1 1 1 1 -0.013238866 -0.011075849 0.019953252 0.018177349 0.011839644 -0.037843718 -0.004419089 0.039466202 -0.013371118 0.001021641 -0.012995286 -0.000296997 0.006771032 0.005673848 0.005479566 0.001006026 0.006362512 0.004020059 -0.008680470 -0.000461088 -0.002637512 0.000783530 -0.003560505 -0.002847104 0.002855033 0.000221256 0.000739328 -0.006224453 0.001279074 0.000799072 -0.000502776 -0.030338537 0.026281848 0.005912199 -0.008833367 -0.002696032 0.001758323 0.000735102 -0.008440702 0.001956375 0.001710177 0.007410417 0.002127382 0.005724757 -0.003165869 -0.003562556 0.000651466 0.007917931 0.003890793 -0.005563396 -0.005388021 -0.000594980 -0.001472491 -0.008140222 0.001797090 -0.005980215 0.001694237 -0.001701519 0.000095830 -0.008203891 -0.007137396 0.004358456 0.000788627 0.001492700 0.002072172 0.007733294 0.000465768 0.008157349 -0.001959220 0.001919484 0.006662036 -0.001524986 0.001718869 0.000571774 0.007459635 0.006696461 -0.003090300 -0.001554063 -0.000372797 -0.006982915 0.002167112 -0.007998042 0.001337137 0.001151383 -0.001002198 -0.001620082 -0.007042098 -0.005717061 -0.003135482 0.005899107 -0.002554306 0.001334800 0.007301940 0.003356454 -0.003144077 -0.001685259 0.039466202 0.009014966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.808835602736 -542.808859607384 -0.000024004647 -542.808720794254 0.000138813130 -542.808718955437 0.000001838817 -542.808721164700 -0.000002209263 -542.808721159198 0.000000005502 -542.808721184942 -0.000000025743 -542.808721185098 -0.000000000157 -542.808721185127 -0.000000000029 -542.808721185121 0.000000000006 -542.808721185 10 5.399807767955e+02 -2.721444238661e+03 9.101338512705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138494. IVT= 98294 IEndB= 98294 NGot= 2818572288 MDV= 2735520355 LenX= 2735520355 LenY= 2735494314 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= 12880 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 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 -18.795210 -18.752897 -10.024049 -9.952805 -9.904195 -9.895364 -9.894314 -9.892805 -9.889203 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0.852418 0.860498 0.877872 0.886495 0.905978 0.927369 0.958168 0.969965 0.996682 1.022011 1.031357 1.037929 1.046180 1.074160 1.077360 1.086005 1.087931 1.105020 1.110715 1.118396 1.129142 1.179570 1.188159 1.208166 1.221514 1.240566 1.258931 1.296935 1.322977 1.423326 1.487306 1.660481 1.748544 22.377637 22.469435 22.540440 22.579846 22.610968 22.625760 22.647743 22.667070 22.675077 22.693666 41.529713 41.531702 29.115723 29.117287 15.958231 15.959422 15.954924 15.958956 15.956604 15.956784 15.958912 15.958026 15.957643 15.957698 2.480621 2.802992 1.433470 1.339508 1.458221 1.451093 1.421377 1.499900 1.510113 1.415614 1.243000 1.473544 1.468875 1.216694 1.010189 1.051556 1.703379 1.058072 1.137462 1.255633 1.104958 1.172355 1.253702 1.343469 1.325242 1.434054 1.182490 1.386407 1.257418 1.148368 1.557919 1.311676 1.336858 1.291811 2.222349 2.419787 2.266269 2.118092 1.187386 0.983311 1.104847 1.152398 1.114758 1.068665 1.054293 1.054420 1.166127 1.138699 1.084075 1.158318 1.195572 1.179638 1.288895 1.050506 1.266126 0.925948 1.258394 1.171422 1.132986 1.207055 1.576214 1.409127 1.241656 1.522273 1.434176 1.590058 1.457067 1.367066 1.311461 1.298730 1.361943 1.313612 1.649069 1.403153 1.453558 1.564502 1.341482 1.631424 1.514985 1.471168 1.564029 2.162143 2.118108 1.700390 2.211420 1.778732 2.263700 2.144752 2.359620 2.212090 2.441778 3.085224 1.826996 2.312535 1.938792 1.938943 1.794117 2.709008 2.077844 2.189618 2.413529 2.378456 2.793408 2.902478 2.945720 2.917393 2.973565 2.900562 2.976621 3.088632 3.108775 2.868035 2.826564 2.667664 2.806947 2.759106 2.653913 2.615380 2.587711 2.634771 2.661423 2.599280 2.643125 2.624581 2.593093 2.600135 2.764368 2.820753 2.601166 2.745843 2.806441 2.804951 2.922934 2.958607 5.106088 5.066216 57.405670 57.417594 57.414877 57.410785 57.387721 57.399680 57.388578 57.379285 57.375358 57.381706 105.847543 105.844996 5.399807767955D+02 PT2783.400S Wed Aug 9 20:22:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H H H -0.245735 -0.221477 0.035476 -0.455619 -0.423002 -0.359972 -0.390705 -0.365298 -0.696912 -0.702024 0.251463 -0.764356 0.226949 0.203535 0.216932 0.201684 0.233030 0.192467 0.222272 0.206415 0.212531 0.201338 0.196836 0.220505 0.211423 0.216486 0.213194 0.217445 0.212781 0.246321 0.244384 0.241634 0.00000 -9.89536 -9.89431 -9.89281 -9.88920 -9.88681 -9.88275 -9.87937 -0.99682 -0.92073 -0.74062 -0.71097 -0.68927 -0.66683 -0.63169 -0.58351 -0.55057 -0.52149 -0.51505 -0.49265 -0.43728 -0.41739 -0.41526 -0.40995 -0.39849 -0.39087 -0.37099 -0.36955 -0.36048 -0.35343 -0.34698 -0.33610 -0.32863 -0.32069 -0.30927 -0.30396 -0.29686 -0.28723 -0.28271 -0.28251 -0.27505 -0.27282 -0.24448 -0.21993 -0.03889 0.05642 0.08242 0.08293 0.09553 0.10253 0.10845 0.11864 0.12296 0.13356 0.13816 0.14138 0.14824 0.15680 0.16153 0.16507 0.16795 0.17426 0.17505 0.17948 0.18220 0.18583 0.19623 0.19950 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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 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 -18.79521 -18.75290 -10.02405 -9.95281 -9.90420 -9.89536 -9.89431 -9.89281 -9.88920 -9.88681 -9.88275 -9.87937 -0.99682 -0.92073 -0.74062 -0.71097 -0.68927 -0.66683 -0.63169 -0.58351 -0.55057 -0.52149 -0.51505 -0.49265 -0.43728 -0.41739 -0.41526 -0.40995 -0.39849 -0.39087 -0.37099 -0.36955 -0.36048 -0.35343 -0.34698 -0.33610 -0.32863 -0.32069 -0.30927 -0.30396 -0.29686 -0.28723 -0.28271 -0.28251 -0.27505 -0.27282 -0.24448 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85926 0.95009 0.91169 1.19438 1.01401 1.20101 0.40030 0.21122 0.40776 1.13254 0.85917 0.97537 0.85846 1.05839 1.27752 1.04050 0.36229 0.43201 0.25885 1.17451 0.81395 0.74600 0.57788 0.91181 0.69877 0.91328 0.03309 -0.03038 0.12063 1.17427 0.81415 0.72423 0.63527 0.85676 0.89795 0.91419 0.05608 0.16937 0.19323 1.17429 0.81416 0.72534 0.63154 0.88741 0.87340 0.90418 0.14299 0.08253 0.16365 1.17430 0.81424 0.72406 0.61568 0.85493 0.89761 0.90342 0.03098 0.16131 0.17071 1.17430 0.81431 0.72424 0.61085 0.88561 0.86457 0.90268 0.12179 0.10032 0.16821 1.17431 0.81428 0.72421 0.60910 0.85380 0.89011 0.90582 0.05102 0.15088 0.17989 1.17426 0.81436 0.72470 0.68866 0.87973 0.90668 0.91413 0.16202 0.20691 0.22315 1.17426 0.81436 0.72482 0.68551 0.88901 0.90008 0.91034 0.17743 0.20038 0.22056 1.17469 0.81404 0.81286 0.22229 0.74295 0.85209 0.82851 0.13007 0.05870 0.08116 1.17417 0.81432 0.72701 0.71511 0.94251 0.88000 0.92156 0.21738 0.16732 0.20335 0.51138 0.26319 0.51135 0.28211 0.51241 0.28565 0.51191 0.28752 0.51197 0.26485 0.51315 0.30067 0.51234 0.27421 0.51327 0.28295 0.51570 0.28127 0.51412 0.28919 0.51417 0.29404 0.51118 0.27134 0.51086 0.27767 0.51056 0.27364 0.51082 0.27819 0.51136 0.27308 0.51087 0.27827 0.50503 0.24946 0.50276 0.25102 0.50529 0.25046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H H H -0.282159 -0.255089 0.040473 -0.435502 -0.399500 -0.347238 -0.366860 -0.353422 -0.694595 -0.696752 0.282639 -0.762748 0.225437 0.206544 0.201940 0.200568 0.223183 0.186176 0.213451 0.203787 0.203036 0.196694 0.191794 0.217484 0.211477 0.215801 0.210988 0.215560 0.210861 0.245506 0.246216 0.244251 0.00000 -4.05055248e-01 3.11455276e-01 6.10636791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0295 0.7916 1.5521 2.0238 -78.3390 -70.7159 -78.2461 1.3038 4.6117 -4.8180 -2.5720 5.0511 -2.4791 1.3038 4.6117 -4.8180 8.4994 -41.3493 -12.4414 7.9987 -1.5452 6.6489 -0.9379 -1.7419 5.2043 -10.3979 -2766.1448 -1635.3398 -242.9151 -118.2274 -3.3441 -134.5708 -2.4473 -0.6896 24.8075 -748.5469 -503.9575 -333.4603 -19.5543 12.6663 -27.9097 0 -542.8087212 2.667E-9 6.778E-6 -1.9122106,3.7553631,-1.8431525,0.9693336,3.4287133,-3.5820988 C01 [X(C10H20O2)] -0.4050552 0.3114553 0.6106368 @ 0.000017528 -0.000012041 -0.000023926 0.000005711 0.000001762 -0.000013855 0.000013954 0.000000414 0.000006787 -0.000006235 0.000002103 0.000006421 0.000010330 0.000000528 0.000000575 -0.000002381 -0.000004460 0.000001676 -0.000008403 -0.000004349 0.000005710 0.000001667 0.000001588 0.000002638 0.000003598 0.000002417 0.000001048 -0.000003847 -0.000000295 0.000003494 -0.000026816 0.000016764 0.000021862 0.000006184 -0.000013821 -0.000013711 -0.000003677 0.000002134 -0.000001819 0.000000962 -0.000000503 -0.000001415 -0.000001867 -0.000001983 0.000002221 -0.000001946 -0.000002585 -0.000003511 -0.000008584 0.000002679 -0.000002757 -0.000001025 0.000002843 0.000002756 -0.000001076 0.000004491 -0.000003300 -0.000001309 0.000003999 0.000003108 0.000004046 -0.000001368 0.000002785 0.000000844 -0.000002358 0.000000236 0.000000236 -0.000002081 0.000007385 -0.000000305 -0.000001432 0.000006371 0.000000105 -0.000002398 0.000001200 -0.000002622 0.000002042 0.000001675 0.000000117 0.000002784 -0.000000494 0.000002510 -0.000001505 0.000002367 -0.000000180 0.000002472 0.000004878 0.000002718 0.000001530 -0.000005100 -0.000000772 -0.000003175 -0.000009859 0.000000534 0.000003806 -0.000005447 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000110734 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6657.inp" -scrdir="/scratch/" chk=000110734-Freq.chk nprocshared=8 mem=21GB #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 000110734 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 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000051 0.052703 0.020871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.690813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.5208762369 160 368 160 48 48 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336757 0.000000 1.511364 2.797605 0.000000 2.423551 4.181506 1.535099 0.000000 2.470265 3.336650 1.541067 2.595723 0.000000 2.976598 4.550053 2.579935 1.544401 3.973847 0.000000 3.876601 4.394567 2.582744 3.230827 1.547983 4.609072 0.000000 4.373888 6.092289 3.954822 2.574051 5.169266 1.545405 5.614727 0.000000 5.024499 5.336984 3.948512 4.658911 2.563839 6.103185 1.543891 7.058436 0.000000 5.358781 6.851455 5.153196 3.953267 6.510724 2.573335 6.997253 1.543914 8.484999 0.000000 1.396305 1.253679 2.482376 3.675749 3.201962 4.016330 4.548284 5.497416 5.552672 6.280023 0.000000 2.392041 2.468756 3.804964 4.762368 4.456979 4.914956 5.911879 6.256714 6.803471 6.870469 1.514833 0.000000 2.119613 2.423835 1.108293 2.194597 2.179642 2.794481 2.808887 4.249694 4.217865 5.260958 2.565912 4.032709 0.000000 2.627213 4.745519 2.162852 1.108572 2.838815 2.185801 3.636850 2.810030 4.862493 4.248758 4.014545 4.860571 3.095615 0.000000 3.389479 4.858083 2.153861 1.108218 2.794286 2.178227 2.854437 2.808367 4.281349 4.246410 4.556865 5.762539 2.573582 1.780149 0.000000 2.732473 4.083471 2.174131 2.800089 1.108363 4.263458 2.189130 5.274759 2.830860 6.690631 3.661945 4.653034 3.091846 2.591481 3.064632 0.000000 2.625828 2.794089 2.161077 3.516430 1.106943 4.737586 2.169980 6.061048 2.750303 7.309349 2.867047 4.073460 2.515238 3.776958 3.826206 1.784421 0.000000 3.382868 4.389583 2.815744 2.181661 4.247541 1.110285 4.690962 2.179993 6.232008 2.802675 4.139918 5.181116 2.575632 3.100611 2.528550 4.782843 4.910428 0.000000 2.604112 4.248856 2.811321 2.174709 4.270352 1.107389 5.199628 2.180704 6.641379 2.803622 3.518271 4.140339 3.083446 2.536557 3.089187 4.490540 4.863880 1.777757 0.000000 4.131192 4.163767 2.780730 3.547124 2.180643 4.683292 1.109029 5.773409 2.179628 7.023117 4.584404 6.052674 2.548882 4.220655 3.133483 3.099249 2.538917 4.499965 5.308066 0.000000 4.259561 5.159100 2.864159 2.943714 2.191513 4.317788 1.107588 5.058295 2.177369 6.496071 5.166810 6.501212 3.196731 3.287390 2.258746 2.528371 3.092392 4.478219 5.073108 1.777613 0.000000 4.485868 6.489793 4.234836 2.797212 5.293608 2.177783 5.856849 1.109272 7.194231 2.181605 5.726142 6.328099 4.774855 2.575951 3.131074 5.165003 6.214211 3.093545 2.532981 6.209178 5.264709 0.000000 4.979137 6.584189 4.239047 2.803810 5.276160 2.181105 5.411715 1.109622 6.819201 2.181589 6.128651 7.053505 4.465759 3.132896 2.581352 5.421350 6.251678 2.534660 3.095474 5.536214 4.695515 1.775126 0.000000 5.980165 6.204181 4.774577 5.334151 3.529765 6.723906 2.201802 7.568868 1.105277 8.982630 6.514736 7.824482 4.915740 5.607611 4.761830 3.839146 3.774776 6.762485 7.379964 2.530138 2.518273 7.764243 7.181156 0.000000 5.210550 5.861616 4.288481 4.843285 2.826017 6.367306 2.198798 7.213187 1.106311 8.702645 5.869831 6.973976 4.799546 4.792509 4.527152 2.642591 3.096634 6.675357 6.856462 3.107169 2.548517 7.178953 7.006757 1.787360 0.000000 5.118014 5.015495 4.239626 5.236738 2.827601 6.623914 2.196650 7.733989 1.106009 9.104645 5.375961 6.572820 4.396074 5.483641 5.021487 3.208535 2.557638 6.689793 7.038434 2.537636 3.103174 7.903077 7.595359 1.787320 1.786173 0.000000 5.203151 6.699779 5.313889 4.274958 6.735275 2.838765 7.436660 2.197555 8.916701 1.106381 6.017241 6.379820 5.462379 4.470491 4.809376 6.874215 7.433492 3.165315 2.616966 7.492537 7.053848 2.546582 3.107795 9.518767 9.101534 9.449778 0.000000 6.340702 7.928524 6.090451 4.772300 7.365460 3.537481 7.766933 2.204356 9.215807 1.105551 7.327384 7.881782 6.257262 4.936343 4.936301 7.461583 8.227757 3.818909 3.820207 7.843498 7.153112 2.530346 2.528818 9.656379 9.373425 9.911825 1.787375 0.000000 5.634468 6.789074 5.315691 4.278473 6.720319 2.839862 7.088487 2.198062 8.614495 1.106443 6.401171 7.101443 5.190674 4.814619 4.468622 7.069197 7.463485 2.615857 3.165496 6.940543 6.637004 3.108099 2.548457 9.046128 8.965140 9.191412 1.785499 1.787240 0.000000 2.531359 3.274461 4.016627 4.637259 4.883999 4.555438 6.355526 5.737231 7.364146 6.224120 2.167374 1.101744 4.350522 4.626426 5.714548 4.961240 4.724754 4.949727 3.625411 6.555279 6.784841 5.723954 6.642385 8.377358 7.466286 7.273216 5.616841 7.187267 6.553004 0.000000 2.816787 3.052941 4.195744 5.193970 4.504633 5.590021 6.008333 6.883206 6.689481 7.630276 2.152240 1.105428 4.600371 5.112672 6.164416 4.507258 4.018551 5.975939 4.872246 6.296413 6.646234 6.818781 7.646586 7.760492 6.724130 6.396789 7.160461 8.597365 7.954988 1.781348 0.000000 3.313921 2.644683 4.608681 5.637886 5.275158 5.655056 6.647781 7.026343 7.514922 7.492899 2.151469 1.100106 4.617703 5.853086 6.604779 5.595970 4.767943 5.757060 4.861157 6.648432 7.309074 7.196740 7.830423 8.504513 7.779568 7.176016 6.953570 8.533319 7.608360 1.809205 1.791405 0.000000 C10H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,12,8,7,6,5,4,11,3,2,1/CRV:9.3,11.1/rA:32OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7896678 0.5068064 0.3324737 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= 31188 LenC2= 5848 LenP2D= 19193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.433918722102 -542.561613545775 -0.127694823673 -542.632030081050 -0.070416535276 -542.033112849012 0.598917232038 -542.755692371744 -0.722579522731 -542.791865481537 -0.036173109793 -542.808027908985 -0.016162427449 -542.808506782993 -0.000478874008 -542.808535451339 -0.000028668346 -542.808680848887 -0.000145397548 -542.808681003772 -0.000000154885 -542.808681050005 -0.000000046233 -542.808681079007 -0.000000029002 -542.808681097742 -0.000000018736 -542.808681098688 -0.000000000945 -542.808681098718 -0.000000000031 -542.808681098715 0.000000000003 -542.808681099 17 5.399809572085e+02 -2.721444518662e+03 9.101340041183e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 2818572288 MDV= 2735520723 LenX= 2735520723 LenY= 2735494682 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049484. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.03D+02 3.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 2.81D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 4.72D-02 1.90D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 1.24D-05 4.19D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 3.53D-10 1.63D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 1.13D-14 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.79D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.754 -0.852 124.312 3.163 -0.212 97.823 167.981 5.727 180.522 19.007 2.943 183.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.900S Wed Aug 9 20:26:46 2017 -18.79521 -18.75290 -10.02405 -9.95280 -9.90419 -9.89535 -9.89432 -9.89279 -9.88921 -9.88681 -9.88274 -9.87937 -0.99682 -0.92073 -0.74061 -0.71096 -0.68927 -0.66683 -0.63169 -0.58351 -0.55056 -0.52148 -0.51505 -0.49265 -0.43728 -0.41739 -0.41526 -0.40995 -0.39848 -0.39087 -0.37099 -0.36955 -0.36048 -0.35343 -0.34697 -0.33610 -0.32863 -0.32069 -0.30927 -0.30396 -0.29685 -0.28723 -0.28271 -0.28251 -0.27505 -0.27282 -0.24448 -0.21993 -0.03889 0.05643 0.08243 0.08293 0.09553 0.10253 0.10845 0.11865 0.12297 0.13356 0.13817 0.14139 0.14825 0.15679 0.16153 0.16507 0.16795 0.17427 0.17505 0.17948 0.18220 0.18584 0.19623 0.19949 0.20654 0.21154 0.21537 0.23299 0.23484 0.24177 0.25059 0.25986 0.26372 0.26862 0.27702 0.28064 0.28429 0.29574 0.30114 0.31414 0.31614 0.33072 0.34264 0.35177 0.36548 0.37875 0.38655 0.39477 0.40986 0.41379 0.44680 0.44997 0.46075 0.48505 0.49450 0.50758 0.52739 0.53003 0.55646 0.58219 0.59832 0.64309 0.68260 0.71359 0.73221 0.78993 0.83456 0.85243 0.86050 0.87787 0.88649 0.90598 0.92738 0.95819 0.96996 0.99668 1.02201 1.03136 1.03794 1.04618 1.07417 1.07735 1.08600 1.08793 1.10502 1.11071 1.11840 1.12914 1.17957 1.18815 1.20817 1.22151 1.24056 1.25893 1.29693 1.32296 1.42331 1.48730 1.66047 1.74853 22.37764 22.46944 22.54045 22.57985 22.61097 22.62576 22.64776 22.66707 22.67509 22.69366 41.52972 41.53170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H H H -0.282171 -0.255079 0.040619 -0.435596 -0.399512 -0.347248 -0.366661 -0.353483 -0.694687 -0.696750 0.282645 -0.762800 0.225414 0.206569 0.201965 0.200560 0.223149 0.186196 0.213439 0.203716 0.202991 0.196714 0.191818 0.217498 0.211472 0.215803 0.210993 0.215561 0.210865 0.245528 0.246221 0.244249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.282171 -0.255079 0.266034 -0.027062 0.024196 0.052387 0.040046 0.035049 -0.049914 -0.059330 0.282645 -0.026802 0.00000 -3.38623272e-01 -3.56440797e-01 -6.26291428e-01 1.24753788e+02 -8.51731409e-01 1.24311871e+02 3.16311443e+00 -2.11647384e-01 9.78231318e+01 -19.0052 -3.7433 -0.0006 -0.0005 0.0002 6.1809 42.2250 45.4357 48.9386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1146 44.8458 48.5311 55.1121 58.1690 67.9763 76.9206 122.1785 144.8181 184.7317 198.2248 232.3891 234.3528 255.3670 269.9945 325.6598 381.3687 453.6726 469.5124 509.7459 571.3436 618.0480 723.4733 742.6610 756.3795 823.8278 854.1253 883.8804 901.5460 906.2631 937.5491 975.9512 996.7854 1025.3800 1041.4322 1041.6803 1060.0352 1077.2302 1088.1531 1114.7864 1136.8472 1169.5585 1204.5940 1211.8951 1229.9053 1257.1498 1269.0030 1284.2647 1289.9327 1290.2760 1317.7711 1326.7899 1350.0257 1354.6867 1363.5178 1382.1687 1391.2207 1391.4153 1450.2017 1453.2877 1455.9217 1464.3292 1467.0529 1473.9432 1476.6300 1477.3608 1477.7846 1486.8580 1487.5407 1640.5242 2960.5059 2967.0490 2970.9848 2972.8472 2974.8097 2978.1029 2982.6796 3002.7708 3004.6009 3005.5080 3016.0928 3025.9994 3048.6136 3051.2575 3069.6930 3071.9733 3072.5513 3075.5252 3096.9874 3138.8380 3.7277 1.7302 1.8307 1.7744 2.3571 1.9193 2.4801 2.4960 2.3877 2.8836 3.3935 1.1669 1.1491 2.8091 3.0956 3.8592 2.9105 3.4669 2.8280 2.7997 3.1832 4.6965 1.1858 1.1414 1.5045 1.6602 1.4938 1.9596 1.8518 3.5945 1.3855 1.9253 1.8123 3.8467 2.2744 1.6593 1.6006 2.2869 1.9545 2.1186 2.4867 2.1295 2.5867 1.7202 1.3509 1.3087 1.2366 1.1671 1.1286 1.0934 1.3108 1.2948 1.5323 1.4713 1.7166 1.2504 1.2146 1.2179 1.0801 1.0622 1.0521 1.0789 1.0686 1.0619 1.0668 1.0427 1.0427 1.0767 1.0816 9.3362 1.0595 1.0616 1.0570 1.0362 1.0387 1.0603 1.0603 1.0917 1.0392 1.0876 1.0998 1.0992 1.1031 1.1024 1.1007 1.0993 1.1008 1.0997 1.0950 1.1019 0.0039 0.0021 0.0025 0.0032 0.0047 0.0052 0.0086 0.0220 0.0295 0.0580 0.0786 0.0371 0.0372 0.1079 0.1330 0.2411 0.2494 0.4204 0.3673 0.4286 0.6122 1.0570 0.3657 0.3709 0.5071 0.6639 0.6421 0.9020 0.8868 1.7394 0.7175 1.0804 1.0609 2.3829 1.4534 1.0608 1.0597 1.5635 1.3635 1.5513 1.8936 1.7162 2.2114 1.4886 1.2040 1.2186 1.1733 1.1341 1.1065 1.0724 1.3411 1.3429 1.6454 1.5909 1.8803 1.4074 1.3851 1.3892 1.3384 1.3217 1.3140 1.3630 1.3550 1.3593 1.3704 1.3408 1.3416 1.4024 1.4101 14.8042 5.4714 5.5065 5.4969 5.3956 5.4159 5.5407 5.5575 5.7994 5.5275 5.7882 5.8944 5.9301 6.0402 6.0474 6.1110 6.1124 6.1231 6.1288 6.1876 6.3966 1.2666 1.3110 0.0475 0.0854 0.0923 0.5162 2.2836 0.0465 0.0625 3.7066 4.9438 0.1840 0.3135 0.6906 0.1933 3.8923 2.7507 8.9859 0.2893 1.0966 4.2921 5.7759 5.0058 6.1451 9.7487 2.4139 2.6626 11.9404 0.4165 48.4163 18.4117 27.0661 68.5078 4.3613 3.4268 9.1608 18.6021 1.5743 3.1407 23.7657 10.6298 9.9766 261.5617 77.5479 2.3566 5.4783 5.7468 0.9554 0.1042 0.4834 0.3378 0.4308 4.2574 2.5170 2.4652 53.9749 0.5761 22.5544 4.2778 22.9151 17.2710 2.1871 0.1902 2.8490 3.5481 12.9817 12.8460 14.8368 13.9096 182.6070 5.1529 29.7548 30.3492 42.6281 20.9962 53.1220 34.0409 1.9251 2.0670 24.7373 3.7079 1.4354 25.7399 40.4783 90.7258 50.1131 79.9614 58.4408 9.8523 10.5234 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 1 1 1 1 1 1 -0.06 0.06 0.04 0.26 -0.08 -0.12 -0.06 0.03 -0.01 -0.05 0.05 -0.06 -0.06 0.03 0.00 -0.07 -0.05 0.01 -0.01 0.10 0.10 -0.04 -0.04 -0.08 -0.04 0.05 0.06 -0.06 -0.16 0.01 0.11 -0.01 -0.02 0.07 0.03 0.05 -0.07 -0.01 0.00 -0.06 0.15 -0.06 -0.02 0.02 -0.16 -0.09 -0.06 0.01 -0.07 0.06 -0.08 -0.06 -0.17 0.01 -0.10 -0.01 0.13 0.07 0.21 0.09 -0.03 0.07 0.24 -0.05 0.10 -0.08 0.00 -0.08 -0.21 0.00 0.11 0.15 -0.12 -0.07 0.07 -0.02 0.09 -0.08 -0.10 -0.12 0.15 -0.04 -0.15 -0.06 -0.05 -0.31 0.01 -0.01 0.14 0.26 -0.10 -0.02 -0.10 0.30 0.00 0.04 0.03 0.03 -0.04 -0.08 0.00 0.05 -0.01 0.02 -0.05 -0.01 0.04 -0.08 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 0.01 -0.09 0.11 0.00 0.01 0.00 0.12 0.02 -0.02 -0.03 0.01 -0.05 -0.03 0.11 -0.08 0.00 0.02 -0.14 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