Gaussian 09 GINC-KIMIK2070 CBGUSER 000137918 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7480.inp" -scrdir="/scratch/" chk=000137918.chk nprocshared=4 mem=3GB #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 000137918 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 16 12 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 1 1 1 1 15.9949146 12.0000000 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 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 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 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 R32 R33 R34 R35 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 33 3 4 13 14 5 15 16 6 17 18 9 10 7 19 20 8 21 22 11 23 24 25 26 27 28 29 30 12 31 32 34 35 36 1.4291 0.9726 1.535 1.5314 1.096 1.0951 1.5432 1.0982 1.0975 1.532 1.097 1.0969 1.5293 1.5322 1.5317 1.0976 1.0976 1.5298 1.0971 1.097 1.5292 1.0966 1.0967 1.095 1.0947 1.0965 1.0961 1.096 1.0949 1.5204 1.0962 1.0963 1.0945 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 3 3 9 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 11 11 23 5 5 5 25 25 26 5 5 5 28 28 29 8 8 8 12 12 31 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 9 10 9 10 10 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 34 35 36 35 36 36 107.9406 111.0401 110.0488 110.2585 109.5384 108.4558 107.4134 114.4258 107.7697 109.1749 108.9548 109.3293 106.9148 113.461 109.4163 109.2674 108.7739 108.9243 106.7803 109.4288 107.4228 107.8507 112.4424 109.8812 109.6818 115.8831 108.7037 108.4207 108.6123 108.5169 106.2912 113.4995 108.8668 108.8484 109.1953 109.4665 106.742 111.2134 109.5891 109.4105 109.6942 109.6825 107.1619 111.6321 111.6123 110.6454 108.8825 105.6155 108.2184 110.9169 110.9022 111.6027 106.2839 108.419 108.5257 111.4837 109.8812 109.8566 109.0687 109.2184 107.2308 110.263 110.9907 111.0043 108.0804 108.0821 108.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 9 10 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 31 32 12 31 32 12 31 32 34 35 36 34 35 36 34 35 36 57.6658 -179.993 -61.8349 179.0395 -59.6165 56.1636 -59.506 61.8381 177.6181 58.8057 -179.8502 -64.0702 -178.8052 -57.139 59.4435 59.4417 -178.8921 -62.3096 -57.5076 64.1586 -179.2589 59.7218 -59.5665 177.964 -60.968 179.7437 57.2742 -177.4859 63.2259 -59.2437 -179.0634 58.3348 -56.8103 58.9123 -63.6895 -178.8346 -57.1209 -179.7227 65.1322 -53.5437 -175.6567 63.7706 66.9082 -55.2048 -175.7775 -170.5098 67.3773 -53.1955 60.7204 -57.1382 -178.2718 -58.493 -176.3516 62.5148 177.4175 59.5589 -61.5747 177.6407 55.8064 -60.1906 -59.7093 178.4564 62.4595 55.4385 -66.3958 177.6072 179.6649 -58.8798 58.3441 -58.6839 62.7713 179.9953 57.8399 179.2951 -63.481 -178.6735 -57.6309 60.1118 59.9327 -179.0247 -61.282 -57.5118 63.5307 -178.7266 -179.9324 -60.1977 60.322 58.5521 178.2868 -61.1935 -58.3466 61.388 -178.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6284 LenP2D= 20330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00315 0.00339 0.00343 0.00344 0.00371 0.00376 0.00381 0.00490 0.00518 0.00744 0.03431 0.03444 0.03451 0.03468 0.03505 0.03523 0.03547 0.04100 0.04661 0.04784 0.04800 0.04809 0.04813 0.04828 0.04887 0.05527 0.05539 0.05581 0.05611 0.05630 0.05724 0.06259 0.07015 0.08321 0.08446 0.08451 0.08460 0.08473 0.08488 0.08769 0.12139 0.12275 0.12278 0.12298 0.12302 0.12310 0.12532 0.15514 0.15650 0.16000 0.16000 0.16000 0.16001 0.16006 0.16070 0.16134 0.16449 0.16736 0.17329 0.21505 0.21731 0.21911 0.21927 0.22025 0.22622 0.22980 0.27361 0.28904 0.29182 0.29250 0.29351 0.29385 0.29522 0.29623 0.29923 0.30988 0.33645 0.33924 0.33962 0.33981 0.33999 0.34009 0.34017 0.34024 0.34054 0.34062 0.34082 0.34088 0.34100 0.34128 0.34160 0.34197 0.34232 0.34259 0.34272 0.34276 0.34335 0.34475 0.35648 0.36451 0.52671 RFO step: Lambda=-5.77596827D-08. 1 2 3 0.00095010 0.00000132 0.00000000 0.00000136 0.00000007 0.00000007 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 R32 R33 R34 R35 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.82212 1.87525 2.91741 2.92024 2.09408 2.09466 2.93811 2.10212 2.09669 2.92009 2.09913 2.09894 2.90724 2.92126 2.92062 2.09802 2.09780 2.92024 2.09838 2.09843 2.92150 2.09819 2.09815 2.08310 2.08803 2.08597 2.09341 2.08658 2.08941 2.91796 2.09638 2.09635 2.08946 2.09103 2.09097 1.88523 1.96509 1.90028 1.91684 1.91590 1.90235 1.86048 2.01059 1.90001 1.91358 1.88408 1.89747 1.85136 1.97694 1.91184 1.90701 1.90602 1.90530 1.85259 1.91045 1.81431 1.90188 1.97035 1.92500 1.93783 1.97803 1.90708 1.90664 1.90698 1.90763 1.85333 1.97930 1.90687 1.90667 1.90654 1.90676 1.85347 1.97818 1.90828 1.90826 1.90552 1.90608 1.85337 1.92950 1.93277 1.91923 1.89948 1.88339 1.89846 1.93798 1.92033 1.94141 1.89071 1.87916 1.89267 1.97218 1.90479 1.90453 1.91225 1.91238 1.85394 1.94763 1.93648 1.93643 1.88143 1.88160 1.87747 1.07590 -3.09792 -1.03059 -2.96422 -0.84577 1.17241 -0.83539 1.28306 -2.98194 1.19569 -2.96905 -0.95087 -3.11074 -0.97824 1.04438 1.05247 -3.09820 -1.07559 -0.97926 1.15325 -3.10732 1.05712 -0.95461 -3.13369 -1.06993 -3.08167 1.02244 -3.07096 1.20049 -0.97859 -3.12938 1.02281 -0.99784 1.01806 -1.11294 -3.13359 -1.00036 -3.13136 1.13117 -0.95445 -3.06111 1.12342 1.11421 -0.99246 -3.09111 -2.99690 1.17963 -0.91902 1.15197 -0.94106 -3.03877 -0.94557 -3.03860 1.14688 3.14007 1.04704 -1.05066 -3.13699 1.01502 -1.00569 -1.00594 -3.13710 1.12537 1.01521 -1.11596 -3.13667 -3.13789 -1.00778 1.01449 -1.00654 1.12357 -3.13735 1.01404 -3.13904 -1.11677 -3.14018 -1.00806 1.01088 1.01136 -3.13970 -1.12076 -1.00816 1.12397 -3.14028 -3.13932 -1.04083 1.04521 1.01593 3.11441 -1.08273 -1.01160 1.08688 -3.11027 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 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 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00003 0.00002 0.00004 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 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0.00035 0.00053 0.00039 0.00038 0.00056 0.00042 0.00007 -0.00002 -0.00015 0.00022 0.00013 0.00000 0.00021 0.00012 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00013 -0.00015 -0.00015 0.00023 0.00024 0.00025 0.00024 0.00025 0.00025 0.00024 0.00026 0.00026 0.00020 0.00021 0.00018 0.00023 0.00024 0.00022 0.00018 0.00019 0.00017 0.00038 0.00002 0.00010 0.00001 -0.00004 -0.00003 -0.00026 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00019 -0.00012 0.00003 0.00003 0.00001 0.00003 0.00000 0.00002 0.00007 -0.00002 -0.00001 0.00003 0.00006 0.00002 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00021 -0.00017 -0.00016 -0.00003 0.00018 0.00004 0.00015 -0.00015 -0.00006 -0.00010 0.00000 0.00012 0.00023 0.00001 -0.00009 0.00001 0.00002 0.00004 0.00001 -0.00027 -0.00002 0.00006 -0.00009 0.00010 0.00020 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00007 0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00001 0.00012 -0.00011 -0.00007 0.00004 -0.00005 0.00017 0.00016 -0.00005 -0.00018 -0.00006 0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00448 0.00424 0.00449 -0.00004 -0.00019 -0.00001 -0.00004 -0.00019 0.00000 0.00004 -0.00011 0.00007 0.00073 0.00070 0.00067 0.00092 0.00089 0.00086 0.00061 0.00058 0.00055 0.00011 0.00036 0.00007 0.00029 0.00053 0.00025 -0.00004 0.00021 -0.00008 0.00025 0.00026 0.00031 0.00035 0.00036 0.00041 0.00030 0.00032 0.00036 0.00092 0.00106 0.00092 0.00054 0.00068 0.00054 0.00077 0.00090 0.00076 -0.00035 -0.00036 -0.00050 -0.00011 -0.00012 -0.00026 -0.00022 -0.00024 -0.00038 0.00006 0.00002 0.00004 0.00006 0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00002 -0.00008 0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00008 0.00002 0.00034 0.00031 0.00035 0.00036 0.00034 0.00038 0.00032 0.00029 0.00033 0.00033 0.00031 0.00035 0.00038 0.00036 0.00039 0.00030 0.00028 0.00032 2.82250 1.87527 2.91751 2.92025 2.09404 2.09463 2.93785 2.10208 2.09673 2.92010 2.09914 2.09894 2.90706 2.92114 2.92065 2.09805 2.09781 2.92027 2.09839 2.09845 2.92157 2.09818 2.09815 2.08313 2.08809 2.08599 2.09346 2.08661 2.08943 2.91796 2.09639 2.09635 2.08949 2.09104 2.09098 1.88503 1.96492 1.90012 1.91681 1.91608 1.90240 1.86063 2.01044 1.89995 1.91348 1.88409 1.89759 1.85159 1.97695 1.91175 1.90702 1.90605 1.90534 1.85259 1.91018 1.81429 1.90193 1.97026 1.92510 1.93803 1.97806 1.90708 1.90667 1.90695 1.90765 1.85328 1.97935 1.90688 1.90667 1.90655 1.90672 1.85346 1.97811 1.90831 1.90829 1.90549 1.90607 1.85343 1.92951 1.93277 1.91935 1.89936 1.88332 1.89851 1.93793 1.92050 1.94157 1.89065 1.87898 1.89261 1.97220 1.90474 1.90450 1.91225 1.91238 1.85401 1.94760 1.93649 1.93642 1.88143 1.88160 1.87750 1.08039 -3.09369 -1.02610 -2.96426 -0.84596 1.17241 -0.83542 1.28287 -2.98195 1.19573 -2.96916 -0.95079 -3.11001 -0.97754 1.04505 1.05340 -3.09731 -1.07473 -0.97865 1.15383 -3.10677 1.05723 -0.95426 -3.13362 -1.06964 -3.08113 1.02269 -3.07099 1.20070 -0.97866 -3.12913 1.02307 -0.99753 1.01841 -1.11258 -3.13318 -1.00006 -3.13105 1.13153 -0.95352 -3.06006 1.12434 1.11475 -0.99178 -3.09057 -2.99613 1.18053 -0.91826 1.15163 -0.94142 -3.03927 -0.94568 -3.03872 1.14662 3.13985 1.04680 -1.05104 -3.13693 1.01505 -1.00565 -1.00588 -3.13708 1.12541 1.01520 -1.11600 -3.13670 -3.13791 -1.00786 1.01451 -1.00652 1.12353 -3.13729 1.01402 -3.13911 -1.11674 -3.13985 -1.00774 1.01124 1.01172 -3.13936 -1.12038 -1.00784 1.12426 -3.13994 -3.13899 -1.04052 1.04555 1.01630 3.11477 -1.08234 -1.01131 1.08716 -3.10995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.007825 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 33 3 4 13 14 5 15 16 6 17 18 9 10 7 19 20 8 21 22 11 23 24 25 26 27 28 29 30 12 31 32 34 35 36 1.4934 0.9923 1.5438 1.5453 1.1081 1.1084 1.5548 1.1124 1.1095 1.5452 1.1108 1.1107 1.5384 1.5459 1.5455 1.1102 1.1101 1.5453 1.1104 1.1104 1.546 1.1103 1.1103 1.1023 1.1049 1.1038 1.1078 1.1042 1.1057 1.5441 1.1094 1.1093 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 3 3 9 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 11 11 23 5 5 5 25 25 26 5 5 5 28 28 29 8 8 8 12 12 31 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 9 10 9 10 10 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 34 35 36 35 36 36 108.016 112.5915 108.878 109.8266 109.773 108.9968 106.5976 115.1985 108.8624 109.6402 107.9501 108.717 106.0752 113.2705 109.5403 109.2636 109.2071 109.1656 106.1453 109.4606 103.9522 108.9694 112.8925 110.2945 111.0292 113.3328 109.2674 109.2427 109.2617 109.2994 106.1882 113.4056 109.2559 109.2443 109.2369 109.2495 106.196 113.3411 109.3365 109.3353 109.1781 109.2102 106.1904 110.5522 110.7394 109.9635 108.832 107.9104 108.7739 111.0379 110.0268 111.2347 108.3295 107.6678 108.442 112.9974 109.1362 109.1217 109.5638 109.5716 106.2231 111.5908 110.9522 110.9493 107.7982 107.8077 107.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 9 10 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 31 32 12 31 32 12 31 32 34 35 36 34 35 36 34 35 61.6448 -177.4979 -59.0485 -169.8372 -48.459 67.1743 -47.8642 73.5139 -170.8527 68.5078 -170.1141 -54.4807 -178.2325 -56.0488 59.8386 60.3023 -177.514 -61.6265 -56.1075 66.0762 -178.0364 60.5686 -54.6954 -179.5474 -61.3025 -176.5665 58.5815 -175.9528 68.7832 -56.0688 -179.3001 58.6024 -57.1722 58.3307 -63.7668 -179.5414 -57.3165 -179.414 64.8114 -54.6858 -175.3888 64.3675 63.8394 -56.8636 -177.1074 -171.7095 67.5876 -52.6562 66.0032 -53.9189 -174.1085 -54.1769 -174.099 65.7114 179.913 59.9909 -60.1987 -179.7365 58.1566 -57.6218 -57.6359 -179.7428 64.4788 58.1672 -63.9397 -179.7181 -179.7877 -57.7417 58.1259 -57.6703 64.3757 -179.7567 58.1005 -179.8535 -63.9859 -179.9193 -57.7573 57.9193 57.9465 -179.8916 -64.2149 -57.7632 64.3988 -179.9246 -179.8696 -59.6352 59.8859 58.2084 178.4428 -62.0361 -57.9606 62.2738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985014 0.000000 2.427131 1.535019 0.000000 4.392368 1.531404 2.527728 0.000000 1.429136 2.587796 1.543163 3.930320 0.000000 5.404659 2.561284 3.911843 1.531968 5.147263 0.000000 6.810854 3.954926 5.124189 2.596468 6.494285 1.531684 0.000000 7.890251 5.119866 6.443974 3.953561 7.706961 2.560293 1.529828 0.000000 2.385361 3.094681 2.553801 4.492608 1.529286 5.477820 6.892497 7.971141 0.000000 2.394260 3.916500 2.517358 5.042304 1.532188 6.413381 7.637819 8.956831 2.502927 0.000000 9.248518 6.440952 7.648230 5.120532 9.004443 3.907377 2.524286 1.529247 9.332666 10.161304 0.000000 10.382466 7.640430 8.947253 6.435579 10.227380 5.080332 3.877821 2.520573 10.457885 11.463510 1.520406 0.000000 2.673591 1.096030 2.170508 2.160825 2.839514 2.802725 4.236763 5.227349 3.454329 4.229412 6.610096 7.711015 0.000000 3.350874 1.095142 2.172505 2.146250 2.837040 2.770528 4.217252 5.219660 2.755885 4.250598 6.602623 7.702543 1.766079 0.000000 2.679266 2.142739 1.098215 2.735126 2.165271 4.171827 5.219555 6.594521 3.490224 2.719875 7.700593 9.048698 2.486284 3.059077 0.000000 3.369147 2.160464 1.097542 2.728928 2.169600 4.163915 5.210351 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85950 0.94112 0.91456 1.35189 1.14761 0.96848 0.53809 0.38703 0.19884 1.17424 0.81418 0.72333 0.60779 0.85933 0.88818 0.93098 0.04049 0.12783 0.21518 1.17429 0.81412 0.72525 0.62390 0.86839 0.88497 0.91798 0.03600 0.14692 0.30182 1.17427 0.81418 0.72425 0.60611 0.86823 0.88526 0.91929 0.04322 0.14677 0.20522 1.17445 0.81400 0.74556 0.43864 0.89761 0.85969 0.75839 -0.01379 0.04500 -0.04768 1.17427 0.81419 0.72474 0.60337 0.86670 0.88522 0.92080 0.04576 0.14905 0.20640 1.17427 0.81419 0.72537 0.60155 0.86779 0.88543 0.92006 0.04509 0.14461 0.20669 1.17427 0.81421 0.72669 0.59562 0.86753 0.88429 0.92081 0.03925 0.13669 0.20303 1.17420 0.81426 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-103.8120 -46.2818 -4.1222 -14.8665 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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056632 0.000000 2.488919 1.543826 0.000000 4.391348 1.545326 2.569905 0.000000 1.493402 2.616225 1.554780 3.975295 0.000000 5.413155 2.581204 3.955744 1.545246 5.192731 0.000000 6.772138 3.964778 5.152116 2.582296 6.526121 1.545528 0.000000 7.911234 5.164631 6.501285 3.966044 7.774288 2.583438 1.545323 0.000000 2.388513 3.093668 2.577811 4.586336 1.538447 5.536051 6.986358 8.068607 0.000000 2.474030 3.956904 2.544466 5.106731 1.545863 6.479970 7.686809 9.037959 2.542310 0.000000 9.262809 6.511563 7.734948 5.165166 9.095604 3.966871 2.582871 1.545992 9.483784 10.268527 0.000000 10.443550 7.741378 9.062158 6.507106 10.350083 5.160194 3.961446 2.576760 10.618716 11.601024 1.544118 0.000000 2.630869 1.108140 2.172195 2.185091 2.770394 2.835519 4.268785 5.308617 3.255560 4.218492 6.710174 7.845665 0.000000 3.557319 1.108449 2.184693 2.175282 2.942268 2.790644 4.241218 5.264416 2.844785 4.325067 6.678020 7.802786 1.777180 0.000000 2.721813 2.175141 1.112394 2.717957 2.172741 4.193420 5.185709 6.616274 3.514709 2.746949 7.729010 9.121816 2.587993 3.090928 0.000000 3.440804 2.183091 1.109519 2.876272 2.180710 4.285909 5.346673 6.734063 2.886424 2.737391 7.889258 9.250634 3.087368 2.483882 1.775377 0.000000 5.015756 2.184081 2.785790 1.110810 4.293792 2.179695 2.813506 4.253551 4.855552 5.223400 5.285223 6.687176 3.101064 2.547998 2.972169 2.645772 0.000000 4.426170 2.180424 2.811311 1.110710 4.206170 2.179082 2.804872 4.250274 5.119301 5.179500 5.276471 6.682373 2.525148 3.091776 2.500859 3.259163 1.775880 0.000000 5.716677 2.815053 4.240457 2.180043 5.360923 1.110227 2.180216 2.810196 5.399043 6.701275 4.254738 5.276330 3.175623 2.567098 4.727055 4.431330 2.532140 3.095054 0.000000 5.196203 2.803418 4.251057 2.179634 5.281630 1.110108 2.180617 2.814895 5.625463 6.659731 4.255883 5.280279 2.603644 3.096620 4.442505 4.818387 3.095200 2.538160 1.775431 0.000000 6.789027 4.250394 5.275439 2.812823 6.665874 2.180283 1.110417 2.179857 7.343298 7.733071 2.809167 4.249354 4.447192 4.774300 5.074609 5.563061 3.142100 2.577695 3.095792 2.534514 0.000000 7.191836 4.254685 5.261733 2.808467 6.724545 2.180151 1.110443 2.180039 7.168176 7.763445 2.812743 4.250955 4.802432 4.446870 5.319518 5.225370 2.582288 3.122057 2.537521 3.095948 1.775941 0.000000 7.767367 5.281144 6.688032 4.256016 7.836637 2.812184 2.181073 1.110317 8.131536 9.171051 2.179606 2.803248 5.190487 5.433272 6.780925 7.087539 4.789920 4.449171 3.131029 2.587041 2.537674 3.096370 0.000000 8.125349 5.287950 6.679913 4.255247 7.889942 2.815158 2.181042 1.110295 7.977913 9.199481 2.180006 2.802303 5.501664 5.152076 6.968027 6.828025 4.444171 4.786289 2.585123 3.142825 3.096200 2.535195 1.775678 0.000000 2.580698 2.795382 2.866259 4.305597 2.184641 4.984176 6.500316 7.432407 1.102329 3.499433 8.906895 9.941869 2.760137 2.357869 3.840447 3.334627 4.731357 4.941112 4.758359 4.953036 6.932651 6.792995 7.412128 7.286366 0.000000 3.375976 3.376816 2.815157 4.710619 2.188979 5.679137 7.055113 8.154890 1.104938 2.860995 9.524324 10.675333 3.842367 2.923244 3.836170 2.685646 4.735129 5.366265 5.413417 5.962714 7.506422 7.074422 8.355820 7.973985 1.795090 0.000000 2.655840 4.126779 3.528089 5.642022 2.178282 6.569257 8.040479 9.091652 1.103848 2.728252 10.527544 11.633653 4.130655 3.904969 4.335790 3.854582 5.945126 6.109165 6.431332 6.570610 8.370125 8.258267 9.093976 8.995463 1.783820 1.795672 0.000000 2.788532 4.226094 2.755899 5.145966 2.201451 6.596059 7.666989 9.083054 3.511205 1.107783 10.218983 11.606329 4.455706 4.824845 2.492890 3.014320 5.268318 4.986374 6.984483 6.768970 7.559073 7.746599 9.213533 9.370222 4.355286 3.862678 3.760423 0.000000 2.674045 4.785474 3.504282 6.051244 2.185856 7.350359 8.626167 9.925469 2.789089 1.104169 11.205200 12.497463 4.879235 5.074099 3.730401 3.777746 6.247503 6.129807 7.533867 7.427788 8.678060 8.764058 9.986168 10.064130 3.758433 3.243406 2.517084 1.793239 0.000000 3.444693 4.290983 2.851398 5.334634 2.202343 6.735776 7.882172 9.258133 2.809821 1.105670 10.447068 11.801223 4.786602 4.499446 3.185054 2.591148 5.226021 5.521501 6.855206 7.076580 8.009026 7.808219 9.512033 9.346214 3.850222 2.684655 3.065378 1.786942 1.792794 0.000000 9.571479 6.689865 7.805916 5.279119 9.236789 4.252208 2.808018 2.178350 9.617062 10.323568 1.109358 2.182242 7.059409 6.809113 7.816311 7.805328 5.163278 5.448090 4.447427 4.787552 3.127728 2.580994 3.093424 2.534484 9.121502 9.537485 10.693399 10.275922 11.309348 10.389169 0.000000 9.270158 6.685014 7.813735 5.280652 9.191956 4.250600 2.809050 2.178150 9.745068 10.299162 1.109342 2.182330 6.820112 7.024375 7.651266 8.034214 5.464727 5.155927 4.785130 4.442705 2.578244 3.135130 2.532538 3.093552 9.222207 9.859097 10.776543 10.134483 11.240838 10.539488 1.774529 0.000000 0.992340 3.353461 2.664591 4.444216 2.032653 5.550116 6.775425 7.979516 3.263339 2.628998 9.242204 10.475735 2.922148 4.089010 2.471099 3.648682 5.083345 4.230500 6.028080 5.320012 6.631781 7.208271 7.825032 8.322213 3.514974 4.155441 3.550060 2.524941 2.911921 3.668624 9.561132 9.132603 0.000000 11.385797 8.672206 9.931583 7.362395 11.269959 6.100616 4.781882 3.540691 11.598322 12.467617 2.205302 1.105692 8.812217 8.776314 9.926687 10.079119 7.467443 7.459423 6.267533 6.269185 4.937431 4.941074 3.819345 3.819927 10.960242 11.630510 12.628505 12.418376 13.393531 12.644142 2.532025 2.530578 11.367809 0.000000 10.373834 7.858083 9.234107 6.723931 10.435459 5.316584 4.283384 2.842050 10.706316 11.742236 2.197875 1.106524 7.805671 7.956935 9.277242 9.546852 7.074171 6.844580 5.492737 5.202392 4.473260 4.814647 2.615374 3.161934 9.967136 10.868519 11.675525 11.744490 12.583715 12.038032 3.108389 2.549109 10.396013 1.787429 0.000000 10.647575 7.864092 9.228995 6.724133 10.477044 5.319717 4.283795 2.843947 10.591417 11.765340 2.197813 1.106492 8.018950 7.768540 9.415883 9.355221 6.843622 7.069665 5.201623 5.503754 4.813507 4.472015 3.166908 2.616503 9.875911 10.577930 11.600652 11.868799 12.647048 11.907290 2.547385 3.108349 10.778421 1.787511 1.785489 0.000000 3.2267897 0.1934991 0.1916577 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= 161 161 161 161 162 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6261 LenP2D= 20202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.665172696652 -507.796619775478 -0.131447078826 -508.077191006127 -0.280571230649 -508.081307332819 -0.004116326692 -508.085066099508 -0.003758766689 -508.085081101620 -0.000015002111 -508.085084525663 -0.000003424043 -508.084950596493 0.000133929169 -508.084950817069 -0.000000220575 -508.084950816522 0.000000000547 -508.084950839651 -0.000000023129 -508.084950839867 -0.000000000216 -508.084950839907 -0.000000000040 -508.084950839911 -0.000000000004 -508.084950840 14 5.059659014019e+02 -2.606816338836e+03 8.797759828513e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28611364e-01 -6.76500965e-01 -1.10639574e-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 33 34 35 36 8 6 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 1 1 1 1 0.001860974 0.030781797 0.014946364 -0.001751228 -0.005657738 -0.002216117 -0.002722175 0.007109353 -0.002073053 -0.005175126 0.000727209 0.000226547 0.001831526 -0.015272674 -0.021356167 0.000643903 0.003258805 0.001295463 0.007551603 0.001051733 0.000611769 0.003417557 -0.008908344 -0.001924863 0.000883996 0.007439187 0.002303987 0.004267768 -0.003398710 -0.002345529 -0.000038096 0.005726336 0.000621960 -0.006575887 -0.001677148 0.000055389 0.001499463 0.004638493 0.005417931 0.000888612 0.006087299 -0.004984565 0.001566533 -0.007043387 0.005652530 0.000066765 -0.003878389 -0.005705595 0.000639535 -0.005476367 -0.006881640 -0.000117869 -0.006887350 0.005666455 0.000396271 0.006496457 -0.005499593 0.000150564 0.005372619 0.006784950 -0.000854428 -0.006569132 0.005388280 -0.001331544 -0.004899506 -0.006810806 -0.000090164 0.004597796 0.006689802 -0.000428128 0.006298054 -0.005219607 -0.005790456 0.002307779 0.000860291 -0.001476614 -0.003505794 -0.004656011 0.006141656 -0.000028497 0.000938241 -0.002322254 -0.007040660 0.004628587 0.004154534 0.004671771 -0.000951209 0.000744521 -0.004325729 -0.005289317 0.001426432 -0.004946516 -0.006234977 0.001205509 -0.006242512 0.004821284 -0.001024487 -0.008944761 0.014297879 -0.008107594 -0.001696599 -0.000200379 -0.000826129 0.004318009 0.005871791 -0.000705542 0.005517115 -0.004730073 0.030781797 0.006114025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.092815338633 -508.092830742515 -0.000015403881 -508.092830688234 0.000000054280 -508.092830796708 -0.000000108474 -508.092830798778 -0.000000002070 -508.092830799124 -0.000000000347 -508.092830799132 -0.000000000008 -508.092830799 7 5.052444711643e+02 -2.589810242588e+03 8.717632070581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745951 -9.952768 -9.888878 -9.884346 -9.883202 -9.883039 -9.881867 -9.881732 -9.881483 -9.880491 -9.876213 -9.875249 -0.912745 -0.728424 -0.715808 -0.693984 -0.662182 -0.621238 -0.618101 -0.574383 -0.530367 -0.507935 -0.505682 -0.498738 -0.426468 -0.421955 -0.407455 -0.396662 -0.388475 -0.371911 -0.370403 -0.361847 -0.344079 -0.341086 -0.334855 -0.327382 -0.317240 -0.312287 -0.306788 -0.296099 -0.292136 -0.285091 -0.279150 -0.273636 -0.269848 -0.267789 -0.259389 -0.253760 -0.208429 0.046522 0.085324 0.092086 0.095402 0.099004 0.111145 0.114541 0.116563 0.122336 0.133315 0.141043 0.145876 0.148911 0.154410 0.157718 0.168126 0.169458 0.172926 0.176103 0.181521 0.186691 0.188988 0.193591 0.198565 0.205149 0.206668 0.208602 0.217079 0.219714 0.232195 0.241085 0.244533 0.248535 0.262970 0.263386 0.276500 0.282429 0.286939 0.299878 0.308762 0.312006 0.314742 0.322102 0.330898 0.334418 0.349274 0.356419 0.370653 0.382341 0.387447 0.397116 0.404335 0.419736 0.424301 0.443426 0.451022 0.477842 0.483586 0.496867 0.500487 0.515870 0.521894 0.542473 0.544908 0.569954 0.598544 0.625427 0.691712 0.763000 0.807244 0.828542 0.848440 0.867374 0.875916 0.899063 0.942667 0.949806 0.973746 0.978692 0.988254 0.998313 1.018328 1.029787 1.039907 1.044562 1.063308 1.085790 1.089992 1.093929 1.111538 1.127279 1.133456 1.145447 1.148379 1.175507 1.185339 1.189892 1.195020 1.206459 1.249846 1.265453 1.278096 1.317082 1.354241 1.449812 1.551697 1.697252 22.471891 22.530063 22.574897 22.607950 22.634192 22.644968 22.650471 22.663494 22.681521 22.695413 22.701524 41.530627 29.118478 15.962412 15.957085 15.958939 15.958125 15.955798 15.958730 15.957649 15.958165 15.957654 15.957731 15.955730 2.486667 1.378828 1.412721 1.394138 1.382917 1.401478 1.340858 1.435009 1.444835 1.145841 1.318221 1.521696 1.131843 1.010450 0.932725 1.050399 1.036519 1.021520 0.998617 1.152940 1.133242 1.024697 1.143887 1.192840 1.206928 1.179456 1.170414 1.279573 1.351137 1.243576 1.145550 1.192621 1.080531 1.007414 1.787456 1.591154 2.237041 1.311754 1.056520 0.997337 1.083931 1.297381 1.115705 1.432441 1.069995 1.143169 1.064223 1.149928 1.156168 1.002589 1.093134 0.967870 1.161164 1.171793 1.011805 1.255340 0.860659 1.184856 1.154050 1.099363 1.137523 1.121618 1.279488 1.220995 1.358469 1.156675 1.413494 1.392518 1.567998 1.339589 1.555242 1.519977 1.395594 1.324295 1.646617 1.758889 1.220665 1.062774 1.216223 1.336475 1.439942 1.241576 1.806781 1.450516 1.748200 1.545733 2.085003 2.043032 2.062563 1.940029 2.184934 2.065654 2.068225 1.817974 2.215074 2.341962 2.084793 2.544961 2.369892 2.075918 1.205819 1.932610 1.779011 1.970397 2.380485 2.298421 2.498352 2.458931 3.004360 2.969855 3.011399 3.108038 3.123788 3.172809 3.120262 2.914213 2.649204 3.126162 3.010676 2.775035 2.690781 2.812549 2.563536 2.597840 2.617279 2.649484 2.671126 2.583937 2.616299 2.594429 2.602531 2.559104 2.569956 2.679350 2.704647 2.618796 2.624914 2.678600 2.805347 2.747605 2.767063 2.797906 2.846292 5.019802 57.418011 57.418054 57.416215 57.411535 57.401747 57.395273 57.385018 57.387010 57.379314 57.375547 57.372459 105.848945 5.052444711643D+02 PT1029.400S 2017-07-11T19:32:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O C 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 H H H H -0.439412 -0.381534 -0.493653 -0.386798 0.328131 -0.390496 -0.385044 -0.362401 -0.755767 -0.748696 -0.367821 -0.703972 0.218321 0.213372 0.200691 0.207132 0.192760 0.194103 0.195302 0.193944 0.192933 0.194882 0.195449 0.193601 0.241005 0.205925 0.227718 0.201529 0.237478 0.212514 0.200908 0.201122 0.325841 0.216835 0.212010 0.212091 0.00000 -9.88304 -9.88187 -9.88173 -9.88148 -9.88049 -9.87621 -9.87525 -0.91275 -0.72842 -0.71581 -0.69398 -0.66218 -0.62124 -0.61810 -0.57438 -0.53037 -0.50793 -0.50568 -0.49874 -0.42647 -0.42195 -0.40746 -0.39666 -0.38848 -0.37191 -0.37040 -0.36185 -0.34408 -0.34109 -0.33485 -0.32738 -0.31724 -0.31229 -0.30679 -0.29610 -0.29214 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22.68152 22.69541 22.70152 41.53063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74595 -9.95277 -9.88888 -9.88435 -9.88320 -9.88304 -9.88187 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85942 0.94621 0.93029 1.34897 1.12047 0.95602 0.54820 0.38707 0.22980 1.17428 0.81421 0.72172 0.62300 0.85304 0.88201 0.92534 0.03978 0.13483 0.20683 1.17433 0.81415 0.72414 0.63322 0.86218 0.87915 0.91070 0.03814 0.14935 0.27718 1.17431 0.81420 0.72265 0.62472 0.86082 0.87728 0.91217 0.04877 0.14699 0.20140 1.17456 0.81398 0.74538 0.47075 0.88938 0.86554 0.71824 -0.00081 0.03996 -0.02806 1.17431 0.81421 0.72359 0.61854 0.85874 0.87768 0.91487 0.04867 0.14267 0.21020 1.17431 0.81422 0.72388 0.61742 0.85997 0.87738 0.91349 0.04739 0.14365 0.19990 1.17432 0.81423 0.72487 0.61190 0.85849 0.87684 0.91384 0.03961 0.13943 0.20016 1.17423 0.81428 0.72637 0.69833 0.93252 0.88803 0.89605 0.24699 0.17602 0.18118 1.17426 0.81425 0.72622 0.69505 0.89313 0.89787 0.91657 0.18444 0.18880 0.24546 1.17431 0.81428 0.72450 0.60686 0.85315 0.87921 0.91605 0.04955 0.14070 0.19794 1.17427 0.81436 0.72499 0.68408 0.88537 0.89728 0.91575 0.17172 0.19508 0.23371 0.51100 0.27009 0.51544 0.27875 0.51344 0.29342 0.51286 0.28562 0.51395 0.29717 0.51402 0.29614 0.51371 0.29438 0.51367 0.29212 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AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000137918 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18831.inp" -scrdir="/scratch/" chk=000137918-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 000137918 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 16 12 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 1 1 1 1 15.9949146 12.0000000 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 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 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 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| 0.000112 0.000035 0.068202 0.028815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.7097423097 168 384 168 49 49 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 36 36 36 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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056632 0.000000 2.488919 1.543826 0.000000 4.391348 1.545326 2.569905 0.000000 1.493402 2.616225 1.554780 3.975296 0.000000 5.413154 2.581204 3.955744 1.545246 5.192730 0.000000 6.772137 3.964778 5.152116 2.582295 6.526121 1.545528 0.000000 7.911234 5.164631 6.501286 3.966045 7.774289 2.583439 1.545323 0.000000 2.388512 3.093667 2.577811 4.586336 1.538446 5.536050 6.986357 8.068607 0.000000 2.474030 3.956903 2.544466 5.106731 1.545864 6.479970 7.686808 9.037959 2.542310 0.000000 9.262809 6.511563 7.734948 5.165165 9.095604 3.966872 2.582871 1.545992 9.483783 10.268526 0.000000 10.443551 7.741378 9.062158 6.507106 10.350083 5.160195 3.961446 2.576760 10.618716 11.601025 1.544118 0.000000 2.630869 1.108140 2.172194 2.185092 2.770394 2.835519 4.268785 5.308618 3.255559 4.218491 6.710175 7.845666 0.000000 3.557319 1.108449 2.184693 2.175282 2.942268 2.790643 4.241217 5.264417 2.844785 4.325067 6.678020 7.802786 1.777179 0.000000 2.721813 2.175140 1.112393 2.717957 2.172741 4.193419 5.185709 6.616275 3.514708 2.746948 7.729010 9.121816 2.587993 3.090928 0.000000 3.440804 2.183092 1.109520 2.876272 2.180711 4.285909 5.346673 6.734063 2.886424 2.737391 7.889257 9.250634 3.087368 2.483882 1.775377 0.000000 5.015756 2.184082 2.785790 1.110810 4.293792 2.179696 2.813506 4.253551 4.855552 5.223400 5.285223 6.687176 3.101064 2.547998 2.972170 2.645772 0.000000 4.426170 2.180424 2.811310 1.110709 4.206170 2.179082 2.804872 4.250275 5.119300 5.179500 5.276471 6.682374 2.525148 3.091776 2.500859 3.259162 1.775879 0.000000 5.716678 2.815053 4.240457 2.180044 5.360923 1.110227 2.180216 2.810196 5.399043 6.701275 4.254738 5.276330 3.175624 2.567099 4.727056 4.431330 2.532140 3.095055 0.000000 5.196204 2.803419 4.251057 2.179635 5.281631 1.110108 2.180617 2.814895 5.625463 6.659731 4.255882 5.280279 2.603645 3.096621 4.442506 4.818387 3.095200 2.538161 1.775431 0.000000 6.789028 4.250394 5.275439 2.812824 6.665874 2.180283 1.110417 2.179857 7.343298 7.733071 2.809167 4.249354 4.447192 4.774300 5.074609 5.563062 3.142100 2.577696 3.095792 2.534513 0.000000 7.191836 4.254686 5.261733 2.808467 6.724545 2.180152 1.110443 2.180039 7.168176 7.763445 2.812743 4.250955 4.802432 4.446870 5.319518 5.225370 2.582288 3.122057 2.537521 3.095948 1.775941 0.000000 7.767367 5.281144 6.688032 4.256016 7.836637 2.812184 2.181073 1.110317 8.131536 9.171051 2.179606 2.803248 5.190488 5.433272 6.780925 7.087539 4.789920 4.449172 3.131029 2.587041 2.537673 3.096369 0.000000 8.125349 5.287950 6.679913 4.255247 7.889942 2.815158 2.181042 1.110295 7.977913 9.199481 2.180006 2.802303 5.501665 5.152076 6.968027 6.828025 4.444171 4.786289 2.585123 3.142824 3.096200 2.535195 1.775677 0.000000 2.580698 2.795382 2.866259 4.305598 2.184640 4.984175 6.500316 7.432407 1.102329 3.499433 8.906895 9.941870 2.760137 2.357870 3.840446 3.334628 4.731357 4.941111 4.758360 4.953037 6.932651 6.792995 7.412128 7.286366 0.000000 3.375975 3.376815 2.815157 4.710619 2.188978 5.679136 7.055113 8.154890 1.104938 2.860995 9.524323 10.675333 3.842367 2.923244 3.836169 2.685646 4.735128 5.366264 5.413417 5.962714 7.506422 7.074421 8.355819 7.973985 1.795089 0.000000 2.655840 4.126778 3.528089 5.642022 2.178281 6.569256 8.040479 9.091653 1.103848 2.728253 10.527544 11.633653 4.130654 3.904969 4.335789 3.854583 5.945126 6.109164 6.431332 6.570610 8.370125 8.258267 9.093976 8.995463 1.783820 1.795672 0.000000 2.788532 4.226094 2.755899 5.145966 2.201452 6.596059 7.666989 9.083054 3.511205 1.107782 10.218983 11.606330 4.455706 4.824845 2.492890 3.014320 5.268318 4.986373 6.984483 6.768970 7.559074 7.746599 9.213534 9.370222 4.355286 3.862678 3.760423 0.000000 2.674045 4.785474 3.504282 6.051244 2.185856 7.350358 8.626167 9.925469 2.789088 1.104169 11.205200 12.497463 4.879234 5.074099 3.730401 3.777746 6.247503 6.129806 7.533867 7.427788 8.678060 8.764058 9.986168 10.064129 3.758433 3.243406 2.517084 1.793239 0.000000 3.444692 4.290983 2.851398 5.334634 2.202343 6.735776 7.882172 9.258133 2.809820 1.105670 10.447068 11.801223 4.786601 4.499446 3.185053 2.591148 5.226021 5.521501 6.855207 7.076580 8.009026 7.808219 9.512033 9.346214 3.850221 2.684655 3.065378 1.786941 1.792793 0.000000 9.571480 6.689865 7.805917 5.279120 9.236790 4.252209 2.808018 2.178350 9.617062 10.323568 1.109358 2.182242 7.059409 6.809113 7.816312 7.805329 5.163279 5.448091 4.447427 4.787552 3.127728 2.580994 3.093424 2.534484 9.121502 9.537485 10.693399 10.275923 11.309348 10.389170 0.000000 9.270158 6.685015 7.813735 5.280652 9.191957 4.250600 2.809050 2.178150 9.745068 10.299162 1.109342 2.182330 6.820113 7.024375 7.651267 8.034214 5.464728 5.155928 4.785130 4.442704 2.578244 3.135131 2.532538 3.093552 9.222208 9.859097 10.776543 10.134483 11.240838 10.539488 1.774530 0.000000 0.992340 3.353461 2.664591 4.444216 2.032654 5.550116 6.775425 7.979517 3.263339 2.628997 9.242204 10.475736 2.922148 4.089011 2.471099 3.648683 5.083346 4.230500 6.028080 5.320012 6.631782 7.208272 7.825032 8.322213 3.514974 4.155441 3.550060 2.524941 2.911920 3.668623 9.561133 9.132603 0.000000 11.385797 8.672206 9.931583 7.362395 11.269959 6.100616 4.781882 3.540691 11.598322 12.467617 2.205302 1.105692 8.812217 8.776314 9.926687 10.079119 7.467443 7.459424 6.267533 6.269185 4.937430 4.941074 3.819345 3.819927 10.960243 11.630510 12.628505 12.418376 13.393531 12.644143 2.532025 2.530578 11.367810 0.000000 10.373834 7.858083 9.234107 6.723931 10.435459 5.316584 4.283384 2.842050 10.706316 11.742236 2.197875 1.106525 7.805671 7.956935 9.277242 9.546852 7.074171 6.844581 5.492737 5.202391 4.473259 4.814647 2.615374 3.161935 9.967136 10.868519 11.675525 11.744490 12.583715 12.038032 3.108388 2.549109 10.396014 1.787428 0.000000 10.647575 7.864092 9.228995 6.724133 10.477044 5.319717 4.283795 2.843946 10.591417 11.765340 2.197813 1.106492 8.018950 7.768540 9.415883 9.355220 6.843622 7.069665 5.201622 5.503754 4.813506 4.472015 3.166908 2.616503 9.875911 10.577930 11.600652 11.868799 12.647048 11.907290 2.547384 3.108349 10.778421 1.787511 1.785489 0.000000 C11H24O 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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,10,11,8,7,6,4,2,3,5,1/E:(2,3)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s7;s5;s5;s8;s11;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2267902 0.1934991 0.1916577 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= 7260 NPrTT= 35304 LenC2= 6261 LenP2D= 20202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.696213680328 -507.813797502804 -0.117583822476 -508.080880903301 -0.267083400497 -508.088214235093 -0.007333331792 -508.092914989464 -0.004700754371 -508.092933609251 -0.000018619787 -508.092937757995 -0.000004148744 -508.092768176179 0.000169581816 -508.092768350481 -0.000000174302 -508.092768353889 -0.000000003408 -508.092768382185 -0.000000028296 -508.092768383429 -0.000000001244 -508.092768383478 -0.000000000049 -508.092768383489 -0.000000000011 -508.092768383 14 5.052445777721e+02 -2.589810338560e+03 8.717632500951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 939524096 MDV= 838648193 LenX= 838648193 LenY= 838619528 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103194034. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 9.90D+01 2.42D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 5.05D+00 3.35D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 9.05D-03 1.12D-02. 106 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 7.30D-07 9.72D-05. 36 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 2.46D-11 4.83D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 1.24D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.919 -1.793 111.419 -1.730 -1.221 107.500 183.255 0.402 183.152 -0.542 -0.077 188.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1379.200S 2017-07-11T19:39:04.000+02:00 -18.74595 -9.95277 -9.88888 -9.88434 -9.88320 -9.88305 -9.88186 -9.88173 -9.88148 -9.88049 -9.87621 -9.87526 -0.91275 -0.72842 -0.71581 -0.69398 -0.66218 -0.62124 -0.61810 -0.57438 -0.53037 -0.50794 -0.50568 -0.49874 -0.42647 -0.42195 -0.40745 -0.39667 -0.38847 -0.37191 -0.37040 -0.36185 -0.34408 -0.34108 -0.33485 -0.32738 -0.31724 -0.31229 -0.30679 -0.29610 -0.29213 -0.28509 -0.27915 -0.27363 -0.26985 -0.26779 -0.25939 -0.25376 -0.20843 0.04652 0.08532 0.09208 0.09540 0.09900 0.11115 0.11454 0.11656 0.12233 0.13331 0.14104 0.14588 0.14891 0.15441 0.15771 0.16812 0.16946 0.17292 0.17610 0.18152 0.18669 0.18898 0.19360 0.19857 0.20515 0.20667 0.20860 0.21708 0.21971 0.23219 0.24108 0.24453 0.24854 0.26297 0.26339 0.27650 0.28243 0.28694 0.29988 0.30875 0.31201 0.31474 0.32210 0.33090 0.33442 0.34927 0.35642 0.37065 0.38234 0.38745 0.39711 0.40433 0.41974 0.42430 0.44343 0.45102 0.47785 0.48358 0.49686 0.50049 0.51587 0.52189 0.54247 0.54492 0.56995 0.59853 0.62542 0.69172 0.76298 0.80724 0.82854 0.84844 0.86737 0.87592 0.89906 0.94267 0.94980 0.97375 0.97870 0.98825 0.99832 1.01834 1.02979 1.03991 1.04456 1.06331 1.08579 1.08999 1.09392 1.11154 1.12728 1.13345 1.14544 1.14838 1.17551 1.18534 1.18989 1.19503 1.20647 1.24986 1.26547 1.27809 1.31709 1.35425 1.44983 1.55170 1.69725 22.47190 22.53007 22.57491 22.60796 22.63419 22.64497 22.65047 22.66350 22.68153 22.69542 22.70153 41.53062 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 33 34 35 36 O C 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 H H H H -0.458900 -0.375045 -0.462484 -0.383268 0.311170 -0.383448 -0.371554 -0.353655 -0.734050 -0.736083 -0.356481 -0.696606 0.218894 0.205817 0.193115 0.201502 0.188856 0.189822 0.191895 0.194185 0.188443 0.188408 0.188225 0.187724 0.245237 0.198102 0.224597 0.202159 0.235265 0.212611 0.194406 0.194514 0.322361 0.214685 0.209873 0.209706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.136539 0.049666 -0.067867 -0.004590 0.311170 0.002632 0.005296 0.022294 -0.066113 -0.086047 0.032439 -0.062341 0.00000 -7.11765449e-02 -6.63344322e-01 -2.70723345e-01 1.54918746e+02 -1.79327903e+00 1.11419236e+02 -1.73005798e+00 -1.22100481e+00 1.07499776e+02 -23.4102 -4.3304 -0.0004 -0.0002 0.0006 5.2560 19.0345 33.8786 47.0004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3609 33.6661 46.7667 68.5956 84.9957 115.3113 122.8878 134.9829 151.4199 181.1640 204.7312 226.1370 231.1634 236.5255 313.6623 316.8966 339.8970 353.9436 392.5364 420.4883 454.4482 478.4608 534.2008 720.7338 727.5901 739.6763 749.2707 784.4364 846.0895 869.4318 887.7462 911.8125 925.3920 944.3467 979.8877 994.8998 1006.3693 1023.5964 1040.0586 1064.4438 1077.6102 1079.7219 1082.5328 1107.6085 1125.9386 1176.7932 1189.0364 1211.8340 1222.5187 1227.6246 1255.7182 1261.5917 1279.9212 1282.1428 1292.5460 1294.3078 1298.9198 1329.9249 1344.4023 1351.3506 1352.7569 1360.0931 1374.7792 1386.4308 1391.7920 1446.1893 1458.9737 1460.5100 1461.7134 1464.8411 1466.3706 1471.0845 1472.6230 1476.1218 1478.8771 1484.9601 1488.5559 1490.3752 2941.8129 2946.8586 2949.3023 2952.2303 2959.0999 2967.1682 2969.1428 2971.3139 2973.7734 2981.9110 2988.2439 2993.3596 2998.3447 3002.5338 3019.2673 3034.7757 3045.8234 3061.5276 3067.7993 3070.2067 3084.9081 3092.3325 3102.4200 3538.8178 2.6093 2.0789 3.4873 2.9297 1.6579 2.4061 2.9954 1.8437 2.0693 2.8302 1.2331 1.1295 2.6360 1.1202 1.2344 2.5538 1.9730 3.1909 2.3839 2.5497 2.9958 2.8080 3.1569 1.0622 1.1072 2.3571 1.4075 1.2161 1.3353 2.4388 1.8875 1.5090 1.4444 1.4733 1.6771 2.4446 1.2690 2.7543 2.8784 1.8426 1.9343 2.2113 2.0205 1.6929 2.0463 2.1495 1.7205 1.4795 1.7502 1.5695 1.3645 1.3209 1.0354 1.2081 1.0868 1.1796 1.2845 1.4561 1.6278 1.5826 1.6812 1.5538 1.3031 1.2167 1.2622 1.0655 1.0706 1.0700 1.0668 1.0710 1.0625 1.0762 1.0740 1.0428 1.0791 1.0872 1.0897 1.0563 1.0613 1.0589 1.0587 1.0590 1.0590 1.0588 1.0372 1.0363 1.0589 1.0962 1.0984 1.0364 1.0970 1.1012 1.1042 1.1046 1.1040 1.0977 1.1007 1.0993 1.0999 1.0993 1.0994 1.0656 0.0005 0.0014 0.0045 0.0081 0.0071 0.0188 0.0267 0.0198 0.0280 0.0547 0.0305 0.0340 0.0830 0.0369 0.0716 0.1511 0.1343 0.2355 0.2164 0.2656 0.3645 0.3787 0.5308 0.3251 0.3453 0.7598 0.4655 0.4409 0.5632 1.0862 0.8764 0.7392 0.7288 0.7741 0.9488 1.4257 0.7572 1.7003 1.8345 1.2300 1.3234 1.5189 1.3950 1.2237 1.5285 1.7538 1.4331 1.2801 1.5412 1.3936 1.2677 1.2387 0.9993 1.1701 1.0697 1.1643 1.2769 1.5174 1.7335 1.7027 1.8127 1.6935 1.4511 1.3780 1.4406 1.3130 1.3427 1.3448 1.3429 1.3541 1.3460 1.3722 1.3723 1.3387 1.3905 1.4125 1.4226 1.3824 5.4114 5.4177 5.4256 5.4379 5.4635 5.4922 5.3875 5.3907 5.5173 5.7430 5.7787 5.4711 5.8106 5.8490 5.9306 5.9938 6.0345 6.0618 6.1034 6.1050 6.1674 6.1937 6.2348 7.8626 0.1113 0.2067 0.3306 0.0888 0.0785 0.0320 0.9530 0.1997 0.1833 0.9200 1.3690 0.0024 0.2439 6.1101 69.2813 14.5832 81.7004 3.5772 1.5361 5.1790 2.5193 3.5380 2.6735 13.3001 0.1520 2.4006 9.9213 0.5541 1.1235 21.9202 4.9871 6.5045 0.7479 6.1673 0.5857 2.0979 0.0304 0.8339 7.8984 9.8563 2.8661 1.5255 1.8651 22.7529 29.5149 18.9122 9.5917 1.1464 42.1718 11.6278 13.9822 4.0782 0.3115 7.1564 0.2131 2.2821 4.1906 6.1572 7.6543 0.9184 0.6101 7.2575 33.6384 11.2423 20.9212 0.5760 0.8731 0.0910 0.2023 0.7846 3.6025 3.6444 2.8766 12.2862 3.1752 2.8542 35.6125 8.1541 13.0328 15.4373 2.4638 0.3435 32.6572 110.4607 25.0522 34.6304 90.3470 1.6400 2.1724 15.0228 12.4705 1.5234 0.1854 44.6455 139.5736 52.5057 98.6729 55.4117 3.7516 61.8091 32.1027 4.6302 8 6 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 1 1 1 1 0.08 -0.07 -0.01 0.00 0.00 0.09 -0.01 0.01 0.00 0.00 -0.01 0.13 0.00 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.02 0.14 -0.01 0.00 -0.03 -0.05 0.05 0.02 0.00 0.03 -0.15 -0.01 0.00 0.02 -0.01 0.03 -0.22 0.04 -0.03 0.10 -0.05 0.02 0.11 0.03 -0.02 -0.03 -0.05 0.05 -0.02 0.00 -0.05 0.15 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