Gaussian 09 GINC-KIMIK2064 CBGUSER 000278143 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17881.inp" -scrdir="/scratch/" chk=000278143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278143 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 16 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 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 0 2 2 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 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 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 14 8 14 34 9 15 6 10 11 16 7 12 13 17 8 18 19 9 20 21 15 14 22 23 24 25 26 27 28 29 30 31 32 33 35 1.2154 1.4014 1.4327 1.023 1.3118 1.3934 1.5499 1.5312 1.5324 1.1199 1.5478 1.5317 1.5333 1.1214 1.4979 1.1122 1.1091 1.5014 1.1111 1.1114 1.3779 1.4935 1.097 1.0948 1.096 1.0954 1.0968 1.0956 1.0947 1.0959 1.0956 1.0955 1.0958 1.095 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 6 6 6 10 10 11 7 7 7 12 12 13 4 4 4 8 8 18 5 5 5 9 9 20 2 2 6 3 3 7 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 2 3 3 8 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 34 34 15 10 11 16 11 16 16 12 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 15 15 7 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 9 9 8 35 35 122.0954 119.7963 118.1017 119.4318 111.2106 109.6055 108.1243 110.7612 108.5158 108.5395 111.0115 109.5691 108.1706 110.7791 108.8887 108.3412 111.8496 109.3644 109.7545 109.301 111.7277 104.5729 112.3354 109.524 109.8418 108.8944 109.9918 106.0525 118.0995 118.3198 123.5805 120.1841 123.2823 116.5318 111.0581 112.1721 111.7165 106.9539 106.818 107.8405 111.8448 111.0309 112.023 107.0742 107.5952 107.0002 111.3114 111.6968 111.4466 107.5363 107.6941 106.9237 111.4779 110.9864 111.9258 107.2127 107.7308 107.2739 117.2482 128.8571 113.8947 122.9758 114.7907 122.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 34 34 8 8 34 34 15 15 9 9 10 10 10 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 12 12 12 13 13 13 17 17 17 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 2 2 6 6 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 9 9 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 14 14 14 14 6 15 6 15 1 9 1 9 7 14 8 35 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 21 9 20 21 9 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 2 15 3 14 3 14 3 14 3 35 3 35 1 2 1 2 -179.9852 -0.1211 0.9637 -179.1722 -179.9458 0.0814 -0.8793 179.1479 -179.4232 0.0586 -0.0986 179.9681 68.8729 -169.9026 -55.7232 -168.3164 -47.0919 67.0875 -50.1693 71.0552 -174.7655 179.1107 59.4852 -61.7409 56.9674 -62.658 176.1159 -62.0816 178.2929 57.0668 59.5816 179.1215 -61.3131 -177.3416 -57.8017 61.7637 -58.3069 61.233 -179.2016 66.0407 -172.8193 -56.7246 -171.2847 -50.1446 65.95 -53.3694 67.7707 -176.1346 -177.8667 61.9143 -57.6173 60.1613 -60.0578 -179.5894 -58.8874 -179.1065 61.3619 60.4482 179.8891 -60.2935 -176.7392 -57.2983 62.5192 -57.3607 62.0802 -178.1023 -97.7582 82.3855 140.9806 -38.8757 25.7318 -154.1245 -114.9913 65.4929 123.5082 -56.0076 7.6894 -171.8264 0.128 -179.9436 179.984 -0.0876 179.9804 -0.0507 -0.5203 179.4486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7716 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.19D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00202 0.00253 0.00307 0.00324 0.00330 0.00359 0.00409 0.01167 0.01380 0.01485 0.01607 0.01887 0.02225 0.02301 0.03544 0.03620 0.03948 0.04125 0.04271 0.04635 0.04817 0.04875 0.04992 0.05291 0.05377 0.05417 0.05440 0.05484 0.05501 0.05532 0.05566 0.05584 0.05605 0.09231 0.09666 0.12792 0.13018 0.14978 0.15526 0.15980 0.15993 0.16000 0.16000 0.16002 0.16003 0.16005 0.16013 0.16018 0.16090 0.16110 0.16167 0.16465 0.16798 0.17002 0.17571 0.21604 0.21889 0.23408 0.23647 0.24421 0.24796 0.25229 0.26039 0.27593 0.28340 0.29092 0.29253 0.29449 0.29951 0.31420 0.31522 0.31750 0.32315 0.32410 0.32486 0.32529 0.32749 0.33179 0.34023 0.34061 0.34144 0.34157 0.34174 0.34182 0.34209 0.34218 0.34249 0.34272 0.34479 0.34606 0.35616 0.38840 0.43931 0.44298 0.45160 0.48105 0.60645 0.85744 RFO step: Lambda=-5.45672062D-09. 1 2 3 0.00335032 0.00000530 0.00000000 0.00000346 0.00000006 0.00000006 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 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 2.40194 2.62744 2.68991 1.93936 2.53445 2.62547 2.95682 2.92142 2.92264 2.09600 2.95746 2.92045 2.92178 2.09378 2.85713 2.08929 2.09746 2.84734 2.09258 2.08862 2.63062 2.80367 2.08832 2.09461 2.08744 2.08989 2.08833 2.09235 2.09032 2.09213 2.08786 2.08958 2.08992 2.09284 2.06477 2.18166 2.09276 2.00875 2.09091 1.96061 1.90907 1.87349 1.93644 1.88876 1.89314 1.94468 1.91216 1.87514 1.93681 1.90500 1.88813 1.99942 1.89017 1.89467 1.89036 1.92118 1.86306 1.98265 1.88069 1.90716 1.89754 1.89193 1.90267 2.07423 2.03448 2.17438 2.09582 2.13915 2.04821 1.92785 1.93500 1.95698 1.87370 1.87559 1.89170 1.94658 1.93403 1.93528 1.88315 1.88301 1.87926 1.93164 1.93063 1.95139 1.88445 1.88786 1.87547 1.94144 1.93489 1.93398 1.88531 1.88585 1.88019 2.10378 2.20494 1.97445 2.14564 2.03433 2.10319 3.11361 -0.01346 -0.02150 3.13462 -3.13860 0.00932 -0.00322 -3.13848 3.13619 -0.00510 0.00079 3.13663 1.09690 -3.07459 -1.05805 -3.02796 -0.91626 1.10028 -0.97728 1.13442 -3.13223 3.12296 1.04817 -1.06879 0.97997 -1.09482 3.07142 -1.09504 3.11336 0.99640 1.00968 3.10797 -1.08929 -3.10099 -1.00270 1.08322 -1.02862 1.06967 -3.12759 1.14478 -3.03516 -0.97010 -2.98837 -0.88512 1.17993 -0.94106 1.16219 -3.05594 -3.10038 1.09498 -0.99450 1.04690 -1.04093 -3.13041 -1.03235 -3.12018 1.07353 1.04349 -3.14154 -1.05475 -3.08502 -0.98686 1.09993 -0.99566 1.10250 -3.09390 -1.56264 1.56317 2.60896 -0.54842 0.57804 -2.57934 -1.83943 1.30188 2.35004 -0.79184 0.28395 -2.85792 0.00807 -3.12756 -3.11807 0.02948 -3.13445 0.00037 0.00743 -3.14093 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00000 0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00007 0.00003 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-0.00023 -0.00015 -0.00067 -0.00069 -0.00071 -0.00066 -0.00069 -0.00071 -0.00067 -0.00070 -0.00072 -0.00080 -0.00068 -0.00083 -0.00079 -0.00067 -0.00082 -0.00081 -0.00069 -0.00084 -0.00053 -0.00056 -0.00066 -0.00051 -0.00054 -0.00064 -0.00058 -0.00061 -0.00071 -0.00026 -0.00028 -0.00026 -0.00018 -0.00020 -0.00018 -0.00014 -0.00016 -0.00014 -0.00201 -0.00203 -0.00207 -0.00208 -0.00207 -0.00208 -0.00182 -0.00167 -0.00189 -0.00174 -0.00170 -0.00154 0.00005 0.00001 0.00006 0.00002 0.00026 0.00024 0.00010 0.00008 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00004 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0.00001 0.00000 -0.00016 -0.00014 -0.00152 -0.00138 -0.00141 -0.00143 -0.00129 -0.00131 -0.00147 -0.00133 -0.00135 -0.00018 -0.00022 -0.00014 -0.00025 -0.00029 -0.00021 -0.00025 -0.00029 -0.00021 -0.00072 -0.00073 -0.00076 -0.00064 -0.00066 -0.00069 -0.00065 -0.00066 -0.00069 -0.00122 -0.00112 -0.00122 -0.00121 -0.00111 -0.00121 -0.00123 -0.00113 -0.00123 -0.00082 -0.00086 -0.00095 -0.00078 -0.00083 -0.00092 -0.00086 -0.00090 -0.00099 -0.00043 -0.00044 -0.00041 -0.00037 -0.00038 -0.00035 -0.00033 -0.00034 -0.00031 -0.00200 -0.00202 -0.00204 -0.00206 -0.00206 -0.00208 -0.00195 -0.00193 -0.00199 -0.00198 -0.00183 -0.00182 0.00005 0.00003 0.00007 0.00005 0.00024 0.00024 0.00023 0.00023 2.40194 2.62745 2.68992 1.93937 2.53447 2.62548 2.95679 2.92139 2.92268 2.09600 2.95746 2.92042 2.92178 2.09374 2.85713 2.08929 2.09747 2.84735 2.09261 2.08862 2.63061 2.80367 2.08834 2.09462 2.08746 2.08990 2.08834 2.09234 2.09034 2.09214 2.08789 2.08959 2.08993 2.09285 2.06477 2.18170 2.09271 2.00875 2.09092 1.96064 1.90909 1.87343 1.93649 1.88873 1.89312 1.94477 1.91209 1.87506 1.93681 1.90500 1.88819 1.99938 1.89014 1.89470 1.89051 1.92110 1.86304 1.98281 1.88062 1.90724 1.89758 1.89180 1.90258 2.07410 2.03447 2.17452 2.09573 2.13916 2.04829 1.92786 1.93508 1.95699 1.87368 1.87561 1.89159 1.94661 1.93400 1.93525 1.88314 1.88305 1.87927 1.93161 1.93073 1.95142 1.88444 1.88776 1.87547 1.94144 1.93491 1.93397 1.88528 1.88584 1.88020 2.10379 2.20496 1.97442 2.14563 2.03432 2.10322 3.11382 -0.01323 -0.02149 3.13465 -3.13896 0.00896 -0.00338 -3.13865 3.13620 -0.00511 0.00063 3.13650 1.09538 -3.07597 -1.05946 -3.02938 -0.91755 1.09896 -0.97875 1.13309 -3.13358 3.12278 1.04795 -1.06893 0.97972 -1.09511 3.07120 -1.09528 3.11307 0.99619 1.00896 3.10724 -1.09005 -3.10163 -1.00336 1.08254 -1.02927 1.06901 -3.12828 1.14356 -3.03628 -0.97132 -2.98958 -0.88624 1.17872 -0.94228 1.16106 -3.05716 -3.10120 1.09411 -0.99545 1.04612 -1.04176 -3.13132 -1.03321 -3.12108 1.07253 1.04306 3.14121 -1.05516 -3.08539 -0.98724 1.09958 -0.99599 1.10216 -3.09421 -1.56464 1.56115 2.60691 -0.55048 0.57598 -2.58141 -1.84138 1.29994 2.34805 -0.79382 0.28212 -2.85974 0.00811 -3.12753 -3.11800 0.02953 -3.13421 0.00062 0.00766 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.014610 0.003350 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.848149e-09 Optimization completed on the basis of negligible forces. -- 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 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 14 8 14 34 9 15 6 10 11 16 7 12 13 17 8 18 19 9 20 21 15 14 22 23 24 25 26 27 28 29 30 31 32 33 35 1.2711 1.3904 1.4234 1.0263 1.3412 1.3893 1.5647 1.546 1.5466 1.1092 1.565 1.5454 1.5461 1.108 1.5119 1.1056 1.1099 1.5067 1.1073 1.1052 1.3921 1.4836 1.1051 1.1084 1.1046 1.1059 1.1051 1.1072 1.1061 1.1071 1.1048 1.1058 1.1059 1.1075 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 6 6 6 10 10 11 7 7 7 12 12 13 4 4 4 8 8 18 5 5 5 9 9 20 2 2 6 3 3 7 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 2 3 3 8 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 34 34 15 10 11 16 11 16 16 12 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 15 15 7 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 9 9 8 35 35 125.0 119.9063 115.0927 119.8005 112.3349 109.3819 107.3433 110.9499 108.2178 108.4687 111.4222 109.559 107.4376 110.9708 109.1487 108.1819 114.5581 108.2988 108.5567 108.3099 110.0757 106.7456 113.5975 107.7554 109.2722 108.7211 108.3997 109.0151 118.8446 116.567 124.5827 120.0816 122.5645 117.3539 110.4576 110.8674 112.1269 107.355 107.4632 108.3865 111.5309 110.8116 110.8836 107.8965 107.8887 107.6739 110.6746 110.617 111.8066 107.9708 108.1666 107.4565 111.2361 110.8608 110.8087 108.0201 108.0513 107.7268 120.5376 126.3335 113.1278 122.9363 116.5587 120.5042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 34 34 8 8 34 34 15 15 9 9 10 10 10 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 12 12 12 13 13 13 17 17 17 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 2 2 6 6 3 3 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 8 8 8 8 14 14 14 14 9 9 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 14 14 14 6 15 6 15 1 9 1 9 7 14 8 35 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 21 9 20 21 9 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 2 15 3 14 3 14 3 14 3 35 3 35 1 2 1 178.3965 -0.7713 -1.2317 179.6005 -179.8284 0.5342 -0.1844 -179.8217 179.6905 -0.2923 0.045 179.7158 62.8477 -176.161 -60.622 -173.4892 -52.4978 63.0411 -55.9938 64.9976 -179.4635 178.9323 60.0556 -61.237 56.1484 -62.7283 175.9791 -62.741 178.3823 57.0898 57.8505 178.0737 -62.4116 -177.6737 -57.4505 62.0641 -58.9355 61.2877 -179.1977 65.5912 -173.9017 -55.5826 -171.221 -50.7138 67.6053 -53.9186 66.5885 -175.0924 -177.6386 62.7376 -56.9807 59.983 -59.6408 -179.3592 -59.1493 -178.7732 61.5085 59.7874 180.0031 -60.4327 -176.7585 -56.5428 63.0214 -57.0471 63.1686 -177.2671 -89.5326 89.5633 149.4821 -31.4219 33.119 -147.7851 -105.3916 74.592 134.6473 -45.369 16.2694 -163.747 0.4622 -179.1961 -178.6524 1.6893 -179.591 0.0213 0.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263729 0.000000 3.609706 2.801828 0.000000 5.531889 3.399592 4.562613 0.000000 3.186317 4.441425 3.502136 7.003290 0.000000 4.749401 2.486988 3.825096 1.549943 6.533234 0.000000 2.953503 3.817323 2.440406 6.529500 1.547760 5.787086 0.000000 3.551926 1.401369 2.435175 2.524742 5.082955 1.497944 4.289230 0.000000 2.446505 2.452903 1.311782 5.072425 2.533009 4.285911 1.501434 2.787984 0.000000 5.142992 3.379559 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7.232961 0.000000 5.192852 3.372121 2.116973 3.582874 5.493927 2.821386 4.585624 2.162362 3.325432 4.608123 4.665646 5.217417 6.884269 3.922532 1.092630 3.144109 5.746883 2.569817 3.786074 5.317978 4.560511 5.369623 5.276947 4.385868 4.475694 5.412152 5.334764 6.143430 5.308461 4.365830 7.351271 7.630312 6.973863 4.236560 0.000000 1.2643239 0.2593620 0.2546035 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7695 LenP2D= 25087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.29D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.725818054918 -652.854818468982 -0.129000414065 -652.936841417842 -0.082022948860 -650.430486473381 2.506354944461 -652.824739824316 -2.394253350936 -653.095961540354 -0.271221716038 -653.123077696487 -0.027116156133 -653.134819367867 -0.011741671379 -653.136338034501 -0.001518666634 -653.136379934278 -0.000041899777 -653.136383736907 -0.000003802629 -653.136416435592 -0.000032698685 -653.136416478502 -0.000000042909 -653.136416505457 -0.000000026956 -653.136416656433 -0.000000150975 -653.136416670224 -0.000000013791 -653.136416670690 -0.000000000466 -653.136416670809 -0.000000000118 -653.136416670811 -0.000000000003 -653.136416671 19 6.503484867321e+02 -3.536161531918e+03 1.224287859213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76489729e+00 1.56651453e-01 -9.71297503e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 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 0.047418636 -0.055731552 -0.032838914 -0.001878947 0.026586926 0.014988475 -0.015110283 0.015021698 0.008797094 -0.002734218 0.005063896 0.001305736 0.001127587 -0.007715965 -0.005806653 -0.006449087 0.001893523 0.008076316 0.003688238 -0.002306358 0.006819353 -0.001662515 -0.016589426 -0.002457684 0.012212278 -0.017090522 -0.006969298 0.004092869 0.004247341 -0.004544989 -0.002948494 0.004193254 -0.001270077 -0.003197446 0.000944488 -0.001127015 0.001269099 -0.002817781 -0.003106033 -0.043999688 0.040271825 0.024141891 0.008128280 0.009280009 0.004417431 -0.002241640 -0.006399806 0.000306090 0.003542675 0.005764375 0.005711943 0.002280621 0.001710590 -0.003436737 0.001561564 -0.000535229 -0.002760506 -0.000148660 -0.000894875 -0.003587854 -0.004427506 -0.000693573 -0.003094277 -0.002641825 0.003527016 -0.003508848 -0.003741956 -0.007762971 0.001058458 0.006149256 -0.000313701 -0.000986985 -0.000918756 0.002583800 0.006604716 -0.001956089 0.003254793 -0.004638934 -0.001722651 -0.007502087 -0.000247882 0.002961725 -0.000034474 -0.006920108 0.003412971 0.004565265 0.004991819 -0.006585049 0.000995324 -0.000698693 0.001128047 -0.006306507 0.002828532 0.002626299 0.001057638 -0.006405192 0.001811789 0.006017899 0.005287494 0.002371383 -0.002488079 -0.000722796 -0.003418507 -0.001796756 -0.000205872 0.055731552 0.011648762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.146233799523 -653.146267324649 -0.000033525127 -653.146327937876 -0.000060613226 -653.146326505990 0.000001431885 -653.146328264297 -0.000001758307 -653.146328323427 -0.000000059130 -653.146328335596 -0.000000012169 -653.146328343156 -0.000000007561 -653.146328343389 -0.000000000233 -653.146328343430 -0.000000000040 -653.146328343 10 6.498043453967e+02 -3.516551536131e+03 1.214791695110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.735183 -14.065794 -14.009999 -10.005289 -9.975229 -9.948656 -9.934669 -9.928043 -9.926367 -9.898179 -9.897945 -9.893404 -9.886102 -9.870962 -9.868633 -0.954920 -0.895040 -0.847756 -0.757240 -0.726858 -0.704459 -0.659628 -0.630293 -0.620842 -0.603114 -0.600715 -0.572500 -0.525025 -0.504181 -0.489326 -0.482292 -0.429512 -0.421492 -0.414258 -0.406613 -0.396081 -0.392829 -0.372141 -0.370776 -0.367733 -0.356482 -0.352993 -0.340685 -0.328917 -0.324466 -0.323901 -0.312910 -0.310481 -0.307425 -0.302213 -0.291247 -0.278318 -0.269416 -0.268877 -0.233672 -0.196680 -0.191507 -0.087397 -0.039309 0.040917 0.059436 0.075246 0.090529 0.094899 0.103247 0.105775 0.107876 0.121198 0.121870 0.129159 0.132281 0.136934 0.141069 0.148747 0.157073 0.159588 0.162490 0.167926 0.169831 0.172504 0.181535 0.188005 0.192166 0.203588 0.206587 0.207863 0.212498 0.220715 0.238974 0.241130 0.247870 0.251850 0.255209 0.268224 0.271750 0.280368 0.287198 0.293414 0.299231 0.308700 0.310315 0.316608 0.324985 0.332071 0.334806 0.341172 0.350962 0.355660 0.364277 0.370038 0.384020 0.387609 0.405585 0.410232 0.422588 0.432051 0.449629 0.454397 0.458257 0.469114 0.470193 0.488793 0.505708 0.510086 0.526082 0.532179 0.548568 0.586553 0.604825 0.616648 0.637907 0.661150 0.671901 0.691744 0.731727 0.785771 0.795561 0.809061 0.820478 0.837993 0.849164 0.872375 0.879902 0.923112 0.943812 0.957923 0.965281 0.979386 0.992447 1.011308 1.037540 1.044444 1.048582 1.071704 1.072874 1.090188 1.098290 1.117517 1.120249 1.137639 1.141085 1.147914 1.159017 1.161845 1.198458 1.222804 1.257647 1.264344 1.298678 1.327951 1.373619 1.421079 1.451161 1.539573 1.722226 22.375390 22.407341 22.527991 22.547911 22.600139 22.615819 22.624596 22.648959 22.649782 22.664636 22.679385 22.689398 31.467563 31.550149 41.572587 29.117596 22.043665 22.045796 15.956252 15.955998 15.954883 15.954345 15.956378 15.960234 15.957005 15.956984 15.960169 15.955909 15.957134 15.957076 2.283736 2.152689 2.042906 1.444808 1.463110 1.559954 1.523115 1.342334 1.590502 1.622435 1.348247 1.623738 1.337965 1.374389 1.481483 1.341514 1.144644 1.101829 1.140730 1.295211 1.033288 1.090346 1.303726 1.083499 1.466842 1.516966 1.329513 1.238570 1.170631 1.106070 1.272724 1.366535 1.158465 1.309102 1.169638 1.374073 1.333321 1.449532 1.176685 2.124876 1.742230 2.180776 1.855469 1.826539 1.276509 1.894759 1.247291 0.977735 1.122711 1.118591 1.084443 1.296332 1.278076 1.166469 1.118247 1.112652 1.146407 1.214134 1.297708 1.180425 1.256838 1.331491 1.122014 1.158572 1.208253 1.110877 1.229118 1.163839 1.343267 1.244704 1.300573 1.590696 1.539804 1.413424 1.551915 1.506384 1.776718 1.419561 1.385436 1.526138 1.440081 1.555249 1.490677 1.577879 1.320637 1.668470 1.731443 1.376381 1.517586 1.681779 1.645696 1.262759 1.696194 1.632072 1.597459 2.003231 2.143534 2.070390 2.276767 2.082290 2.679140 1.847871 2.264953 2.480211 2.137521 2.292470 2.104860 1.954024 2.287136 2.869212 3.045647 1.748931 2.189029 2.109233 2.123684 1.984244 2.209240 2.078634 2.265447 2.081943 2.518209 2.841759 2.555756 2.696624 2.781170 2.962948 2.982587 2.699408 2.647845 3.098976 2.870038 3.012771 3.000563 3.013044 2.629305 2.639170 2.817227 2.749715 2.809521 2.675809 2.721942 2.697678 2.791910 2.680687 2.707464 2.625706 2.656450 2.679199 2.637732 2.885016 2.714317 2.660989 2.655224 2.727956 2.776426 3.042494 3.583511 2.863344 3.953783 5.194616 57.409585 57.416820 57.410969 57.410670 57.396595 57.397228 57.403188 57.371126 57.397847 57.391402 57.381770 57.382868 80.073445 80.066782 105.842959 6.498043453967D+02 PT3075.200S 2018-03-25T18:50:44.000+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 O N N C 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 -0.215667 -0.436136 0.053645 -0.033451 -0.054543 -0.582179 -0.480033 0.526773 -0.011610 -0.727323 -0.716356 -0.712568 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85919 0.97175 0.86176 1.24918 1.07312 1.05376 0.41091 0.28834 0.35524 1.15923 0.83098 0.83327 0.75873 0.99475 1.02356 1.08352 0.11406 0.22188 0.38438 1.15979 0.83025 0.89045 0.75292 0.98721 1.04127 0.88369 -0.03483 0.21240 0.24852 1.17438 0.81419 0.72775 0.53897 0.85927 0.89647 0.83759 0.03674 0.13601 0.01459 1.17437 0.81419 0.72710 0.55059 0.85914 0.87753 0.85993 0.03735 0.05733 0.10316 1.17426 0.81413 0.72153 0.69399 0.85087 0.92131 0.90612 0.07523 0.23262 0.17030 1.17426 0.81412 0.72381 0.69600 0.85161 0.94101 0.88740 0.07837 0.17852 0.12102 1.17444 0.81404 0.76908 0.30734 0.91561 0.83517 0.79624 -0.18251 -0.05126 0.11667 1.17445 0.81397 0.76990 0.41101 0.93116 0.83176 0.78108 -0.06691 0.12894 0.19435 1.17425 0.81433 0.72392 0.69938 0.92335 0.90089 0.88126 0.23556 0.20147 0.16210 1.17426 0.81432 0.72547 0.69344 0.86204 0.91858 0.92119 0.12782 0.22668 0.23222 1.17427 0.81432 0.72536 0.68940 0.91942 0.87001 0.91184 0.23471 0.14335 0.21629 1.17427 0.81432 0.72600 0.69323 0.86562 0.91761 0.91570 0.13766 0.23632 0.22694 1.17451 0.81398 0.78523 0.24292 0.82331 0.87549 0.80089 0.14814 0.13146 0.16534 1.17428 0.81421 0.75119 0.52878 0.85373 0.91603 0.85887 0.15132 0.23170 0.24210 0.51568 0.25866 0.51565 0.23841 0.51093 0.25781 0.50995 0.27827 0.50800 0.27420 0.50976 0.27210 0.51033 0.26342 0.50943 0.29138 0.51198 0.25046 0.51131 0.27167 0.51034 0.26567 0.50963 0.28195 0.51137 0.28137 0.50983 0.28433 0.51206 0.26259 0.51141 0.26782 0.51106 0.27559 0.51031 0.28473 0.48766 0.17901 0.51573 0.23604 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 O N N C 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 -0.255768 -0.404353 0.028323 -0.035953 -0.060666 -0.560365 -0.466124 0.505185 0.030291 -0.716512 -0.696044 -0.698954 -0.707672 0.038725 -0.522208 0.225663 0.245941 0.231256 0.211784 0.217796 0.218137 0.226252 0.199198 0.237557 0.217019 0.223991 0.208420 0.207264 0.205837 0.225352 0.220772 0.213347 0.204956 0.333327 0.248226 0.00000 -1.89418771e+00 3.52451399e-01 -5.14207120e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8145 0.8958 -0.1307 4.8989 -81.6792 -99.3249 -94.1263 3.7521 -0.0848 -3.2060 10.0309 -7.6147 -2.4162 3.7521 -0.0848 -3.2060 -21.4241 -6.5161 9.4709 -23.5929 -1.2713 7.0873 -5.0597 -3.5136 10.5101 -7.4747 -5079.9445 -710.4683 -638.7114 -16.5836 16.2696 16.8403 -11.4137 -10.1043 -11.9019 -952.0653 -928.4327 -218.9330 -5.9579 8.7214 -18.2826 0 -653.1463283 9.066E-9 5.06E-6 7.4577576,-5.6613676,-1.79639,2.7896304,-0.063031,-2.3835725 C01 [X(C12H20N2O1)] -1.8941877 0.3524514 -0.0514207 @ 0.000006452 -0.000000993 0.000001588 0.000009065 0.000002141 -0.000000863 0.000009496 0.000003787 0.000002411 0.000005659 -0.000007128 -0.000004251 0.000002967 0.000006112 -0.000016115 0.000001482 0.000001712 -0.000003008 -0.000005935 -0.000005324 0.000009713 -0.000005111 0.000015698 0.000012610 0.000002273 0.000001552 0.000009399 -0.000003529 0.000008849 0.000011194 -0.000006637 -0.000002120 0.000002776 0.000005477 -0.000011538 0.000005749 -0.000003373 -0.000000950 0.000001016 -0.000008364 -0.000011307 -0.000009489 -0.000007153 -0.000006571 -0.000004567 -0.000000307 -0.000001741 0.000001283 -0.000001503 0.000000525 0.000005668 -0.000000565 0.000003120 -0.000001878 0.000001208 -0.000002209 0.000003423 0.000001182 0.000003046 -0.000003477 -0.000000677 0.000002728 -0.000003218 -0.000003197 -0.000002091 -0.000003474 0.000001124 -0.000006686 -0.000002169 0.000001619 -0.000001187 -0.000002852 -0.000000989 0.000002035 0.000004433 0.000000336 0.000002477 -0.000001113 0.000001502 -0.000002232 -0.000000640 0.000001085 0.000001460 -0.000007260 -0.000002222 0.000003333 -0.000000072 -0.000004431 0.000002914 -0.000006107 0.000001363 -0.000002941 0.000000501 0.000001935 -0.000001158 -0.000005177 0.000001184 0.000003705 0.000001133 -0.000002599 0.000000061 0.000002635 0.000001182 0.000000923 0.000000197 188.1411999999999 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278143 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18681.inp" -scrdir="/scratch/" chk=000278143-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278143 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 16 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 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 0 2 2 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 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| 0.000165 0.000056 0.078079 0.029199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.8091620262 190 440 190 57 57 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 35 35 35 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341011 0.000000 3.659790 2.770396 0.000000 5.571646 3.392080 4.689474 0.000000 3.363360 4.531253 3.486813 7.078323 0.000000 4.835972 2.499480 3.852919 1.564684 6.600255 0.000000 2.945874 3.806424 2.468770 6.615348 1.565022 5.830659 0.000000 3.634229 1.390383 2.443605 2.588551 5.145036 1.511927 4.319471 0.000000 2.459946 2.426185 1.341172 5.158503 2.570509 4.324124 1.506749 2.812753 0.000000 5.086383 3.330821 5.137886 1.545950 6.791178 2.583926 6.591406 3.142065 5.247251 0.000000 6.965671 4.753584 6.077739 1.546594 8.620321 2.538968 8.104537 3.915411 6.625125 2.547881 0.000000 4.434848 4.996154 3.529445 6.866659 1.545437 6.636490 2.569908 5.280574 3.130780 6.664074 8.387195 0.000000 4.400240 5.924983 4.822490 8.615409 1.546137 8.084824 2.541648 6.608148 3.901125 8.292349 10.155997 2.547402 0.000000 1.271050 1.423439 2.478295 4.671695 3.273066 3.849959 2.554564 2.495937 1.483637 4.470059 6.108112 4.033890 4.572984 0.000000 4.100525 2.366914 1.389339 3.468495 4.673808 2.571574 3.750181 1.392062 2.362435 4.189597 4.764873 4.610649 6.097911 2.830575 0.000000 5.863422 3.761220 4.394808 1.109154 6.820095 2.170975 6.439996 2.784327 5.047739 2.166176 2.170027 6.383966 8.364530 4.853963 3.229112 0.000000 2.718761 4.157712 3.843244 6.755037 1.107977 6.368969 2.171671 4.991505 2.748775 6.250720 8.292913 2.177001 2.165003 2.916591 4.819138 6.616036 0.000000 5.663957 3.344917 4.084007 2.181029 7.196528 1.105604 6.292549 2.135080 4.808453 3.519734 2.691966 7.160122 8.657356 4.588823 2.716871 2.512349 7.106284 0.000000 4.835507 2.648739 4.568501 2.187589 7.101930 1.109928 6.288931 2.161005 4.811743 2.820063 2.784664 7.332801 8.534882 4.054498 3.408929 3.084146 6.762831 1.778043 0.000000 2.725335 4.061260 3.252778 7.186704 2.175427 6.271967 1.107344 4.790175 2.137182 7.096546 8.642078 3.505153 2.673385 2.714005 4.420050 7.155624 2.517483 6.762929 6.558276 0.000000 3.997110 4.546499 2.549513 7.109712 2.193784 6.281246 1.105249 4.789284 2.131472 7.276809 8.558931 2.771800 2.835984 3.453668 3.931405 6.820418 3.085351 6.574569 6.835509 1.801476 0.000000 5.982522 4.374946 5.979989 2.192129 7.438906 3.542318 7.405963 4.150225 6.126264 1.105094 2.769161 7.153037 8.928599 5.417805 5.060373 2.525154 6.875546 4.352949 3.821803 7.974624 8.078372 0.000000 5.068908 3.445270 5.701144 2.199845 7.261282 2.845891 6.992416 3.517654 5.653366 1.108419 2.829630 7.339598 8.711795 4.639456 4.765639 3.097901 6.626869 3.825375 2.630156 7.343023 7.757671 1.783419 0.000000 4.238453 2.771220 4.489905 2.212827 5.758014 2.872777 5.682911 2.856915 4.435953 1.104629 3.522381 5.654078 7.244326 3.667304 3.788102 2.513168 5.181906 3.883614 3.220770 6.209079 6.422587 1.781600 1.794773 0.000000 7.531218 5.224690 6.175524 2.206913 9.029296 2.780353 8.387713 4.172022 6.902247 3.519514 1.105920 8.749161 10.558167 6.562812 4.803332 2.521078 8.822528 2.468497 3.140682 8.952216 8.716194 3.785776 3.852358 4.386289 0.000000 7.645658 5.536875 6.798650 2.197201 9.134144 3.512486 8.775032 4.761765 7.337042 2.785083 1.105097 8.773412 10.676444 6.831767 5.541076 2.525174 8.770010 3.716337 3.803190 9.373166 9.243713 2.547759 3.168490 3.792939 1.787576 0.000000 7.025639 4.889216 6.600028 2.199719 9.064881 2.808700 8.494498 4.255269 7.005874 2.824083 1.107226 8.997096 10.574058 6.296318 5.304514 3.099935 8.655742 3.051929 2.596792 8.909103 9.024533 3.139757 2.654720 3.856053 1.789208 1.786099 0.000000 5.042680 5.752553 4.565490 7.441689 2.195232 7.389314 3.534760 6.107399 4.115099 7.069856 8.950022 1.106149 2.803075 4.813591 5.547364 6.938414 2.518516 7.982566 8.073773 4.347713 3.803865 7.426911 7.757898 6.026690 9.388940 9.227388 9.571270 0.000000 5.234804 5.660343 3.691423 7.442146 2.195222 7.134047 2.845641 5.768034 3.555006 7.427888 8.926109 1.107110 2.799839 4.721146 4.866508 6.870614 3.101928 7.512859 7.897984 3.807279 2.596079 7.929886 8.151532 6.477597 9.168595 9.339298 9.594033 1.790232 0.000000 4.267963 4.337182 2.947815 5.842947 2.208537 5.718047 2.816761 4.451694 2.802269 5.700640 7.346582 1.104849 3.520577 3.639130 3.803690 5.308797 2.550016 6.238662 6.483076 3.845493 3.087307 6.164909 6.451512 4.735161 7.703889 7.704963 8.002481 1.790623 1.783327 0.000000 4.186554 6.016266 5.241938 8.976793 2.202669 8.329867 2.794848 6.856824 4.155797 8.605847 10.500368 3.516166 1.105757 4.601415 6.484648 8.851689 2.499016 8.933567 8.649014 2.463479 3.227310 9.311123 8.895245 7.574693 10.928686 11.081713 10.814119 3.805721 3.830459 4.380419 0.000000 5.046104 6.611208 5.640268 9.121416 2.198055 8.749896 3.515910 7.318188 4.745819 8.668525 10.667844 2.778746 1.105938 5.304582 6.856934 8.832772 2.533458 9.381389 9.218248 3.709704 3.838104 9.197791 9.115753 7.584982 11.132754 11.096689 11.111111 2.578139 3.115994 3.807640 1.789526 0.000000 5.181559 6.493197 4.951003 9.107711 2.198556 8.510831 2.794400 7.012592 4.243076 8.945244 10.632676 2.830567 1.107480 5.177910 6.307310 8.777530 3.095063 8.964083 9.029290 3.000996 2.639805 9.598000 9.424614 7.931727 10.935157 11.180808 11.106412 3.201026 2.630433 3.840600 1.791129 1.787586 0.000000 2.509941 1.026265 3.796315 3.422694 5.228572 2.667240 4.619404 2.099821 3.349930 3.075933 4.632694 5.775304 6.565783 2.078083 3.306162 4.041732 4.681580 3.640283 2.433788 4.730564 5.447152 4.129249 2.872086 2.651972 5.244248 5.394512 4.560033 6.431480 6.528830 5.136619 6.557256 7.190401 7.232961 0.000000 5.192852 3.372121 2.116973 3.582874 5.493927 2.821385 4.585624 2.162361 3.325432 4.608123 4.665646 5.217417 6.884270 3.922532 1.092629 3.144108 5.746883 2.569816 3.786074 5.317978 4.560511 5.369623 5.276947 4.385867 4.475693 5.412152 5.334764 6.143430 5.308461 4.365830 7.351271 7.630313 6.973863 4.236560 0.000000 C12H20N2O 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 0 188.1411999999999 AuxInfo=1/0/N:10,11,12,13,6,7,15,4,5,8,9,14,3,2,1/E:(1,2)(3,4)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2s6;s3s7;s4;s4;s5;s5;s1s2s9;s3s8;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2643239 0.2593620 0.2546035 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= 8515 NPrTT= 42570 LenC2= 7695 LenP2D= 25087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.29D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.744683412603 -652.780849853138 -0.036166440536 -652.631402860213 0.149446992926 -652.767778265720 -0.136375405508 -653.098431769827 -0.330653504107 -653.129904345769 -0.031472575942 -653.143712503071 -0.013808157302 -653.146055353795 -0.002342850724 -653.146314364762 -0.000259010967 -653.146368317454 -0.000053952692 -653.146370523386 -0.000002205931 -653.146328173806 0.000042349579 -653.146326996846 0.000001176960 -653.146328681471 -0.000001684625 -653.146328698644 -0.000000017174 -653.146328768786 -0.000000070141 -653.146328772615 -0.000000003830 -653.146328772774 -0.000000000158 -653.146328772801 -0.000000000028 -653.146328772778 0.000000000023 -653.146328773 20 6.498043180082e+02 -3.516551586835e+03 1.214791778028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123670. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 4.00D+02 1.59D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 1.84D+02 2.99D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.99D-01 4.28D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 1.01D-04 1.03D-03. 50 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 6.44D-09 9.60D-06. 4 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 5.39D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 3.03D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.661 9.942 135.447 3.557 8.389 111.594 339.568 40.591 291.833 13.642 36.170 179.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.900S 2018-03-25T18:58:41.000+02:00 -18.73518 -14.06580 -14.01001 -10.00529 -9.97522 -9.94866 -9.93466 -9.92804 -9.92637 -9.89818 -9.89795 -9.89340 -9.88609 -9.87096 -9.86863 -0.95492 -0.89504 -0.84776 -0.75724 -0.72685 -0.70446 -0.65963 -0.63029 -0.62084 -0.60311 -0.60072 -0.57250 -0.52503 -0.50418 -0.48933 -0.48229 -0.42951 -0.42149 -0.41426 -0.40661 -0.39608 -0.39283 -0.37214 -0.37077 -0.36773 -0.35648 -0.35299 -0.34069 -0.32892 -0.32446 -0.32390 -0.31291 -0.31048 -0.30743 -0.30222 -0.29125 -0.27832 -0.26941 -0.26887 -0.23367 -0.19667 -0.19151 -0.08740 -0.03931 0.04092 0.05944 0.07524 0.09051 0.09489 0.10324 0.10576 0.10785 0.12119 0.12187 0.12915 0.13228 0.13693 0.14106 0.14874 0.15707 0.15955 0.16249 0.16792 0.16983 0.17250 0.18153 0.18800 0.19215 0.20359 0.20658 0.20787 0.21248 0.22071 0.23897 0.24113 0.24782 0.25185 0.25516 0.26819 0.27175 0.28033 0.28720 0.29342 0.29921 0.30870 0.31030 0.31660 0.32498 0.33207 0.33480 0.34115 0.35096 0.35567 0.36426 0.37003 0.38402 0.38760 0.40555 0.41023 0.42257 0.43205 0.44956 0.45440 0.45825 0.46912 0.47019 0.48874 0.50569 0.51001 0.52607 0.53218 0.54858 0.58655 0.60488 0.61664 0.63782 0.66114 0.67190 0.69175 0.73169 0.78577 0.79559 0.80909 0.82048 0.83797 0.84915 0.87236 0.87989 0.92311 0.94381 0.95792 0.96528 0.97939 0.99245 1.01130 1.03754 1.04439 1.04856 1.07170 1.07288 1.09013 1.09829 1.11751 1.12025 1.13764 1.14107 1.14790 1.15900 1.16180 1.19846 1.22280 1.25764 1.26434 1.29866 1.32795 1.37363 1.42102 1.45115 1.53960 1.72222 22.37540 22.40734 22.52800 22.54791 22.60014 22.61583 22.62460 22.64896 22.64978 22.66464 22.67939 22.68941 31.46756 31.55014 41.57258 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 O N N C 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 -0.255725 -0.404208 0.028392 -0.036066 -0.060802 -0.560306 -0.466003 0.505174 0.030226 -0.716343 -0.696105 -0.698988 -0.707699 0.038650 -0.522344 0.225677 0.245990 0.231256 0.211752 0.217761 0.218090 0.226232 0.199172 0.237532 0.217031 0.224008 0.208445 0.207273 0.205845 0.225369 0.220804 0.213368 0.204962 0.333310 0.248269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.255725 -0.070898 0.028392 0.189611 0.185188 -0.117298 -0.030152 0.505174 0.030226 -0.053407 -0.046622 -0.060501 -0.068564 0.038650 -0.274075 0.00000 -1.89316439e+00 -3.35984076e-01 1.35944228e-01 2.10661303e+02 9.94248384e+00 1.35446725e+02 3.55733653e+00 8.38884686e+00 1.11593934e+02 -14.0165 -4.8716 -0.3068 -0.0003 0.0001 0.0006 23.2700 35.6533 41.5657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7662 35.5768 41.5581 53.8784 68.9975 102.5822 149.2261 194.8949 208.5983 223.1774 233.1197 241.1937 264.9554 272.0275 292.4845 319.9433 339.2465 374.0950 402.5937 411.6160 445.6436 455.3152 503.7951 545.9309 557.9581 646.0802 710.0278 736.5582 769.8938 794.1849 806.3494 826.5722 852.5601 869.2892 882.6515 918.7226 919.3382 939.8334 942.0203 958.9463 959.3531 1008.9408 1050.3240 1093.2172 1124.0986 1126.6847 1133.0099 1169.3051 1171.6603 1185.5282 1210.4791 1220.5533 1244.6885 1277.3521 1278.5548 1292.4541 1314.2563 1325.4230 1333.2847 1340.4513 1353.8640 1377.2411 1381.3326 1394.5086 1399.2321 1430.9768 1444.2538 1460.0248 1465.4242 1469.5513 1469.8075 1473.4723 1480.7206 1483.9100 1485.0452 1490.8665 1501.7699 1576.4268 1614.0497 2966.8073 2967.2462 2967.5274 2971.0253 2972.1774 2985.4992 2989.0660 2996.7299 3047.1211 3059.1377 3060.3620 3061.5349 3068.9821 3070.4093 3072.1020 3075.1820 3075.7869 3079.7937 3164.9554 3494.2224 2.8633 3.6159 3.0627 3.3195 3.1081 4.2461 4.5922 1.0820 1.6767 1.5930 1.1877 1.4323 2.6773 1.9758 2.6876 2.5899 2.5081 2.2337 1.9904 1.9619 4.1232 3.7281 4.0255 4.4361 7.2367 5.7374 4.8189 2.6551 1.7050 2.9741 2.6364 3.4340 1.5337 1.5447 1.5320 1.2035 1.2125 1.9628 1.9811 1.4585 1.4725 3.6510 2.0314 1.4734 2.5785 2.3812 3.0503 1.8826 1.8195 3.2260 1.8018 1.5634 1.5740 1.6847 1.2985 1.6952 1.3881 1.3141 1.5065 1.4745 1.5165 1.2140 1.2119 1.2152 1.2150 1.6483 1.7924 1.0941 1.0460 1.0563 1.0534 1.0544 1.0571 1.0568 1.0636 1.0636 6.8389 4.3402 6.1888 1.0357 1.0502 1.0533 1.0360 1.0381 1.0780 1.0615 1.0813 1.0980 1.0994 1.0980 1.1015 1.0985 1.0995 1.0997 1.0989 1.0998 1.0991 1.0926 1.0772 0.0009 0.0027 0.0031 0.0057 0.0087 0.0263 0.0603 0.0242 0.0430 0.0467 0.0380 0.0491 0.1107 0.0861 0.1355 0.1562 0.1701 0.1842 0.1901 0.1958 0.4825 0.4554 0.6020 0.7790 1.3274 1.4110 1.4314 0.8487 0.5954 1.1052 1.0100 1.3823 0.6568 0.6877 0.7032 0.5985 0.6038 1.0215 1.0358 0.7902 0.7985 2.1898 1.3204 1.0375 1.9197 1.7810 2.3071 1.5166 1.4717 2.6714 1.5555 1.3723 1.4368 1.6196 1.2506 1.6684 1.4126 1.3601 1.5779 1.5609 1.6377 1.3567 1.3624 1.3923 1.4016 1.9886 2.2028 1.3741 1.3234 1.3440 1.3408 1.3487 1.3655 1.3711 1.3820 1.3928 9.0874 6.3548 9.4993 5.3712 5.4480 5.4652 5.3880 5.4033 5.6612 5.5880 5.7213 6.0069 6.0619 6.0589 6.0830 6.0961 6.1070 6.1148 6.1227 6.1301 6.1424 6.4482 7.7491 0.1006 0.8730 0.0952 0.0288 1.2573 2.4925 4.4959 0.1232 0.2802 0.0446 0.2713 0.0165 0.4698 0.4540 4.5436 1.3842 1.3474 0.3183 0.2966 1.7031 0.7101 1.6165 12.0910 0.6612 6.3609 1.7116 6.4932 16.0636 65.3287 5.8830 6.0680 6.4806 24.0821 0.8683 3.3293 1.1894 8.9354 1.0951 5.2568 0.2879 0.0716 1.7033 34.7894 3.4105 7.6181 4.0737 2.8585 54.6089 15.0167 7.2052 7.0753 4.3107 10.1085 8.2213 2.2743 38.8182 13.5553 2.2264 1.3274 8.0697 1.2615 18.7149 15.2959 13.9303 15.7798 11.2364 1.0245 2.5307 0.8285 5.5278 4.7966 8.3846 9.4550 7.0099 15.7649 23.0799 7.3244 140.5170 308.9855 43.9419 25.2472 10.7872 33.4800 31.5674 30.0449 17.1919 8.0328 10.6722 6.8706 10.5512 10.7256 65.7318 45.4846 58.8524 69.0509 26.9541 55.4356 18.2180 30.2637 8 7 7 6 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 -0.05 -0.02 0.09 -0.02 -0.05 0.04 0.04 0.00 0.00 -0.03 0.07 0.03 0.02 -0.03 -0.01 0.01 -0.10 0.00 0.01 0.05 0.00 0.01 -0.06 0.02 0.01 0.01 0.02 -0.09 0.22 -0.08 -0.02 0.01 -0.01 0.12 -0.12 -0.13 0.01 0.07 0.00 -0.03 -0.02 0.06 0.03 -0.04 0.01 -0.01 0.11 0.17 -0.03 -0.11 0.07 0.04 -0.20 0.08 -0.01 -0.14 -0.14 -0.03 0.10 0.06 0.03 0.11 -0.07 -0.14 0.34 -0.07 -0.08 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