Gaussian 09 GINC-KIMIK2029 CBGUSER 000286684 EM64L-G09RevD.01 16-Apr-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 266.1487999999998 0 1 AuxInfo=1/0/N:19,15,20,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,15.2/rA:35OOOON2NN2N2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s6;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s4;s19;s19;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5237.inp" -scrdir="/scratch/" chk=000286684.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286684 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 19 19 20 11 13 10 27 12 28 15 29 6 14 17 19 16 20 18 20 18 34 35 11 12 21 14 22 13 23 15 24 16 25 26 17 18 30 31 32 33 1.4531 1.452 1.4318 0.9793 1.427 0.9817 1.4316 0.9837 1.3438 1.3711 1.3984 1.4676 1.3753 1.3422 1.3556 1.3898 1.4015 1.0087 1.0184 1.5498 1.5519 1.1113 1.4935 1.1198 1.5447 1.1126 1.5343 1.112 1.437 1.1085 1.1046 1.4482 1.4326 1.1063 1.1052 1.111 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 15 6 5 5 17 16 18 18 18 34 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 5 5 11 4 4 4 13 13 25 7 7 14 6 6 16 8 8 9 6 6 6 30 30 31 7 7 8 1 2 3 4 5 6 6 6 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 13 27 28 29 14 17 19 19 20 20 34 35 35 11 12 21 12 21 21 10 14 22 14 22 22 10 13 23 13 23 23 12 15 24 15 24 24 11 16 16 13 25 26 25 26 26 14 17 17 16 18 18 9 17 17 30 31 32 31 32 32 8 33 33 111.3169 110.449 110.1024 109.3751 108.6286 111.4712 121.1974 127.3091 115.6311 118.8825 117.2344 115.7711 113.2129 109.7791 105.3283 110.0482 104.965 114.3565 111.8874 107.067 108.3366 103.3516 115.2135 111.2385 110.8326 111.6328 107.2458 109.4502 104.5636 110.7487 113.1056 105.5818 109.355 102.9025 113.2996 113.5891 111.3383 120.3243 108.9389 130.6963 109.6238 104.0862 109.7246 111.5946 111.9322 109.5866 132.5253 122.1516 105.299 105.6529 136.7721 117.5685 118.1516 119.2294 122.4866 110.6821 110.8281 110.4375 109.7481 107.7549 107.2827 126.5032 118.3818 115.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 13 13 13 11 11 11 27 27 27 28 28 28 29 29 29 14 14 6 6 5 5 19 19 5 5 5 17 17 17 20 20 16 16 20 20 18 18 34 34 35 35 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 10 10 22 22 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 5 5 11 11 7 7 14 14 6 6 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 6 6 14 14 17 17 17 17 19 19 19 19 19 19 16 16 20 20 18 18 20 20 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 14 22 12 15 24 11 12 21 10 13 23 13 25 26 17 19 11 16 16 18 16 18 30 31 32 30 31 32 14 17 8 33 9 17 7 33 8 17 8 17 1 14 22 1 14 22 1 14 22 3 13 23 3 13 23 3 13 23 5 16 5 16 5 16 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 7 17 7 17 6 18 6 18 8 9 8 9 -9.1067 115.7275 -126.6443 22.1608 -100.0602 141.507 -79.2578 168.2158 47.4525 68.1012 -177.9227 -54.8711 57.9059 177.3986 -65.3991 -0.179 -178.5798 -177.1815 0.7433 -0.4453 -179.4467 177.8349 -1.1666 128.4935 -109.4991 9.2498 -49.6353 72.372 -168.879 -178.8311 -0.8987 -0.904 179.9703 174.9776 -0.9452 1.8774 -178.9721 146.6321 -37.5862 8.8375 -175.3809 -120.4139 119.0353 -8.1741 -7.6517 -128.2025 104.5881 115.3439 -5.2069 -132.4163 -108.2803 136.0896 13.949 135.8415 20.2114 -101.9293 11.2698 -104.3603 133.4991 86.3401 -91.0707 -153.8053 28.7839 -26.3911 156.1981 -144.4572 -24.8065 103.5359 -25.806 93.8447 -137.8129 94.7779 -145.5714 -17.229 -70.7257 174.5013 51.2684 171.8056 57.0326 -66.2003 42.3105 -72.4625 164.3046 177.1951 -0.9902 -5.1677 176.6471 -177.5672 1.6613 0.8532 -179.9183 178.2453 2.5074 -0.67 -176.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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= 11325 NPrTT= 58435 LenC2= 10168 LenP2D= 33102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.11D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00313 0.00368 0.00648 0.00861 0.00987 0.01062 0.01287 0.01296 0.01353 0.01464 0.01658 0.01664 0.01706 0.01735 0.01820 0.01984 0.02200 0.03139 0.03513 0.04099 0.04498 0.04959 0.05116 0.05179 0.05451 0.05654 0.05874 0.06055 0.06223 0.06347 0.06655 0.07169 0.07751 0.08239 0.08451 0.09999 0.11587 0.13170 0.13615 0.15299 0.15856 0.15944 0.16001 0.16010 0.16029 0.16100 0.16229 0.16460 0.16549 0.16977 0.19556 0.20338 0.21719 0.22751 0.23386 0.24756 0.24973 0.25043 0.25052 0.25192 0.25545 0.26013 0.26918 0.27977 0.29525 0.31576 0.32330 0.32422 0.32511 0.32594 0.32815 0.32981 0.33131 0.33168 0.33371 0.33461 0.34197 0.34873 0.35995 0.36312 0.38270 0.39725 0.40415 0.41037 0.41840 0.43946 0.44659 0.45074 0.45825 0.46400 0.48506 0.49090 0.49912 0.50844 0.51088 0.51997 0.53038 0.55225 RFO step: Lambda=-1.34876196D-07. 1 2 3 0.00176217 0.00000310 0.00000000 0.00000285 0.00000021 0.00000021 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 R36 R37 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.84628 2.84975 2.77007 1.86978 2.75578 1.87242 2.77507 1.87766 2.63952 2.57933 2.63060 2.76401 2.61021 2.56086 2.58074 2.59837 2.60386 1.91856 1.92592 2.93207 2.90792 2.09117 2.82658 2.09215 2.90542 2.09884 2.90397 2.08516 2.72466 2.08009 2.09434 2.70656 2.70738 2.08893 2.08924 2.07818 2.06716 1.90467 1.91295 1.88107 1.85568 1.86043 1.93942 2.07124 2.27249 1.98020 2.07702 2.14747 2.04232 2.09271 1.98706 1.87581 1.94504 1.79049 1.93773 1.91988 1.83390 1.91275 1.88446 2.01421 1.90788 1.90587 1.98996 1.92747 1.93486 1.80737 1.87400 1.92567 1.81937 1.89189 1.84430 2.01088 1.97404 1.91179 2.09711 1.92434 2.26127 1.90423 1.85573 1.93387 1.92660 1.93090 1.91119 2.28527 2.15601 1.84183 1.85874 2.36564 2.05879 2.04198 2.06479 2.17641 1.94290 1.94308 1.86747 1.91934 1.89607 1.89304 2.22949 2.03994 2.01376 0.16295 2.33721 -1.87177 0.26470 -1.88561 2.34952 -1.38282 2.93002 0.82531 1.08883 3.11504 -1.02834 0.91120 2.98903 -1.21879 0.00097 3.13452 -3.10925 0.00240 -0.00390 -3.14054 -3.13625 0.01030 2.10215 -2.03268 0.03295 -1.04927 1.09909 -3.11847 -3.13434 -0.00838 -0.00144 -3.14019 3.13921 -0.00034 0.00583 -3.13857 3.11192 -0.03186 0.01022 -3.13356 -2.54413 1.63029 -0.52553 -0.52313 -2.63190 1.49548 1.52710 -0.58167 -2.73748 -1.40173 2.78634 0.74885 2.78167 0.68656 -1.35093 0.71879 -1.37633 2.86937 1.80058 -1.30457 -2.41721 0.76082 -0.26034 2.91769 -2.72809 -0.65729 1.56046 -0.59088 1.47992 -2.58551 1.40993 -2.80246 -0.58470 -0.99184 -3.02502 1.13993 -3.02180 1.22821 -0.89002 1.01248 -1.02069 -3.13893 3.12334 -0.00472 -0.05183 3.10329 -3.12425 0.01342 0.00508 -3.14044 3.12779 -0.01159 -0.00842 3.13538 0.00008 -0.00002 -0.00005 0.00000 -0.00009 -0.00001 -0.00002 0.00002 -0.00007 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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0.00070 0.00068 0.00079 0.00036 0.00034 0.00046 0.00055 0.00053 0.00065 0.00024 -0.00028 0.00024 -0.00028 -0.00036 -0.00020 0.00011 0.00027 0.00031 0.00053 0.00010 0.00032 2.84625 2.84978 2.76973 1.86974 2.75538 1.87233 2.77501 1.87766 2.63954 2.57934 2.63054 2.76387 2.61005 2.56078 2.58063 2.59840 2.60384 1.91859 1.92590 2.93217 2.90810 2.09120 2.82656 2.09214 2.90556 2.09886 2.90398 2.08518 2.72467 2.08012 2.09425 2.70667 2.70743 2.08899 2.08923 2.07817 2.06714 1.90470 1.91315 1.88147 1.85549 1.86042 1.93947 2.07128 2.27241 1.98034 2.07697 2.14734 2.04260 2.09263 1.98708 1.87568 1.94524 1.79068 1.93776 1.91953 1.83391 1.91287 1.88440 2.01429 1.90772 1.90588 1.98998 1.92735 1.93509 1.80729 1.87394 1.92565 1.81958 1.89205 1.84414 2.01082 1.97398 1.91172 2.09718 1.92434 2.26120 1.90427 1.85590 1.93386 1.92624 1.93101 1.91124 2.28536 2.15592 1.84182 1.85871 2.36572 2.05875 2.04207 2.06486 2.17624 1.94314 1.94303 1.86750 1.91930 1.89598 1.89295 2.22946 2.04000 2.01373 0.16302 2.33744 -1.87150 0.26440 -1.88605 2.34917 -1.37975 2.93293 0.82861 1.08985 3.11590 -1.02743 0.90938 2.98690 -1.22077 0.00071 3.13592 -3.10892 0.00273 -0.00382 -3.14065 -3.13807 0.00828 2.09639 -2.03836 0.02714 -1.05301 1.09542 -3.12225 -3.13485 -0.00829 -0.00132 -3.14015 3.13911 -0.00024 0.00561 -3.13871 3.11386 -0.03013 0.01039 -3.13361 -2.54391 1.63031 -0.52544 -0.52294 -2.63190 1.49553 1.52701 -0.58196 -2.73771 -1.40232 2.78594 0.74853 2.78103 0.68610 -1.35131 0.71816 -1.37677 2.86901 1.80160 -1.30355 -2.41604 0.76199 -0.25932 2.91871 -2.72751 -0.65641 1.56114 -0.59038 1.48071 -2.58492 1.41031 -2.80178 -0.58423 -0.99115 -3.02434 1.14072 -3.02144 1.22856 -0.88957 1.01303 -1.02016 -3.13828 3.12359 -0.00500 -0.05159 3.10301 -3.12461 0.01321 0.00520 -3.14017 3.12811 -0.01105 -0.00832 3.13570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.009218 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.315796e-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 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 19 19 20 11 13 10 27 12 28 15 29 6 14 17 19 16 20 18 20 18 34 35 11 12 21 14 22 13 23 15 24 16 25 26 17 18 30 31 32 33 1.5062 1.508 1.4659 0.9894 1.4583 0.9908 1.4685 0.9936 1.3968 1.3649 1.3921 1.4627 1.3813 1.3551 1.3657 1.375 1.3779 1.0153 1.0192 1.5516 1.5388 1.1066 1.4958 1.1071 1.5375 1.1107 1.5367 1.1034 1.4418 1.1007 1.1083 1.4323 1.4327 1.1054 1.1056 1.0997 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 12 15 6 5 5 17 16 18 18 18 34 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 5 5 11 4 4 4 13 13 25 7 7 14 6 6 16 8 8 9 6 6 6 30 30 31 7 7 8 1 2 3 4 5 6 6 6 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 13 27 28 29 14 17 19 19 20 20 34 35 35 11 12 21 12 21 21 10 14 22 14 22 22 10 13 23 13 23 23 12 15 24 15 24 24 11 16 16 13 25 26 25 26 26 14 17 17 16 18 18 9 17 17 30 31 32 31 32 32 8 33 33 109.1296 109.6042 107.7773 106.3228 106.5947 111.1208 118.6733 130.204 113.4573 119.0043 123.0408 117.0162 119.9037 113.8503 107.476 111.4424 102.5875 111.0239 110.0009 105.0749 109.5926 107.9716 115.4057 109.3136 109.1985 114.0165 110.4357 110.8591 103.5546 107.3724 110.3325 104.2422 108.3973 105.6709 115.215 113.104 109.5373 120.1553 110.2567 129.561 109.1043 106.3256 110.8024 110.3863 110.6324 109.5033 130.9361 123.5303 105.529 106.498 135.5413 117.9601 116.9971 118.3038 124.699 111.3201 111.33 106.9979 109.97 108.6369 108.4633 127.7401 116.8798 115.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 13 13 13 11 11 11 27 27 27 28 28 28 29 29 29 14 14 6 6 5 5 19 19 5 5 5 17 17 17 20 20 16 16 20 20 18 18 34 34 35 35 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 10 10 22 22 3 3 3 10 10 10 23 23 23 1 1 1 12 12 12 24 24 24 5 5 11 11 7 7 14 14 6 6 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 6 6 14 14 17 17 17 17 19 19 19 19 19 19 16 16 20 20 18 18 20 20 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 14 22 12 15 24 11 12 21 10 13 23 13 25 26 17 19 11 16 16 18 16 18 30 31 32 30 31 32 14 17 8 33 9 17 7 33 8 17 8 17 1 14 22 1 14 22 1 14 22 3 13 23 3 13 23 3 13 23 5 16 5 16 5 16 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 7 17 7 17 6 18 6 18 8 9 8 9.3366 133.9123 -107.2446 15.1664 -108.0376 134.6174 -79.2299 167.8779 47.2869 62.3852 178.4789 -58.9196 52.2077 171.259 -69.8316 0.0557 179.5948 -178.1471 0.1373 -0.2233 -179.9395 -179.6939 0.59 120.4443 -116.464 1.8878 -60.1186 62.9731 -178.6751 -179.5843 -0.4803 -0.0828 -179.9196 179.8637 -0.0193 0.3342 -179.8269 178.2998 -1.8254 0.5857 -179.5395 -145.7682 93.4085 -30.1104 -29.9732 -150.7965 85.6846 87.4963 -33.327 -156.8459 -80.3135 159.6453 42.906 159.3779 39.3367 -77.4026 41.1835 -78.8577 164.403 103.1657 -74.7465 -138.496 43.5919 -14.9164 167.1714 -156.3079 -37.66 89.4079 -33.8548 84.7932 -148.1389 80.783 -160.569 -33.5011 -56.8285 -173.3206 65.3134 -173.1365 70.3714 -50.9946 58.0109 -58.4812 -179.8473 178.9544 -0.2703 -2.9698 177.8054 -179.0062 0.7688 0.2913 -179.9338 179.2094 -0.6638 -0.4825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 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3.619128 2.429904 0.000000 3.433121 5.111196 2.678007 2.068059 6.415775 7.135804 4.546444 6.750541 8.563992 3.858910 4.329801 2.943904 2.179814 5.154594 1.100736 5.199434 6.548654 7.228878 8.538932 5.491931 3.673737 5.153644 3.808559 2.502878 0.000000 2.767475 4.310288 2.959915 2.130912 5.027391 5.562740 2.742634 4.987108 6.811980 2.924920 3.285215 2.804006 2.188613 3.711517 1.108278 3.485463 4.835377 5.460570 6.998728 3.732952 2.406215 4.319090 3.871722 3.096292 1.804015 0.000000 4.221470 0.989447 3.907902 6.332164 4.052772 4.889089 4.189376 6.051686 7.021980 2.025096 2.875748 3.287208 4.420043 3.321544 5.182976 3.904514 4.854184 5.888933 6.036144 5.277602 2.340445 2.984605 3.469741 5.282578 5.763188 4.714510 0.000000 4.358416 2.823548 0.990842 5.232504 6.439794 7.394656 5.253611 7.628116 9.280039 2.708277 4.117360 1.997682 3.311018 5.256176 3.788130 5.661586 7.042319 7.934898 8.763017 6.388066 2.883252 4.525417 2.367687 3.851323 3.639881 3.759192 3.576364 0.000000 2.334871 5.645188 4.666073 0.993616 4.798239 5.346271 3.851806 5.581940 6.851219 4.201492 3.602000 3.953303 2.527146 3.881870 1.990965 3.960762 4.946079 5.691343 6.563617 4.730305 4.148453 4.409871 4.664432 2.837552 2.871990 2.426278 6.102369 5.571434 0.000000 6.496606 6.807104 9.009343 8.277312 3.204067 2.130017 5.358690 4.756213 3.178374 6.558929 5.589612 7.905855 7.815278 4.232442 8.178702 4.172861 2.955471 3.428377 1.105413 5.491967 6.519094 5.660098 8.239492 8.587273 9.235953 7.614617 6.225970 9.202407 7.437888 0.000000 6.058144 7.343913 9.089390 7.534413 3.180157 2.130267 5.372840 4.795491 3.229698 6.776369 5.549340 7.909896 7.473247 4.214733 7.748480 4.175194 2.971888 3.466582 1.105579 5.521551 6.770455 5.689296 8.275250 8.118552 8.842648 7.328454 6.967119 9.464626 6.609920 1.810806 0.000000 5.666286 6.429915 8.579773 7.729083 2.460763 2.071037 5.639752 5.674221 4.463048 6.141016 4.897101 7.301686 7.105624 3.790893 7.713552 4.280389 3.416002 4.381015 1.099724 6.123555 6.376015 4.719359 7.458797 7.704526 8.793248 7.377020 6.055925 8.836002 6.825228 1.791173 1.789357 0.000000 5.594348 6.103110 6.091582 5.209743 5.573780 5.161219 2.091283 2.092031 4.431056 5.154530 5.363936 5.990791 5.767184 4.627034 4.876364 3.284523 3.805532 3.323318 6.370406 1.093895 4.147282 6.407661 7.027591 6.777343 5.446453 3.823062 5.838404 6.479640 5.100720 6.546245 6.579154 7.217384 0.000000 7.052409 7.841408 9.440527 8.022766 4.427340 3.032189 4.910936 3.284053 1.015256 7.264849 6.441551 8.544416 8.223037 4.946618 8.122649 4.172455 2.766592 2.110651 2.742217 4.459476 6.882795 6.895590 9.149892 9.072286 9.135192 7.412292 7.284192 9.759223 7.252817 2.470031 2.503223 3.819541 5.360932 0.000000 7.606464 8.328724 9.556130 8.065418 5.525056 4.220743 4.751050 2.480121 1.019156 7.655296 7.092309 8.887523 8.554981 5.653987 8.154360 4.507112 3.377457 2.052578 4.356062 3.851546 7.037122 7.754128 9.653943 9.475457 9.062373 7.312849 7.764195 9.888593 7.441684 4.094613 4.145901 5.454984 4.480695 1.760997 0.000000 0.5698572 0.2178431 0.1963893 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= 223 223 224 224 224 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 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= 11325 NPrTT= 58435 LenC2= 10082 LenP2D= 32681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.22330729144 -1000.80659161827 0.416715673171 -1001.35235905680 -0.545767438533 -1001.51034740199 -0.157988345188 -1001.51162571234 -0.001278310350 -1001.52054780763 -0.008922095288 -1001.52174741446 -0.001199606832 -1001.52182172430 -0.000074309841 -1001.52187105030 -0.000049325998 -1001.52187538554 -0.000004335242 -1001.52172417666 0.000151208877 -1001.52172345049 0.000000726171 -1001.52172465527 -0.000001204783 -1001.52172473485 -0.000000079578 -1001.52172479709 -0.000000062235 -1001.52172479973 -0.000000002642 -1001.52172479992 -0.000000000190 -1001.52172480000 -0.000000000077 -1001.52172480001 -0.000000000011 -1001.52172480 19 9.976480420653e+02 -5.650132511778e+03 1.997384120532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67123838e+00 1.07150145e+00 2.13210450e-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 8 8 8 8 7 7 7 7 7 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 -0.001437687 0.001898655 -0.025972827 -0.013940821 0.018515319 0.015767347 -0.007796998 -0.021349828 0.010864940 -0.000596948 -0.010941197 -0.024235512 -0.031577916 0.019100622 -0.002502313 0.030326574 -0.017591974 0.005268700 -0.011201445 0.000170852 0.004321498 -0.005318590 -0.002907477 0.006937362 -0.009896013 -0.008547238 0.000056575 -0.001584428 0.002623825 -0.006502484 0.009804153 0.010427407 -0.000347334 0.005038586 -0.000643835 -0.006426439 -0.011666727 -0.002979096 0.004878676 0.011247822 0.003845326 0.001715456 -0.010567050 -0.007759206 0.009535431 0.014996097 -0.000221056 -0.005442303 -0.009625446 -0.002203665 0.003639102 0.008631529 0.006987206 -0.001893440 0.002125285 0.007118063 -0.003705553 0.011912614 -0.004618634 -0.002175368 -0.001810075 -0.003805098 -0.008695691 0.005287059 -0.006362709 0.008838096 0.007628418 0.005082871 -0.003818055 0.000390100 -0.008679519 0.005853852 0.003884867 0.006497564 0.001693997 -0.001266492 0.002739931 0.007246534 0.006173757 0.005139204 0.004167711 -0.001702064 0.001708682 0.006099959 0.003341236 0.005098564 -0.002843104 -0.001898849 -0.001552105 -0.000420267 0.000487304 -0.000767899 -0.000241375 -0.003767166 -0.006963308 0.004770384 0.000449689 0.005071790 -0.004233883 0.003804933 0.009126416 -0.009124508 0.000124693 -0.003258454 0.006924834 0.031577916 0.009038669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.54425708816 -1001.54426901241 -0.000011924252 -1001.54426895584 0.000000056573 -1001.54426911968 -0.000000163847 -1001.54426912663 -0.000000006950 -1001.54426913352 -0.000000006884 -1001.54426913391 -0.000000000389 -1001.54426913394 -0.000000000030 -1001.54426913393 0.000000000006 -1001.54426913 9 9.971478571365e+02 -5.608370233491e+03 1.976691697195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.775995 -18.764926 -18.763378 -18.731653 -14.103415 -14.053328 -14.047764 -14.012301 -14.011278 -10.020050 -9.972792 -9.969332 -9.968330 -9.961650 -9.959685 -9.956869 -9.955826 -9.948874 -9.943381 -9.917350 -0.990841 -0.952804 -0.931705 -0.926251 -0.923312 -0.896165 -0.875796 -0.811831 -0.800639 -0.747330 -0.708194 -0.700643 -0.659825 -0.631424 -0.612606 -0.596702 -0.563509 -0.545460 -0.527839 -0.518133 -0.510731 -0.492438 -0.483823 -0.467761 -0.459440 -0.458415 -0.433317 -0.426397 -0.413446 -0.409422 -0.404213 -0.396517 -0.392808 -0.382935 -0.370493 -0.364756 -0.362148 -0.345757 -0.332034 -0.322087 -0.300250 -0.298338 -0.276726 -0.270572 -0.264439 -0.258189 -0.253083 -0.250542 -0.235693 -0.221361 -0.218772 -0.214301 -0.207212 -0.189087 -0.089271 -0.055507 -0.026816 0.017351 0.024444 0.037889 0.047244 0.066688 0.078051 0.078572 0.082102 0.085737 0.098175 0.100426 0.115479 0.122371 0.130512 0.136800 0.142553 0.147620 0.151744 0.155075 0.162151 0.164209 0.167083 0.177094 0.185429 0.191493 0.195833 0.197096 0.205467 0.216226 0.217575 0.233666 0.243568 0.245056 0.251094 0.254434 0.261269 0.276505 0.282194 0.284926 0.300258 0.304123 0.312892 0.322276 0.325728 0.332876 0.336690 0.356012 0.359270 0.364573 0.374508 0.378587 0.386533 0.390730 0.399204 0.411180 0.417895 0.423216 0.429550 0.433969 0.445649 0.448593 0.465717 0.470752 0.482503 0.493990 0.499003 0.506994 0.519745 0.536229 0.542753 0.566309 0.598292 0.601574 0.603168 0.611310 0.627117 0.639435 0.650454 0.663245 0.668607 0.688555 0.701672 0.719083 0.726749 0.738352 0.775828 0.786230 0.801909 0.809339 0.820185 0.830848 0.834837 0.848386 0.863121 0.865581 0.882375 0.905803 0.931211 0.942096 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85926 0.95045 0.93036 1.06366 1.19044 1.12403 0.29438 0.37282 0.37920 1.13234 0.85946 0.94449 0.91558 1.11489 1.14191 1.18251 0.35578 0.39576 0.40479 1.13234 0.85946 0.94456 0.92053 1.27097 1.15830 1.01221 0.48511 0.40957 0.25028 1.13236 0.85948 0.94703 0.90711 1.18835 1.19911 1.04637 0.39031 0.45904 0.31736 1.16010 0.82988 0.91276 0.83822 0.80229 1.06673 0.93872 -0.02718 0.26713 0.27182 1.15923 0.83097 0.82923 0.71787 0.93942 1.00335 1.10944 0.07859 0.17789 0.32457 1.15977 0.83024 0.88588 0.77093 1.12137 0.90579 0.89544 0.24039 0.00434 0.22221 1.15972 0.83039 0.88403 0.73084 1.02383 1.00456 0.91167 0.07917 0.19242 0.23805 1.15906 0.83134 0.81887 0.74498 0.96202 1.04968 1.14229 0.19490 0.29115 0.44022 1.17441 0.81399 0.74039 0.58569 0.91074 0.81231 0.83665 0.12611 0.10982 0.13341 1.17441 0.81392 0.73713 0.64193 0.85276 0.90033 0.81235 0.03895 0.11995 0.05396 1.17440 0.81402 0.73857 0.58405 0.85832 0.89347 0.81004 0.10206 0.15247 0.03275 1.17447 0.81398 0.74895 0.55399 0.78293 0.88034 0.87779 0.08223 0.02425 0.15574 1.17432 0.81392 0.76439 0.36158 0.91264 0.85277 0.82958 -0.14203 0.11918 0.18243 1.17439 0.81419 0.74456 0.60799 0.96481 0.85419 0.77488 0.23643 0.09417 0.06716 1.17430 0.81381 0.75731 0.44120 0.89670 0.87903 0.83597 0.06063 0.03254 0.18904 1.17418 0.81400 0.75243 0.28770 0.94543 0.83498 0.85991 -0.02940 0.01293 0.15939 1.17439 0.81408 0.77492 0.23412 0.86108 0.87748 0.81561 0.03069 0.13623 0.14344 1.17422 0.81440 0.73599 0.70879 0.85709 0.92143 0.92412 0.13826 0.19512 0.16869 1.17445 0.81418 0.78238 0.47738 0.84088 0.90896 0.81120 0.20641 0.17958 0.19960 0.50945 0.19683 0.51123 0.24472 0.51340 0.24141 0.51614 0.23776 0.51370 0.24966 0.51181 0.26417 0.48692 0.16112 0.48466 0.15976 0.48278 0.16699 0.51001 0.25744 0.50961 0.25288 0.50443 0.21717 0.51496 0.23450 0.49416 0.17276 0.48396 0.17173 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 O O O N N N N N 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 -0.297077 -0.447528 -0.443323 -0.446527 -0.060464 -0.170566 -0.036370 -0.054677 -0.634518 -0.243527 -0.145670 -0.160160 -0.094663 0.131215 -0.332767 -0.080521 0.188444 0.137963 -0.638100 -0.395041 0.293713 0.244047 0.245194 0.246102 0.236643 0.224017 0.351964 0.355579 0.350233 0.232546 0.237510 0.278402 0.250536 0.333079 0.344315 0.00000 3.24065179e+00 1.70022596e+00 3.89467347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2369 4.3215 0.9899 9.3543 -92.3987 -126.6797 -116.1882 -0.4127 -13.4112 -2.2211 19.3568 -14.9242 -4.4326 -0.4127 -13.4112 -2.2211 200.7829 13.7938 -9.9269 39.8499 51.1508 -37.5957 12.5796 12.5478 2.8715 6.3570 -4193.4671 -1622.6763 -836.5170 -82.8601 -6.7672 20.1593 -24.5297 82.0499 70.7274 -1140.4607 -984.2032 -415.5920 -41.6097 9.2230 -2.5657 0 -1001.5442691 5.001E-9 3.773E-5 14.3913179,-11.0957688,-3.295549,-0.3068299,-9.9708914,-1.6513237 C01 [X(C11H15N5O4)] 3.2406518 1.700226 0.3894673 @ -0.000066966 -0.000053448 -0.000056222 -0.000007556 -0.000051606 -0.000022329 0.000052042 0.000073150 -0.000053162 -0.000000696 -0.000041746 0.000021260 0.000072622 -0.000036797 0.000013823 -0.000097737 0.000045524 -0.000048019 0.000067021 0.000004837 -0.000007283 0.000037752 0.000037107 -0.000009934 -0.000029169 -0.000038790 -0.000013307 0.000033936 0.000099009 0.000011965 0.000073092 0.000037747 0.000065519 -0.000122398 -0.000076977 0.000102271 0.000070500 0.000033171 -0.000026967 -0.000009454 0.000032308 -0.000019964 0.000027815 -0.000044292 -0.000022549 -0.000029130 -0.000017995 0.000028665 0.000052757 0.000000940 -0.000017234 -0.000016811 -0.000066948 0.000030657 -0.000007036 -0.000025384 0.000016115 -0.000078431 0.000004265 -0.000016519 -0.000020880 -0.000029027 -0.000003930 -0.000000818 -0.000011832 0.000010607 0.000011958 0.000011665 0.000001581 -0.000009449 0.000015996 0.000004151 -0.000012421 0.000033276 0.000008787 -0.000019359 0.000002298 0.000009912 0.000007662 0.000015981 -0.000006969 -0.000004523 -0.000017422 -0.000002037 -0.000012815 0.000045818 -0.000003817 0.000004182 0.000014198 0.000000438 0.000005068 -0.000008189 0.000012249 0.000004830 -0.000011479 -0.000004149 0.000010046 0.000006121 -0.000004356 0.000008958 0.000023926 0.000010096 0.000005410 -0.000005405 -0.000009345 266.1487999999998 AuxInfo=1/0/N:19,15,20,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,15.2/rA:35OOOON2NN2N2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s6;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s4;s19;s19;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000286684 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:19,15,20,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,15.2/rA:35OOOON2NN2N2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s6;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s4;s19;s19;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6001.inp" -scrdir="/scratch/" chk=000286684-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 000286684 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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| 0.000453 0.000085 0.062934 0.023298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.045745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.9863946213 230 540 230 74 74 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 0 266.1487999999998 AuxInfo=1/0/N:19,15,20,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,15.2/rA:35OOOON2NN2N2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s6;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s4;s19;s19;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683496 0.000000 3.675196 3.117774 0.000000 2.831380 5.801628 4.274230 0.000000 3.374391 4.259681 6.134425 5.597273 0.000000 4.418889 5.270814 7.081721 6.170655 1.396773 0.000000 3.698848 4.374689 4.835820 4.183778 3.653702 3.590466 0.000000 5.812069 6.487188 7.263042 6.035548 4.630757 3.766829 2.451131 0.000000 6.814402 7.569240 8.949360 7.539890 4.542400 3.214566 4.244353 2.339250 0.000000 2.427267 1.465857 2.514199 4.358890 3.733717 4.716073 3.331080 5.652198 6.916558 0.000000 1.506188 2.528923 3.734484 4.090548 2.480220 3.640280 3.301819 5.380584 6.246859 1.551584 0.000000 2.403916 2.423106 1.458297 3.851539 4.881663 5.956781 4.338327 6.771572 8.173829 1.538805 2.411637 0.000000 1.508024 3.685132 2.460929 2.448502 4.729168 5.728603 4.141706 6.482915 7.854806 2.416766 2.455895 1.537481 0.000000 2.452924 3.405912 4.897182 4.549233 1.364920 2.214264 2.568375 4.167140 4.776898 2.576060 1.495763 3.743993 3.613905 0.000000 2.469495 4.601023 2.844181 1.468503 5.361932 6.067071 3.702370 5.925014 7.600408 3.210927 3.408735 2.595846 1.536717 4.126390 0.000000 3.307642 4.151607 5.276925 4.554492 2.303173 2.263082 1.381264 2.752467 3.754193 3.229233 2.657685 4.420745 4.209290 1.441828 4.203728 0.000000 4.429376 5.260141 6.694464 5.661585 2.300010 1.392052 2.478870 2.402715 2.489735 4.530054 3.759157 5.779574 5.520348 2.288221 5.526514 1.432252 0.000000 5.608199 6.368112 7.585598 6.326727 3.719387 2.614841 2.869270 1.365668 1.377902 5.625463 5.051620 6.851776 6.555614 3.639673 6.277926 2.455218 1.432686 0.000000 5.666663 6.475089 8.479029 7.448187 2.459845 1.462651 4.989331 4.691834 3.363874 6.066530 4.918912 7.297839 7.056343 3.592653 7.456616 3.704823 2.589553 3.360736 0.000000 4.970056 5.588586 5.997517 5.032313 4.536795 4.068542 1.355146 1.374996 3.601469 4.646643 4.621375 5.643669 5.399856 3.694653 4.739877 2.287908 2.712312 2.361494 5.283386 0.000000 2.920263 2.135249 2.659885 4.230422 3.989379 4.686551 2.516184 4.869133 6.400204 1.106600 2.205434 2.181135 2.811096 2.696283 3.049916 2.810560 4.180964 5.060616 6.109592 3.753351 0.000000 2.126809 2.601542 4.269986 4.931876 2.565311 3.918362 4.328656 6.258573 6.843856 2.183894 1.107115 2.861366 3.084373 2.133570 4.299319 3.509006 4.378311 5.760577 4.983448 5.615080 3.082408 0.000000 2.828031 2.499281 2.124528 4.628935 5.157073 6.378157 5.273253 7.660670 8.876661 2.149903 2.755769 1.110658 2.187258 4.224344 3.520635 5.150770 6.419063 7.603186 7.613996 6.607617 3.063634 2.763881 0.000000 2.095375 4.460986 3.002895 2.678183 5.438581 6.511151 5.189396 7.471377 8.756556 3.358725 3.250511 2.216482 1.103422 4.473000 2.170980 5.185005 6.425848 7.495428 7.756229 6.421949 3.880582 3.619128 2.429904 0.000000 3.433122 5.111196 2.678007 2.068059 6.415775 7.135803 4.546444 6.750541 8.563992 3.858911 4.329802 2.943904 2.179814 5.154595 1.100736 5.199435 6.548654 7.228879 8.538933 5.491931 3.673737 5.153644 3.808559 2.502878 0.000000 2.767476 4.310289 2.959915 2.130912 5.027392 5.562740 2.742635 4.987109 6.811981 2.924921 3.285216 2.804006 2.188613 3.711517 1.108277 3.485464 4.835378 5.460571 6.998729 3.732952 2.406216 4.319090 3.871722 3.096292 1.804014 0.000000 4.221470 0.989447 3.907902 6.332165 4.052772 4.889089 4.189377 6.051686 7.021981 2.025095 2.875748 3.287208 4.420042 3.321544 5.182976 3.904515 4.854185 5.888934 6.036145 5.277602 2.340445 2.984604 3.469740 5.282577 5.763188 4.714510 0.000000 4.358416 2.823548 0.990842 5.232505 6.439794 7.394656 5.253611 7.628115 9.280039 2.708277 4.117360 1.997682 3.311018 5.256176 3.788130 5.661587 7.042320 7.934898 8.763018 6.388066 2.883252 4.525417 2.367687 3.851323 3.639881 3.759192 3.576363 0.000000 2.334872 5.645189 4.666074 0.993616 4.798239 5.346271 3.851807 5.581940 6.851219 4.201493 3.602001 3.953303 2.527146 3.881871 1.990966 3.960763 4.946080 5.691344 6.563617 4.730305 4.148453 4.409871 4.664432 2.837551 2.871991 2.426278 6.102369 5.571434 0.000000 6.496606 6.807104 9.009343 8.277313 3.204067 2.130018 5.358690 4.756213 3.178375 6.558929 5.589612 7.905855 7.815278 4.232443 8.178703 4.172861 2.955471 3.428377 1.105413 5.491966 6.519095 5.660098 8.239492 8.587273 9.235953 7.614618 6.225971 9.202407 7.437889 0.000000 6.058144 7.343913 9.089390 7.534413 3.180156 2.130267 5.372840 4.795491 3.229699 6.776368 5.549339 7.909895 7.473247 4.214732 7.748480 4.175193 2.971887 3.466582 1.105578 5.521550 6.770455 5.689296 8.275249 8.118551 8.842649 7.328454 6.967119 9.464625 6.609920 1.810806 0.000000 5.666286 6.429916 8.579773 7.729083 2.460763 2.071037 5.639751 5.674220 4.463048 6.141016 4.897100 7.301686 7.105623 3.790893 7.713552 4.280388 3.416001 4.381015 1.099724 6.123554 6.376015 4.719359 7.458797 7.704526 8.793248 7.377020 6.055925 8.836002 6.825228 1.791173 1.789356 0.000000 5.594349 6.103110 6.091582 5.209743 5.573780 5.161218 2.091283 2.092031 4.431056 5.154530 5.363936 5.990791 5.767184 4.627034 4.876363 3.284523 3.805532 3.323318 6.370405 1.093896 4.147281 6.407661 7.027591 6.777342 5.446453 3.823062 5.838404 6.479639 5.100720 6.546245 6.579154 7.217383 0.000000 7.052409 7.841408 9.440527 8.022766 4.427339 3.032189 4.910935 3.284053 1.015256 7.264849 6.441551 8.544416 8.223036 4.946619 8.122649 4.172454 2.766592 2.110650 2.742216 4.459475 6.882795 6.895589 9.149891 9.072285 9.135192 7.412292 7.284193 9.759223 7.252817 2.470031 2.503223 3.819540 5.360932 0.000000 7.606464 8.328724 9.556130 8.065417 5.525056 4.220743 4.751050 2.480121 1.019155 7.655296 7.092309 8.887523 8.554981 5.653987 8.154360 4.507112 3.377457 2.052577 4.356061 3.851545 7.037123 7.754128 9.653942 9.475457 9.062373 7.312850 7.764195 9.888593 7.441684 4.094612 4.145901 5.454984 4.480695 1.760997 0.000000 C11H15N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:19,15,20,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,15.2/rA:35OOOON2NN2N2NCCCCC3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s6;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s4;s19;s19;s19;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5698572 0.2178431 0.1963893 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= 11325 NPrTT= 58435 LenC2= 10082 LenP2D= 32681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.26308847573 -1000.80285241133 0.460236064406 -1001.33790375493 -0.535051343600 -1001.53233054111 -0.194426786181 -1001.53076271014 0.001567830967 -1001.53550799474 -0.004745284599 -1001.54394618723 -0.008438192493 -1001.54426334777 -0.000317160538 -1001.54439947109 -0.000136123322 -1001.54441328821 -0.000013817116 -1001.54441604341 -0.000002755200 -1001.54429261327 0.000123430133 -1001.54429285426 -0.000000240987 -1001.54429293903 -0.000000084766 -1001.54429306416 -0.000000125136 -1001.54429308397 -0.000000019804 -1001.54429308473 -0.000000000759 -1001.54429308482 -0.000000000096 -1001.54429308479 0.000000000034 -1001.54429308 19 9.971477523776e+02 -5.608370126235e+03 1.976691686152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036391. 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= 26565 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= 1.15D-14 1.00D-09 XBig12= 4.72D+02 1.33D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.55D+02 2.35D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.80D-01 8.59D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.53D-04 1.29D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.38D-08 3.16D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.29D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.46D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.080 -1.995 163.552 5.790 -16.342 119.001 410.784 -10.107 326.047 19.334 -56.991 207.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2970.400S 2018-04-16T07:40:02.000+02:00 -18.77599 -18.76492 -18.76338 -18.73165 -14.10341 -14.05333 -14.04777 -14.01230 -14.01128 -10.02005 -9.97280 -9.96934 -9.96833 -9.96165 -9.95970 -9.95687 -9.95583 -9.94888 -9.94338 -9.91735 -0.99084 -0.95280 -0.93170 -0.92625 -0.92331 -0.89616 -0.87580 -0.81183 -0.80064 -0.74733 -0.70820 -0.70065 -0.65982 -0.63142 -0.61261 -0.59670 -0.56351 -0.54546 -0.52784 -0.51813 -0.51073 -0.49244 -0.48382 -0.46776 -0.45944 -0.45842 -0.43332 -0.42640 -0.41345 -0.40942 -0.40421 -0.39652 -0.39281 -0.38293 -0.37049 -0.36476 -0.36215 -0.34575 -0.33204 -0.32209 -0.30025 -0.29834 -0.27672 -0.27057 -0.26444 -0.25819 -0.25308 -0.25054 -0.23569 -0.22136 -0.21877 -0.21430 -0.20721 -0.18908 -0.08927 -0.05551 -0.02681 0.01734 0.02445 0.03790 0.04724 0.06669 0.07804 0.07857 0.08209 0.08574 0.09818 0.10043 0.11548 0.12238 0.13051 0.13680 0.14255 0.14761 0.15174 0.15507 0.16215 0.16420 0.16708 0.17709 0.18543 0.19150 0.19582 0.19708 0.20542 0.21621 0.21756 0.23364 0.24357 0.24504 0.25107 0.25442 0.26128 0.27651 0.28217 0.28492 0.30027 0.30414 0.31290 0.32224 0.32568 0.33289 0.33670 0.35604 0.35921 0.36459 0.37451 0.37858 0.38653 0.39075 0.39920 0.41115 0.41787 0.42323 0.42954 0.43394 0.44564 0.44860 0.46572 0.47075 0.48252 0.49405 0.49899 0.50701 0.51975 0.53618 0.54277 0.56630 0.59829 0.60158 0.60317 0.61133 0.62715 0.63942 0.65043 0.66329 0.66860 0.68857 0.70167 0.71908 0.72676 0.73833 0.77583 0.78623 0.80191 0.80934 0.82018 0.83085 0.83482 0.84838 0.86311 0.86558 0.88239 0.90580 0.93121 0.94207 0.95809 0.97250 0.97812 0.99190 1.00050 1.01756 1.02626 1.03626 1.04005 1.04670 1.07477 1.09219 1.10467 1.11446 1.13503 1.16199 1.17323 1.19134 1.20391 1.21758 1.26023 1.26655 1.30397 1.34412 1.36099 1.38370 1.43405 1.46239 1.51388 1.53347 1.67351 1.70860 1.77402 1.79694 22.31711 22.46355 22.48751 22.50300 22.52558 22.56440 22.61084 22.63091 22.64319 22.67093 22.73800 31.42955 31.45091 31.51981 31.53067 31.55277 41.49091 41.52025 41.53468 41.56902 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 O O O N N N N N 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 -0.297084 -0.447574 -0.443354 -0.446549 -0.060482 -0.170524 -0.036265 -0.054703 -0.634466 -0.243304 -0.145856 -0.160231 -0.094616 0.131383 -0.332660 -0.080702 0.188433 0.138047 -0.638122 -0.395147 0.293655 0.244061 0.245223 0.246099 0.236613 0.223989 0.351960 0.355577 0.350241 0.232538 0.237500 0.278403 0.250520 0.333081 0.344317 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 16 17 18 19 20 O O O O N N N N N C C C C C C C C C C C -0.297084 -0.095614 -0.087777 -0.096309 -0.060482 -0.170524 -0.036265 -0.054703 0.042932 0.050351 0.098205 0.084992 0.151482 0.131383 0.127941 -0.080702 0.188433 0.138047 0.110319 -0.144627 0.00000 3.19844473e+00 -1.61400113e+00 -8.41658577e-01 2.24080239e+02 -1.99485460e+00 1.63552464e+02 5.78954782e+00 -1.63420328e+01 1.19000926e+02 0.0005 0.0006 0.0009 3.7301 6.0994 7.9492 27.3184 37.5350 59.0633 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 27.1981 37.5342 59.0508 79.0617 96.3124 106.5580 117.4369 120.1883 171.6990 178.5325 203.2766 213.6320 229.8638 239.7168 278.7699 299.5308 306.9158 339.7936 372.6288 379.8189 380.9541 388.9476 419.7965 472.2262 481.7102 500.2792 508.2739 540.2507 553.3042 571.0747 580.3504 610.6737 620.3864 644.2053 693.0533 700.1573 737.0631 779.8720 800.0257 809.0737 893.4892 920.7525 937.2727 947.5580 954.6837 969.8715 989.2416 998.4870 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