Gaussian 09 GINC-KIMIK2079 CBGUSER 000275460 EM64L-G09RevD.01 25-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 248.10879999999986 0 1 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000275460.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 000275460 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 12 14 11 25 13 26 15 28 10 10 12 16 17 17 18 16 29 30 18 12 13 19 20 14 21 15 22 23 24 18 27 1.4349 1.4558 1.4256 0.9842 1.4256 1.005 1.4455 0.9809 1.2387 1.21 1.4739 1.4104 1.4521 1.3217 1.4118 1.3785 1.0104 1.0311 1.4369 1.5528 1.5529 1.1122 1.1186 1.5527 1.1104 1.5343 1.1127 1.1061 1.1043 1.4235 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 16 29 5 5 6 2 2 2 12 12 13 1 1 1 7 7 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 23 7 7 9 7 7 8 8 8 10 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 25 26 28 16 17 17 18 29 30 30 6 18 18 12 13 19 13 19 19 7 11 20 11 20 20 11 14 21 14 21 21 13 15 22 15 22 22 14 23 24 23 24 24 9 18 18 8 27 27 10 16 16 111.1508 110.38 110.2827 109.9054 126.0743 127.3497 106.0839 106.7858 119.204 115.0061 114.9491 124.1277 114.7736 121.096 104.4024 110.387 110.6651 104.6377 114.5744 111.7872 108.0072 107.0866 104.8148 111.5744 111.5881 113.2991 103.8384 113.4986 109.093 105.8198 112.458 111.8785 106.9977 106.9737 103.5875 114.7451 112.0509 111.6096 104.2535 109.2385 109.6769 112.2912 111.4501 109.7693 125.2916 105.555 128.8812 111.2682 120.976 127.7556 123.7618 110.2577 125.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 25 25 25 26 26 26 28 28 28 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 29 29 30 30 5 5 6 6 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 22 7 7 9 9 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 7 11 20 13 15 22 12 13 19 11 14 21 14 23 24 1 11 20 1 11 20 9 18 9 18 8 27 8 27 7 27 10 16 7 18 7 18 8 16 8 16 1 7 20 1 7 20 1 7 20 3 14 21 3 14 21 3 14 21 1 15 22 1 15 22 1 15 22 4 23 24 4 23 24 4 23 24 8 10 8 10 98.7459 -21.547 -142.1657 14.5478 -108.884 133.0874 -157.8415 90.2097 -34.079 -168.0386 -53.6293 71.8557 175.6554 -64.135 56.2132 81.7765 -160.7875 -32.9173 -89.0372 28.3988 156.269 11.2366 -174.3173 -176.3532 -1.9071 174.6293 -5.4647 2.347 -177.7471 -1.7156 178.3864 -178.3589 0.4569 -35.0764 151.8025 -177.6324 9.2466 177.5718 -1.0555 -1.8502 179.5225 -96.6845 145.3254 18.3794 19.3429 -98.6473 134.4067 142.112 24.1219 -102.8241 -138.9574 101.2667 -21.1597 109.2456 -10.5303 -132.9567 -15.3157 -135.0916 102.482 -114.775 3.7163 132.3407 -1.5543 116.937 -114.4386 121.2412 -120.2675 8.3569 174.1581 56.0221 -67.6079 55.6533 -62.4826 173.8874 -73.1915 168.6725 45.0425 0.9819 179.7655 175.1577 -6.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7888 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.71D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00354 0.00534 0.00744 0.00954 0.01013 0.01087 0.01258 0.01480 0.01503 0.01597 0.01759 0.01902 0.01999 0.02250 0.03376 0.03853 0.04295 0.04466 0.04833 0.05011 0.05693 0.05948 0.06232 0.06568 0.06691 0.06735 0.07528 0.08053 0.08518 0.10227 0.10404 0.10972 0.13222 0.13770 0.15001 0.15345 0.15966 0.16036 0.16339 0.16699 0.17697 0.19094 0.19974 0.21515 0.23021 0.23842 0.24076 0.24893 0.24991 0.25222 0.25336 0.27469 0.28603 0.29592 0.31545 0.31942 0.32299 0.32487 0.32572 0.33019 0.33201 0.33788 0.34941 0.35287 0.37109 0.37855 0.38592 0.39118 0.40422 0.41323 0.41923 0.42666 0.43304 0.44877 0.45864 0.47253 0.49644 0.50020 0.50657 0.51543 0.57723 0.69602 0.93794 RFO step: Lambda=-7.17251430D-07. 1 2 3 0.00214337 0.00000655 0.00000000 0.00000929 0.00000703 0.00000703 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.78496 2.81875 2.76503 1.87100 2.75828 1.89635 2.80512 1.86694 2.50791 2.43049 2.77918 2.64171 2.69889 2.51665 2.64905 2.57738 1.92587 1.94175 2.68540 2.91009 2.93651 2.08924 2.08541 2.96237 2.09435 2.90842 2.08326 2.09063 2.08801 2.68335 2.05237 1.89696 1.90872 1.86542 1.93095 2.12575 2.29255 1.86466 1.83945 2.12102 1.98745 2.12742 2.15019 2.02137 2.11160 1.82168 1.96493 1.94966 1.82346 1.98402 1.91583 1.94036 1.84003 1.84579 2.00044 1.90178 1.92887 1.86612 1.98898 1.92631 1.82834 1.93117 1.91983 1.86293 1.89315 1.85148 1.98014 1.94127 1.92844 1.84725 1.92687 1.93264 1.92275 1.91672 1.91666 2.17815 1.82922 2.27579 1.95002 2.13038 2.20113 2.17922 1.94104 2.16259 1.66845 -0.50920 -2.55306 0.25720 -1.88242 2.32885 -3.13596 1.18005 -0.98494 -2.85562 -0.84418 1.32608 2.91855 -1.28422 0.84226 1.20397 -2.99489 -0.82357 -1.96385 0.12048 2.29180 -0.03928 3.09496 3.12287 -0.02607 -3.09459 0.10522 0.02372 -3.05966 -0.01008 3.07044 -3.12181 -0.00723 -0.35232 2.79861 3.10918 -0.02309 -3.12534 0.04660 0.02241 -3.08884 -1.51315 2.63046 0.47355 0.55327 -1.58629 2.53998 2.64148 0.50191 -1.65500 -2.58959 1.57702 -0.49122 1.72752 -0.38906 -2.45730 -0.40601 -2.52259 1.69235 -1.93998 0.14416 2.33109 0.09356 2.17770 -1.91856 2.16947 -2.02958 0.15735 3.00709 0.92395 -1.18931 0.94031 -1.14282 3.02710 -1.25347 2.94658 0.83331 0.02138 3.13626 -3.12814 -0.01326 0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00005 -0.00001 -0.00003 0.00000 -0.00008 -0.00005 0.00012 -0.00001 0.00003 0.00000 0.00008 -0.00001 -0.00008 -0.00001 -0.00006 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00010 -0.00003 -0.00013 -0.00003 0.00001 -0.00006 -0.00010 0.00004 0.00006 0.00006 -0.00002 -0.00004 0.00007 -0.00018 0.00021 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00009 -0.00001 -0.00004 -0.00011 0.00001 0.00006 -0.00012 0.00003 0.00005 0.00000 0.00005 -0.00001 -0.00008 -0.00001 0.00008 -0.00001 0.00002 -0.00001 -0.00008 -0.00010 0.00018 0.00000 0.00002 0.00000 -0.00003 0.00005 0.00001 0.00005 0.00006 0.00007 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00011 -0.00014 0.00019 -0.00001 -0.00004 -0.00006 0.00020 0.00006 -0.00017 -0.00006 -0.00010 -0.00008 0.00023 -0.00023 -0.00012 0.00012 -0.00037 0.00020 0.00005 -0.00004 -0.00002 -0.00029 -0.00009 -0.00020 -0.00001 0.00000 -0.00001 0.00038 0.00009 0.00016 0.00005 0.00042 0.00001 0.00065 -0.00069 0.00007 0.00002 0.00073 -0.00020 0.00044 -0.00046 0.00037 0.00009 -0.00003 -0.00063 0.00030 0.00017 -0.00006 0.00022 0.00044 -0.00002 0.00012 -0.00009 -0.00012 -0.00031 0.00031 0.00001 0.00003 -0.00016 -0.00053 0.00030 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1.98723 2.12810 2.14960 2.02202 2.11154 1.82180 1.96436 1.95017 1.82331 1.98403 1.91585 1.94060 1.84018 1.84581 2.00041 1.90155 1.92874 1.86629 1.98902 1.92646 1.82817 1.93054 1.92020 1.86324 1.89295 1.85118 1.98000 1.94137 1.92867 1.84703 1.92691 1.93263 1.92273 1.91691 1.91667 2.17815 1.82923 2.27578 1.95005 2.13040 2.20105 2.17909 1.94074 2.16302 1.66874 -0.50912 -2.55291 0.25659 -1.88291 2.32836 -3.12706 1.18932 -0.97566 -2.85625 -0.84487 1.32603 2.91818 -1.28471 0.84180 1.20596 -2.99255 -0.82159 -1.96165 0.12303 2.29398 -0.03931 3.09551 3.12269 -0.02568 -3.09490 0.10556 0.02360 -3.05914 -0.01029 3.06956 -3.12166 -0.00676 -0.35054 2.79966 3.10819 -0.02480 -3.12463 0.04696 0.02349 -3.08811 -1.51194 2.63129 0.47481 0.55384 -1.58612 2.54058 2.64198 0.50201 -1.65446 -2.59053 1.57603 -0.49223 1.72677 -0.38985 -2.45812 -0.40669 -2.52331 1.69161 -1.93925 0.14475 2.33195 0.09441 2.17842 -1.91757 2.16967 -2.02951 0.15769 3.00628 0.92324 -1.19015 0.93935 -1.14369 3.02611 -1.25463 2.94551 0.83212 0.02084 3.13603 -3.12807 -0.01288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000046 0.009440 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239961e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 12 14 11 25 13 26 15 28 10 10 12 16 17 17 18 16 29 30 18 12 13 19 20 14 21 15 22 23 24 18 27 1.4737 1.4916 1.4632 0.9901 1.4596 1.0035 1.4844 0.9879 1.3271 1.2862 1.4707 1.3979 1.4282 1.3318 1.4018 1.3639 1.0191 1.0275 1.4211 1.54 1.5539 1.1056 1.1036 1.5676 1.1083 1.5391 1.1024 1.1063 1.1049 1.42 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 11 13 15 12 12 16 17 16 16 29 5 5 6 2 2 2 12 12 13 1 1 1 7 7 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 23 7 7 9 7 7 8 8 8 10 1 2 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 25 26 28 16 17 17 18 29 30 30 6 18 18 12 13 19 13 19 19 7 11 20 11 20 20 11 14 21 14 21 21 13 15 22 15 22 22 14 23 24 23 24 24 9 18 18 8 27 27 10 16 16 108.688 109.3615 106.8807 110.6354 121.7964 131.3535 106.837 105.3924 121.5255 113.8727 121.8923 123.1969 115.8161 120.986 104.3746 112.5822 111.7074 104.4767 113.6761 109.7689 111.1742 105.4261 105.7561 114.617 108.9641 110.5159 106.9206 113.9604 110.3694 104.756 110.6481 109.9979 106.7382 108.4694 106.0822 113.4539 111.2266 110.4917 105.8396 110.4017 110.7321 110.1656 109.8198 109.8167 124.7988 104.8065 130.3931 111.728 122.062 126.1154 124.8603 111.2133 123.907 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 14 14 14 12 12 12 25 25 25 26 26 26 28 28 28 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 29 29 30 30 5 5 6 6 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 22 7 7 9 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 7 11 20 13 15 22 12 13 19 11 14 21 14 23 24 1 11 20 1 11 20 9 18 9 18 8 27 8 27 7 27 10 16 7 18 7 18 8 16 8 16 1 7 20 1 7 20 1 7 20 3 14 21 3 14 21 3 14 21 1 15 22 1 15 22 1 15 22 4 23 24 4 23 24 4 23 24 8 10 8 95.5953 -29.1751 -146.2794 14.7364 -107.8546 133.4335 -179.677 67.612 -56.4326 -163.6152 -48.3678 75.979 167.2204 -73.5804 48.2579 68.9822 -171.5946 -47.1869 -112.5202 6.903 131.3107 -2.2508 177.3281 178.9274 -1.4937 -177.3069 6.0285 1.3591 -175.3056 -0.5776 175.9232 -178.8664 -0.4144 -20.1863 160.3483 178.1426 -1.3228 -179.0687 2.6702 1.2838 -176.9773 -86.6974 150.7145 27.1325 31.7002 -90.8879 145.5301 151.3455 28.7573 -94.8247 -148.3724 90.3566 -28.1448 98.9795 -22.2915 -140.7929 -23.2628 -144.5338 96.9648 -111.1525 8.2595 133.5615 5.3608 124.7728 -109.9252 124.3016 -116.2864 9.0156 172.2934 52.9386 -68.1425 53.8759 -65.4789 173.44 -71.8187 168.8265 47.7454 1.2251 179.6946 -179.229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.10879999999986 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106943 0.000000 3.414420 3.493803 0.000000 3.625312 5.258507 2.628430 0.000000 5.782495 7.500354 7.449781 7.883089 0.000000 6.487889 8.055626 7.168946 7.680777 2.163406 0.000000 2.353521 3.591338 3.576306 4.673444 4.139976 4.547862 0.000000 4.320741 5.570463 4.346774 5.276465 3.576480 2.849983 2.290869 0.000000 3.588805 5.110787 5.985881 6.626065 2.791056 4.339552 2.477026 3.667822 0.000000 5.539255 7.164217 6.665054 7.203631 1.238729 1.209983 3.654869 2.512508 3.136216 0.000000 2.404056 1.425641 2.345805 4.220857 6.613918 6.922753 2.503328 4.294388 4.527317 6.119554 0.000000 1.434932 2.354742 3.281948 4.417430 5.352392 5.996036 1.473909 3.707904 3.083689 5.041530 1.552780 0.000000 2.419008 2.446714 1.425585 2.859065 7.372061 7.507373 3.307793 4.780882 5.450595 6.795365 1.552902 2.457912 0.000000 1.455780 3.303371 2.491622 2.352819 6.853828 7.206343 3.197384 4.760490 4.928465 6.417334 2.477272 2.384493 1.552662 0.000000 2.403649 4.685810 2.766042 1.445517 6.610220 6.667899 3.524946 4.386849 5.250619 6.051028 3.593791 3.328527 2.599849 1.534309 0.000000 3.204368 4.752271 4.932611 5.703202 2.792261 3.631239 1.410352 2.326174 1.378467 2.548273 3.841988 2.570906 4.663211 4.293460 4.420567 0.000000 3.312596 4.336829 3.143525 4.380927 4.437290 4.118192 1.452120 1.321745 3.626744 3.573407 3.007604 2.622595 3.484454 3.629730 3.518760 2.287471 0.000000 4.276581 5.794677 5.276425 6.004894 2.256302 2.307536 2.256563 1.411797 2.527807 1.436917 4.698191 3.691392 5.375455 5.097563 4.860998 1.423467 2.194990 0.000000 3.321527 2.094872 2.354955 4.676133 6.583263 6.627842 2.628840 3.941865 4.813765 5.951605 1.112174 2.254874 2.220471 3.345232 4.178009 3.950739 2.714399 4.547811 0.000000 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-772.0067 -236.2218 -44.6570 0.2539 -65.2203 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 0 248.10879999999986 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010516 0.000000 3.449997 3.666442 0.000000 3.726393 5.295034 2.668501 0.000000 5.649371 7.518344 7.266793 7.781378 0.000000 6.593208 8.172044 7.091932 7.865353 2.298828 0.000000 2.429105 3.664918 3.422571 4.713619 4.139590 4.575108 0.000000 4.552953 5.659901 4.333215 5.662917 3.652363 2.884959 2.285068 0.000000 3.187005 5.117984 5.652037 6.184370 2.748356 4.381006 2.447576 3.661085 0.000000 5.501851 7.185632 6.482092 7.217640 1.327131 1.286161 3.606948 2.502344 3.099766 0.000000 2.398065 1.463188 2.421876 4.291542 6.628559 7.024454 2.533998 4.377739 4.473541 6.125834 0.000000 1.473738 2.373008 3.226519 4.472346 5.272719 6.004318 1.470679 3.721090 2.954430 4.957133 1.539955 0.000000 2.455445 2.510354 1.459620 2.877752 7.259856 7.530957 3.251244 4.861492 5.180493 6.703961 1.553935 2.445936 0.000000 1.491621 3.236415 2.538968 2.412330 6.727500 7.325893 3.227976 5.024047 4.519803 6.384668 2.472456 2.409470 1.567618 0.000000 2.459312 4.675378 2.781075 1.484406 6.490870 6.867501 3.586356 4.813136 4.756072 6.069960 3.647913 3.367338 2.597440 1.539068 0.000000 3.103908 4.794983 4.709531 5.580530 2.791717 3.669792 1.397931 2.328503 1.363893 2.507390 3.844203 2.506717 4.530657 4.168810 4.289423 0.000000 3.584542 4.410877 3.154333 4.794141 4.479335 4.158738 1.428192 1.331752 3.590589 3.548850 3.076841 2.641614 3.583718 3.933997 3.985505 2.269476 0.000000 4.321181 5.847372 5.122158 6.087654 2.328787 2.357013 2.232731 1.401819 2.527165 1.421053 4.729343 3.647619 5.322852 5.135813 4.964342 1.419968 2.174789 0.000000 3.348580 2.135384 2.428603 4.795190 6.716443 6.799818 2.679774 4.029512 4.895587 6.044296 1.105578 2.227360 2.190699 3.371232 4.302853 4.033654 2.744529 4.639014 0.000000 2.067119 2.390333 4.260429 5.493220 5.274047 6.293871 2.106081 4.297206 2.783627 5.162073 2.186430 1.103553 3.355028 3.269480 4.332646 2.720145 3.377106 3.985383 2.808842 0.000000 3.232363 2.590955 2.117760 3.240271 8.334673 8.632658 4.306276 5.931127 6.149669 7.803476 2.203994 3.335091 1.108282 2.207719 3.306060 5.586096 4.634655 6.417747 2.792131 4.075465 0.000000 2.085973 3.492701 3.357886 2.759533 7.579965 8.338406 4.221318 6.110563 5.224741 7.351016 3.154075 3.202134 2.219037 1.102412 2.184482 5.081870 5.018227 6.144094 4.147172 3.847269 2.351442 0.000000 2.652468 4.887033 2.709443 2.138306 5.645596 5.821312 2.946569 3.803765 4.240988 5.100816 3.648262 3.186977 2.894967 2.183258 1.106315 3.559840 3.130232 4.014175 4.094409 4.199377 3.824264 3.093280 0.000000 2.771516 5.364686 3.881911 2.141392 6.535192 7.149605 4.199060 5.450318 4.815573 6.302148 4.490512 3.963654 3.543786 2.177794 1.104928 4.618038 4.773978 5.360842 5.248197 4.782195 4.158009 2.447774 1.809312 0.000000 3.849155 0.990091 3.789872 5.564279 8.406588 8.912476 4.451134 6.278806 6.076595 7.992183 2.020336 3.257270 2.759263 3.775074 5.189987 5.665319 4.990410 6.622913 2.389168 3.360354 2.493443 3.933516 5.460371 5.951870 0.000000 3.789206 4.449424 1.003505 1.848241 7.635945 7.426574 4.050470 4.822309 6.103678 6.863054 3.275053 3.901524 1.997040 2.616733 2.409726 5.211820 3.782201 5.578051 3.418107 4.971896 2.466571 3.313700 2.487917 3.472152 4.565978 0.000000 3.910946 4.247196 2.433072 4.490412 5.552631 5.039156 2.205912 2.158269 4.572163 4.567501 2.854547 2.983936 3.170016 3.896514 3.995978 3.301287 1.086067 3.233606 2.287936 3.833037 4.118146 4.959243 3.256641 4.948170 4.631507 3.139304 0.000000 4.482696 6.263431 3.472280 0.987941 8.020960 8.005081 5.349643 6.033152 6.668042 7.451398 5.216456 5.278156 3.844368 3.285052 2.052594 6.070795 5.334842 6.443840 5.671397 6.302463 4.216603 3.587696 2.511692 2.365463 6.549237 2.571240 5.078287 0.000000 2.609343 4.707501 5.575841 5.903472 3.691884 5.356366 2.731511 4.392405 1.019124 4.082938 4.248434 2.721551 4.872440 4.036631 4.443629 2.086240 4.063645 3.410127 4.878843 2.456386 5.744955 4.573864 4.162764 4.396504 5.689651 5.988206 4.922141 6.437424 0.000000 4.160062 6.124782 6.558591 6.976269 2.015162 4.025772 3.316688 4.036604 1.027531 2.764611 5.480625 3.972940 6.170234 5.461848 5.543213 2.012552 4.266903 2.703743 5.842013 3.764730 7.156572 6.152600 4.961201 5.498946 7.083709 6.968976 5.312321 7.367980 1.789116 0.000000 0.7366883 0.2482801 0.2322838 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7887 LenP2D= 26232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.73D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -980.711794621726 -980.839435039787 -0.127640418061 -981.010170562769 -0.170735522981 -980.087651303586 0.922519259183 -980.972077954298 -0.884426650712 -981.089278305246 -0.117200350948 -981.092104265637 -0.002825960391 -981.092619693788 -0.000515428151 -981.092653231216 -0.000033537428 -981.092670141109 -0.000016909893 -981.092598603437 0.000071537671 -981.092597809571 0.000000793867 -981.092598801374 -0.000000991803 -981.092599092399 -0.000000291026 -981.092599285673 -0.000000193274 -981.092599288731 -0.000000003058 -981.092599289158 -0.000000000427 -981.092599289235 -0.000000000077 -981.092599289213 0.000000000022 -981.092599289 19 9.777667089232e+02 -5.196292109662e+03 1.789314448810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27156558e+00 1.06016857e+00 4.29614514e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000430781 0.012346302 0.020029130 0.004872124 0.027568275 -0.002096178 0.002238897 -0.027377755 -0.018788270 0.019822851 -0.012443607 -0.007539777 -0.042982473 0.058648962 0.068293685 -0.040175529 -0.086486812 -0.043903846 -0.017230070 -0.008400378 -0.007110814 -0.011273490 -0.005415255 0.004067167 -0.001639640 -0.007026729 0.005414167 0.075304361 0.029472241 -0.019195027 -0.001573782 0.003384213 0.007100435 -0.014864175 -0.004492012 -0.002776404 0.000793938 -0.001586191 -0.003332529 0.006523321 0.003519598 0.014044023 -0.002553118 0.001300837 0.000599726 -0.003545991 -0.000137877 -0.005015205 0.000151105 0.017508134 0.007623023 0.024195222 0.001552644 -0.012352751 0.001412298 -0.004625067 0.006919780 -0.000400957 -0.008428045 -0.011175362 -0.004331425 0.004960315 0.003935202 0.000581495 -0.007969064 -0.005434531 -0.002969247 0.005197781 0.001362376 -0.002699704 0.004515072 0.001685318 0.003002020 0.001677161 -0.001805337 -0.004552497 0.005361542 0.003207581 -0.000617945 -0.000891708 0.000089281 0.002974886 -0.006676766 0.001067032 0.008206524 0.007658017 0.002591394 0.001761781 -0.002713829 -0.007503291 0.086486812 0.019481025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -981.122195455323 -981.122340074415 -0.000144619092 -981.122337603214 0.000002471201 -981.122340518690 -0.000002915475 -981.122279566528 0.000060952161 -981.122274298730 0.000005267798 -981.122280260572 -0.000005961841 -981.122280177249 0.000000083322 -981.122280373812 -0.000000196562 -981.122280379546 -0.000000005734 -981.122280379790 -0.000000000244 -981.122280379889 -0.000000000099 -981.122280379901 -0.000000000012 -981.122280380 13 9.770143657587e+02 -5.179167000680e+03 1.781159079650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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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 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 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 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1.05762 1.24555 1.09672 0.26653 0.39962 0.33647 1.13235 0.85943 0.94512 0.92485 1.18348 1.04056 1.21447 0.38721 0.34216 0.41103 1.13230 0.85950 0.93931 0.92086 1.26874 0.98258 1.19969 0.47896 0.22962 0.45794 1.13231 0.85959 0.93734 0.91670 1.15774 1.05103 1.23654 0.42486 0.29653 0.48603 1.13273 0.85893 0.98034 0.94367 1.24575 1.11084 0.93732 0.44308 0.37498 0.27765 1.13277 0.85881 0.99236 0.93240 1.17356 0.95157 1.15914 0.36462 0.26751 0.36658 1.15922 0.83094 0.82976 0.71049 1.00468 1.05474 1.02811 0.15340 0.22123 0.20059 1.15985 0.83023 0.89562 0.75776 0.92767 1.01378 0.95899 0.01389 0.27325 0.17907 1.15906 0.83132 0.82137 0.74593 1.03920 1.10396 1.01110 0.24871 0.39797 0.26625 1.15962 0.83054 0.89096 0.63184 0.99390 0.96483 0.96403 0.19352 0.15196 0.14471 1.17442 0.81399 0.74315 0.60132 0.86117 0.74450 0.95034 0.05472 0.00698 0.21803 1.17448 0.81398 0.75210 0.59463 0.83656 0.90479 0.78853 0.05686 0.16173 0.06285 1.17446 0.81402 0.74378 0.57046 0.93366 0.77593 0.83508 0.21696 0.04005 0.06644 1.17450 0.81394 0.75137 0.53915 0.78898 0.85035 0.89701 0.05952 0.06181 0.09537 1.17444 0.81418 0.74899 0.62549 0.81051 0.82962 0.93769 0.12991 0.09456 0.22523 1.17433 0.81420 0.77303 0.20408 0.84792 0.87249 0.84987 0.03148 0.06540 0.03894 1.17441 0.81428 0.77969 0.43954 0.91533 0.79731 0.85797 0.11366 0.16137 0.14304 1.17412 0.81427 0.75239 0.31249 0.84227 0.90281 0.88781 0.00860 0.20121 0.12075 0.51169 0.22329 0.50952 0.18160 0.51491 0.24069 0.51680 0.22707 0.51102 0.23853 0.51488 0.24909 0.48537 0.16166 0.46038 0.14995 0.50457 0.18655 0.48086 0.13902 0.48649 0.15929 0.46557 0.16250 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 O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.257606 -0.440650 -0.469506 -0.498655 -0.305288 -0.199325 -0.193164 -0.010121 -0.624860 0.074111 -0.168617 -0.146501 -0.170855 -0.032001 -0.390612 0.328261 -0.196593 -0.016712 0.265017 0.308875 0.244399 0.256128 0.250442 0.236036 0.352973 0.389671 0.308876 0.380121 0.354225 0.371928 0.00000 3.96745541e+00 1.01280828e+00 7.06352479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0843 2.5743 1.7954 10.5614 -121.8050 -103.2685 -100.0929 -17.6267 -0.8085 -10.2786 -13.4162 5.1203 8.2959 -17.6267 -0.8085 -10.2786 119.9917 -32.8057 26.0707 36.2993 47.4815 -6.9901 4.3028 17.5701 17.6105 -30.9253 -4494.9477 -1120.3042 -758.3760 -436.8624 217.5886 -427.6073 -20.3951 138.2849 11.1266 -807.1410 -794.8014 -272.7802 -95.7683 13.5505 -93.0258 0 -981.1222804 9.0E-9 5.67E-5 -9.9746375,3.8068114,6.1678261,-13.1050246,-0.6011291,-7.641924 C01 [X(C8H12N4O6)] 3.9674554 1.0128083 0.7063525 @ -0.000050721 0.000036324 0.000177517 0.000125953 -0.000012598 0.000118194 -0.000014957 -0.000041855 0.000031128 -0.000002119 0.000034684 -0.000068134 -0.000139115 -0.000066484 0.000051208 -0.000034636 0.000009243 0.000049815 0.000051443 -0.000140571 -0.000060027 0.000100628 0.000029890 -0.000095131 0.000050461 -0.000002206 0.000098719 0.000091311 0.000068012 -0.000097798 -0.000014287 0.000032368 -0.000065905 0.000009406 0.000024572 -0.000034797 0.000031513 -0.000078697 0.000026953 0.000047183 0.000011428 -0.000092936 -0.000041565 -0.000030190 0.000030920 0.000040631 0.000098010 -0.000008947 -0.000013149 0.000072615 -0.000018673 -0.000096280 -0.000025796 0.000099614 0.000040951 -0.000043137 0.000007721 0.000011075 -0.000055345 -0.000018847 -0.000041930 0.000037496 -0.000015099 -0.000038974 0.000014992 0.000003791 -0.000009229 0.000016169 -0.000004774 -0.000002436 -0.000019621 0.000003913 -0.000080346 0.000004745 -0.000049715 -0.000004235 0.000006521 -0.000018698 -0.000011537 -0.000032559 0.000038209 -0.000029398 0.000031374 0.000010892 0.000053014 0.000034731 -0.000041742 -0.000028653 -0.000014115 -0.000057369 248.10879999999986 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000275460 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.10879999999986 0 1 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26578.inp" -scrdir="/scratch/" chk=000275460-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 000275460 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000496 0.000125 0.106091 0.031063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.030002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.8712865065 204 480 204 68 68 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 30 30 30 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 0 248.10879999999986 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010516 0.000000 3.449996 3.666442 0.000000 3.726392 5.295034 2.668500 0.000000 5.649372 7.518344 7.266793 7.781378 0.000000 6.593209 8.172044 7.091932 7.865353 2.298828 0.000000 2.429105 3.664918 3.422572 4.713619 4.139590 4.575109 0.000000 4.552954 5.659900 4.333214 5.662917 3.652363 2.884959 2.285068 0.000000 3.187006 5.117984 5.652037 6.184370 2.748356 4.381006 2.447575 3.661085 0.000000 5.501852 7.185632 6.482092 7.217639 1.327131 1.286161 3.606948 2.502344 3.099766 0.000000 2.398065 1.463188 2.421876 4.291542 6.628559 7.024454 2.533998 4.377739 4.473541 6.125834 0.000000 1.473739 2.373008 3.226519 4.472346 5.272719 6.004318 1.470679 3.721090 2.954430 4.957133 1.539955 0.000000 2.455445 2.510354 1.459620 2.877752 7.259856 7.530957 3.251244 4.861492 5.180493 6.703961 1.553935 2.445936 0.000000 1.491620 3.236415 2.538968 2.412330 6.727500 7.325893 3.227976 5.024047 4.519804 6.384668 2.472456 2.409470 1.567618 0.000000 2.459311 4.675378 2.781075 1.484407 6.490870 6.867501 3.586357 4.813136 4.756072 6.069960 3.647912 3.367338 2.597439 1.539068 0.000000 3.103909 4.794983 4.709531 5.580530 2.791717 3.669792 1.397931 2.328503 1.363893 2.507390 3.844203 2.506718 4.530657 4.168811 4.289423 0.000000 3.584543 4.410877 3.154333 4.794141 4.479335 4.158738 1.428192 1.331752 3.590589 3.548850 3.076842 2.641614 3.583718 3.933997 3.985505 2.269476 0.000000 4.321181 5.847372 5.122158 6.087654 2.328787 2.357013 2.232731 1.401820 2.527165 1.421053 4.729343 3.647620 5.322852 5.135813 4.964342 1.419968 2.174789 0.000000 3.348579 2.135384 2.428604 4.795190 6.716443 6.799818 2.679774 4.029512 4.895586 6.044296 1.105578 2.227359 2.190699 3.371232 4.302853 4.033654 2.744530 4.639015 0.000000 2.067118 2.390333 4.260429 5.493219 5.274047 6.293871 2.106081 4.297206 2.783627 5.162073 2.186430 1.103553 3.355027 3.269480 4.332645 2.720145 3.377106 3.985383 2.808842 0.000000 3.232362 2.590954 2.117760 3.240271 8.334673 8.632657 4.306275 5.931127 6.149669 7.803476 2.203994 3.335091 1.108281 2.207719 3.306060 5.586095 4.634655 6.417747 2.792130 4.075465 0.000000 2.085973 3.492700 3.357887 2.759533 7.579965 8.338406 4.221319 6.110564 5.224741 7.351016 3.154075 3.202135 2.219037 1.102412 2.184483 5.081871 5.018228 6.144095 4.147172 3.847268 2.351443 0.000000 2.652468 4.887033 2.709444 2.138306 5.645596 5.821312 2.946569 3.803765 4.240988 5.100816 3.648263 3.186978 2.894967 2.183258 1.106315 3.559840 3.130232 4.014175 4.094409 4.199376 3.824263 3.093281 0.000000 2.771516 5.364686 3.881912 2.141392 6.535192 7.149605 4.199061 5.450319 4.815573 6.302148 4.490512 3.963655 3.543786 2.177795 1.104928 4.618039 4.773979 5.360842 5.248197 4.782195 4.158009 2.447774 1.809312 0.000000 3.849154 0.990091 3.789872 5.564279 8.406588 8.912476 4.451134 6.278806 6.076595 7.992183 2.020336 3.257270 2.759263 3.775073 5.189986 5.665319 4.990411 6.622913 2.389168 3.360354 2.493442 3.933515 5.460371 5.951870 0.000000 3.789205 4.449423 1.003505 1.848240 7.635945 7.426574 4.050470 4.822309 6.103678 6.863054 3.275053 3.901524 1.997040 2.616733 2.409726 5.211820 3.782201 5.578051 3.418107 4.971895 2.466570 3.313700 2.487917 3.472152 4.565977 0.000000 3.910947 4.247195 2.433072 4.490412 5.552632 5.039157 2.205912 2.158269 4.572163 4.567501 2.854547 2.983936 3.170016 3.896514 3.995978 3.301287 1.086067 3.233606 2.287936 3.833036 4.118146 4.959243 3.256642 4.948171 4.631507 3.139304 0.000000 4.482696 6.263431 3.472280 0.987942 8.020960 8.005081 5.349644 6.033152 6.668043 7.451398 5.216456 5.278156 3.844368 3.285052 2.052594 6.070795 5.334843 6.443840 5.671398 6.302462 4.216603 3.587697 2.511692 2.365462 6.549237 2.571240 5.078288 0.000000 2.609344 4.707501 5.575841 5.903471 3.691884 5.356366 2.731511 4.392405 1.019125 4.082938 4.248434 2.721552 4.872440 4.036630 4.443628 2.086240 4.063645 3.410128 4.878843 2.456386 5.744954 4.573864 4.162763 4.396504 5.689651 5.988205 4.922142 6.437423 0.000000 4.160063 6.124782 6.558591 6.976269 2.015162 4.025772 3.316687 4.036604 1.027531 2.764611 5.480625 3.972939 6.170234 5.461847 5.543213 2.012552 4.266902 2.703743 5.842013 3.764730 7.156571 6.152600 4.961201 5.498946 7.083709 6.968976 5.312321 7.367980 1.789116 0.000000 C8H12N4O6 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 0 248.10879999999986 AuxInfo=1/0/N:15,17,14,13,11,16,18,12,9,8,7,10,4,3,2,5,6,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:30OOOOO1O1NN2NNCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5s6;s2;s1s7s11;s3s11;s1s13;s4s14;s7s9;s7s8;s8s10s16;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7366884 0.2482801 0.2322838 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= 8778 NPrTT= 45564 LenC2= 7887 LenP2D= 26232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.73D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -980.732403417979 -980.853365723325 -0.120962305346 -980.957333809808 -0.103968086483 -976.797895702160 4.159438107648 -980.396845480153 -3.598949777993 -981.051123499371 -0.654278019219 -981.049880092868 0.001243406503 -981.112809686059 -0.062929593191 -981.117611314316 -0.004801628257 -981.121925907826 -0.004314593510 -981.122033360545 -0.000107452720 -981.122038912504 -0.000005551959 -981.122224878430 -0.000185965925 -981.122224807454 0.000000070976 -981.122225060136 -0.000000252682 -981.122225095684 -0.000000035548 -981.122225330987 -0.000000235304 -981.122225338381 -0.000000007394 -981.122225339041 -0.000000000660 -981.122225339062 -0.000000000021 -981.122225339083 -0.000000000020 -981.122225339 21 9.770146408474e+02 -5.179167683821e+03 1.781159531128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.68D+02 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 1.92D+02 3.97D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 1.37D+00 1.03D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 1.42D-03 3.91D-03. 77 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 2.56D-07 5.27D-05. 10 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 3.18D-11 1.34D-06. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 6.68D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.906 15.744 115.348 3.563 -16.113 118.920 341.566 60.251 223.175 -3.168 -84.827 264.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944S 2018-04-25T23:37:38.000+02:00 -18.81424 -18.80686 -18.79960 -18.77903 -18.77229 -18.76830 -14.18629 -14.08381 -14.04215 -14.01310 -10.02918 -10.01556 -9.99807 -9.98930 -9.98923 -9.98450 -9.97233 -9.97081 -1.07667 -1.00212 -0.97778 -0.96974 -0.95906 -0.94775 -0.91954 -0.87287 -0.83859 -0.73529 -0.73321 -0.73158 -0.66767 -0.63823 -0.60640 -0.56889 -0.55602 -0.54757 -0.54085 -0.50484 -0.49779 -0.48868 -0.47170 -0.46372 -0.46251 -0.45476 -0.45097 -0.44048 -0.43785 -0.42215 -0.40286 -0.40220 -0.39219 -0.38626 -0.36714 -0.34827 -0.33418 -0.32474 -0.31398 -0.30221 -0.27611 -0.27072 -0.25731 -0.25566 -0.24599 -0.23816 -0.23768 -0.23324 -0.21377 -0.19933 -0.10446 -0.04305 -0.02086 0.00007 0.02367 0.03873 0.04295 0.05622 0.06413 0.07553 0.08209 0.08563 0.08864 0.09932 0.10583 0.11353 0.11937 0.12424 0.12951 0.13416 0.14438 0.15425 0.16847 0.16930 0.18079 0.19490 0.19778 0.21374 0.22031 0.23427 0.24823 0.25066 0.25911 0.27088 0.28199 0.29626 0.30497 0.30803 0.32270 0.32727 0.33457 0.34119 0.34545 0.36157 0.36620 0.37810 0.38360 0.39341 0.39606 0.41702 0.41793 0.42390 0.43159 0.44792 0.46916 0.48175 0.49676 0.50506 0.51780 0.53711 0.55314 0.56135 0.56860 0.59277 0.61049 0.61244 0.62935 0.63828 0.64483 0.66782 0.69286 0.69917 0.70733 0.73071 0.74701 0.76276 0.76936 0.78145 0.80925 0.81883 0.82816 0.84229 0.85004 0.85909 0.87288 0.89196 0.91326 0.91589 0.92195 0.95512 0.97065 0.98146 0.99920 1.00608 1.03158 1.03835 1.05974 1.06773 1.08133 1.10240 1.11248 1.12313 1.15894 1.21379 1.26030 1.28577 1.29483 1.34559 1.37567 1.41578 1.46939 1.53678 1.56991 1.63142 1.67376 1.75303 1.76309 1.82461 22.34326 22.39381 22.45158 22.48778 22.54570 22.58337 22.61010 22.63844 31.35993 31.44521 31.48170 31.54357 41.42437 41.47709 41.48535 41.52018 41.53911 41.57232 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 O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.257730 -0.440630 -0.469485 -0.498662 -0.305326 -0.199324 -0.193569 -0.010057 -0.625028 0.074125 -0.168889 -0.145862 -0.170872 -0.032035 -0.390578 0.328637 -0.196311 -0.016920 0.265034 0.308809 0.244394 0.256111 0.250393 0.236043 0.352977 0.389655 0.308786 0.380122 0.354241 0.371953 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 O O O O O O N N N N C C C C C C C C -0.257730 -0.087653 -0.079830 -0.118540 -0.305326 -0.199324 -0.193569 -0.010057 0.101166 0.074125 0.096145 0.162947 0.073522 0.224076 0.095858 0.328637 0.112475 -0.016920 0.00000 -3.99146516e+00 -1.85800776e-01 1.14127852e+00 1.81905604e+02 1.57442399e+01 1.15347762e+02 3.56305542e+00 -1.61129142e+01 1.18919736e+02 -8.2320 -6.0992 -0.0007 -0.0004 -0.0001 7.4054 21.8421 33.0094 66.2244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2587 32.6581 66.2173 90.1614 108.0062 116.4744 158.3559 186.8983 203.0715 233.3869 238.7903 272.6517 279.4468 289.9840 310.7576 330.0370 347.8004 373.0032 397.2466 419.7523 436.3097 464.4156 479.1962 550.5937 587.9818 621.2916 649.7645 688.0493 698.0421 713.6029 723.8533 727.7167 743.1599 767.6110 774.6365 796.1970 805.9790 867.7689 919.9848 938.4704 954.7144 970.6883 986.0068 1010.6604 1030.0901 1077.9591 1090.2473 1120.8040 1134.0209 1159.8978 1173.9948 1180.0729 1199.5975 1212.0878 1226.9531 1269.0950 1273.3091 1282.0847 1300.5789 1303.1804 1312.8390 1335.9430 1343.6017 1372.1588 1380.1410 1403.8799 1421.0409 1430.7652 1471.7047 1481.3567 1545.7305 1637.1021 2987.5362 3000.4447 3033.2520 3056.7188 3060.8798 3078.9330 3255.2322 3341.3112 3420.7538 3575.5740 3604.5133 3625.9611 6.3010 5.6992 7.0744 5.9219 8.5990 6.9839 3.8916 6.0281 6.1608 5.9694 5.0360 2.5551 3.2942 2.4336 2.9714 1.4285 3.3152 3.4064 5.1043 5.2250 6.0977 1.3322 5.9318 5.1600 5.2160 5.9260 5.1873 7.0403 1.5822 1.4143 3.3212 2.1609 5.2998 4.8273 1.6049 6.2326 3.5087 4.6479 3.5651 2.9410 7.3070 2.9576 2.3930 4.9143 3.0564 2.5021 2.3230 4.4223 1.8961 3.5717 1.3825 1.2042 1.4695 2.2145 1.2481 1.4256 1.1984 2.0508 1.3316 1.8974 1.9340 1.4057 1.4049 1.3620 7.7452 1.5549 1.4641 5.9745 1.0826 4.6842 1.2685 5.1593 1.0860 1.0564 1.0863 1.0925 1.0895 1.1026 1.0997 1.0659 1.0512 1.0665 1.0671 1.0980 0.0017 0.0036 0.0183 0.0284 0.0591 0.0558 0.0575 0.1241 0.1497 0.1916 0.1692 0.1119 0.1516 0.1206 0.1691 0.0917 0.2363 0.2792 0.4746 0.5424 0.6839 0.1693 0.8025 0.9216 1.0625 1.3477 1.2903 1.9637 0.4542 0.4243 1.0253 0.6742 1.7245 1.6759 0.5674 2.3279 1.3429 2.0621 1.7778 1.5261 3.9241 1.6419 1.3708 2.9575 1.9108 1.7130 1.6269 3.2731 1.4366 2.8312 1.1226 0.9880 1.2459 1.9169 1.1070 1.3528 1.1447 1.9861 1.3271 1.8985 1.9639 1.4782 1.4943 1.5109 8.6922 1.8056 1.7420 7.2059 1.3816 6.0563 1.7857 8.1469 5.7108 5.6036 5.8888 6.0143 6.0144 6.1587 6.8658 7.0114 7.2472 8.0336 8.1683 8.5058 1.2711 5.6600 4.8771 0.8575 2.1375 3.7221 5.1474 7.7980 15.5581 12.9726 7.4873 66.5812 9.8194 36.6000 54.2718 106.4187 41.1944 11.4602 6.4424 3.2899 8.1356 123.0838 32.2104 5.0952 3.0771 6.6835 8.4364 7.7075 89.0063 100.1864 84.1063 108.9683 7.4774 49.7431 31.4105 63.5535 45.1373 31.6095 64.2161 25.8934 55.2984 46.8102 22.1591 153.7403 40.4905 1.9265 9.9073 133.4891 2.4334 51.3095 48.3464 27.0853 42.7815 101.1048 25.4757 4.4671 20.4068 11.5738 1.4784 8.8456 36.5607 3.3193 28.7068 28.6583 215.3915 6.3005 39.0680 52.9983 5.6473 205.4543 30.4307 299.5124 50.9770 24.1044 18.6379 6.7193 10.6766 50.2911 16.3998 191.4535 64.1995 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