Gaussian 09 GINC-KIMIK2072 CBGUSER 000292312 EM64L-G09RevD.01 10-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 348.22769999999974 0 1 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20886.inp" -scrdir="/scratch/" chk=000292312.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 000292312 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 7 7 8 8 9 11 28 9 13 17 22 10 15 16 12 14 17 29 18 21 19 30 23 31 24 32 20 22 33 20 34 35 26 36 27 25 37 25 38 39 27 40 41 1.2196 1.2209 1.2203 1.2209 1.4102 1.4244 1.0259 1.3068 1.4195 1.4869 1.4846 1.4984 1.4017 1.4009 1.4112 1.4107 1.3977 1.0942 1.4057 1.4145 1.3943 1.0969 1.3971 1.0907 1.3978 1.0904 1.3986 1.4 1.0944 1.3988 1.0924 1.0936 1.3934 1.0923 1.3994 1.3995 1.0906 1.3989 1.0901 1.0907 1.3996 1.0915 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 9 11 9 1 1 2 3 3 4 5 5 6 9 9 15 5 5 12 11 11 17 6 6 18 11 11 19 10 10 23 10 10 24 7 7 12 13 13 22 14 14 20 17 17 19 13 13 26 8 8 18 15 15 25 16 16 25 23 23 24 21 21 27 22 22 26 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 28 28 13 2 17 17 4 22 22 6 10 10 15 16 16 12 14 14 17 29 29 18 21 21 19 30 30 23 31 31 24 32 32 12 20 20 22 33 33 20 34 34 19 35 35 26 36 36 18 27 27 25 37 37 25 38 38 24 39 39 27 40 40 26 41 41 128.2397 115.5888 115.939 124.626 124.7769 117.639 117.5841 124.6502 117.6358 117.7138 120.9227 111.8283 127.2348 119.9171 119.47 120.6027 116.1793 124.1129 119.689 118.8354 121.8038 119.3607 123.3116 116.5325 119.9346 119.9441 120.6517 119.4042 119.5261 120.313 120.1591 119.5108 120.2641 120.2244 118.6394 119.3076 122.053 118.6843 121.3393 119.9755 121.099 119.4411 119.4598 118.3793 120.3793 121.2413 120.0303 119.3252 120.6435 118.782 119.2795 121.9383 120.0842 119.8973 120.0173 120.1025 119.8804 120.0166 120.1728 119.8783 119.9485 120.6708 119.8382 119.4908 118.741 120.2043 121.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 11 11 28 28 9 9 28 28 13 13 9 9 1 1 2 2 3 3 4 4 5 5 6 6 9 9 16 16 9 9 15 15 5 5 14 14 5 5 12 12 11 11 29 29 6 6 21 21 6 6 18 18 11 11 30 30 10 10 31 31 10 10 32 32 7 7 12 12 13 13 33 33 14 14 34 34 13 13 36 36 8 8 18 18 15 15 37 37 16 16 38 38 21 21 40 40 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 9 9 9 9 11 11 11 11 9 9 13 13 17 17 17 17 22 22 22 22 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 27 27 27 27 6 10 6 10 12 14 12 14 5 10 18 21 12 20 12 20 18 27 18 27 15 16 15 16 23 31 23 31 24 32 24 32 17 29 17 29 19 30 19 30 7 20 7 20 22 33 22 33 26 36 26 36 20 34 20 34 25 37 25 37 25 38 25 38 19 35 19 35 8 27 8 27 17 35 17 35 27 40 27 40 26 41 26 41 24 39 24 39 23 39 23 39 22 41 22 41 -1.6355 179.6439 172.5497 -6.1709 168.0785 -13.5104 -6.0895 172.3216 177.5783 -3.9134 -48.0076 137.4132 -179.5056 0.3945 0.4969 -179.6029 179.5943 -0.2715 -0.2494 179.8849 -76.3778 104.774 105.0007 -73.8474 -178.5137 1.0033 0.3212 179.8382 178.7154 -1.0029 -0.1247 -179.8429 178.4575 -1.6544 -0.0282 179.8599 -178.4722 1.6135 -0.1136 179.972 -179.9516 0.1512 0.1575 -179.7397 -174.6322 5.0168 -0.2291 179.4198 175.0713 -4.5738 0.2982 -179.3469 0.1388 -179.9585 -179.9458 -0.0431 -0.2668 179.3368 -179.7844 -0.1809 -0.1266 -179.8761 179.5918 -0.1577 179.9756 -0.0043 -0.1278 179.8923 -179.8444 0.0176 0.5017 -179.6363 -0.0196 179.9601 -179.9222 0.0575 -0.1526 179.9744 179.4878 -0.3853 179.9879 -0.117 0.1265 -179.9783 0.0182 179.7915 -179.5848 0.1884 0.1802 -179.5929 179.9293 0.1562 -0.0576 -179.9518 179.8159 -0.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14586 LenP2D= 45393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.00545 0.00575 0.00864 0.01424 0.01448 0.01530 0.01648 0.01649 0.01686 0.01782 0.01905 0.01944 0.01970 0.02016 0.02032 0.02053 0.02061 0.02063 0.02082 0.02086 0.02091 0.02095 0.02098 0.02103 0.02106 0.02107 0.02110 0.02113 0.02116 0.02121 0.02129 0.02138 0.02161 0.02277 0.04571 0.09311 0.09934 0.15270 0.15794 0.15985 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16008 0.16009 0.16064 0.20226 0.21999 0.22001 0.22013 0.22030 0.22582 0.23436 0.23492 0.23514 0.23523 0.23931 0.24864 0.24919 0.24996 0.24999 0.25000 0.25004 0.25085 0.25318 0.26783 0.29231 0.30963 0.32569 0.33918 0.34020 0.34320 0.34333 0.34355 0.34405 0.34540 0.34549 0.34638 0.34734 0.34739 0.34751 0.34809 0.34876 0.38804 0.40728 0.41029 0.41480 0.41580 0.41720 0.41985 0.42732 0.42845 0.43493 0.44362 0.44596 0.45085 0.45255 0.45563 0.45600 0.45772 0.45806 0.45971 0.46129 0.46343 0.47412 0.55829 0.64581 0.68831 0.95009 0.95146 0.95498 RFO step: Lambda=-6.21140182D-08. 1 2 0.00123009 0.00000064 0.00000030 0.00000001 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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.43769 2.44225 2.44048 2.44092 2.64294 2.67732 1.93277 2.48721 2.66641 2.80811 2.81035 2.84688 2.68431 2.68219 2.68197 2.69190 2.65723 2.06987 2.68756 2.69449 2.66731 2.06136 2.66906 2.07277 2.66476 2.06900 2.66775 2.66132 2.06511 2.66346 2.06881 2.06404 2.66513 2.06861 2.66865 2.67094 2.06944 2.67407 2.06938 2.06968 2.66718 2.06901 2.06415 2.27816 1.99282 2.01140 2.18222 2.16386 2.05911 2.06022 2.16131 2.05993 2.06194 2.10531 1.97152 2.20572 2.10542 2.09496 2.08280 2.03779 2.16207 2.08331 2.07830 2.13205 2.07283 2.14482 2.06259 2.07157 2.09037 2.06971 2.12307 2.09964 2.09479 2.08794 2.09812 2.08857 2.09645 2.06227 2.07953 2.14139 2.07601 2.12295 2.08409 2.12344 2.07469 2.08506 2.04954 2.09331 2.14034 2.11034 2.06422 2.10863 2.06440 2.07189 2.14690 2.09559 2.09085 2.09670 2.09875 2.08936 2.09507 2.09143 2.09562 2.09612 2.10910 2.08631 2.08773 2.05211 2.09290 2.13810 -0.12733 3.05036 2.96821 -0.13728 3.13616 -0.01173 0.04101 -3.10688 2.95620 -0.22668 -0.84758 2.39376 3.14127 0.00099 -0.00011 -3.14038 3.12073 -0.02323 -0.01837 3.12086 -0.82225 2.31598 2.35792 -0.78703 3.14073 -0.04436 0.00247 3.10057 -3.13369 -0.00177 0.00458 3.13651 3.12897 -0.01010 -0.00662 3.13749 -3.12569 0.02437 0.00945 -3.12368 -3.13957 0.00065 -0.00041 3.13981 -3.06057 0.06333 -0.01922 3.10468 3.07568 -0.06345 0.02955 -3.10957 -0.00640 3.13775 3.12646 -0.01258 -0.00704 3.12344 -3.10531 0.02517 -0.00708 3.13552 -3.13896 0.00364 -3.14051 -0.00024 0.00247 -3.14045 3.13795 -0.00118 0.01365 -3.12548 0.00045 -3.13978 3.13947 -0.00076 -0.01938 3.13255 3.11969 -0.01157 -3.12753 0.00177 0.01159 3.14088 0.00456 3.14007 -3.12588 0.00962 0.00249 -3.13301 -3.14012 0.00757 -0.00124 -3.13019 3.13000 0.00105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00002 -0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00023 0.00008 -0.00054 -0.00023 -0.00052 -0.00048 -0.00021 -0.00017 -0.00002 -0.00038 -0.00073 -0.00069 -0.00002 -0.00003 0.00000 -0.00002 0.00012 0.00011 0.00007 0.00005 -0.00038 -0.00029 -0.00005 0.00004 0.00003 -0.00009 -0.00006 -0.00019 0.00003 -0.00015 0.00012 -0.00005 0.00002 -0.00006 -0.00001 -0.00010 0.00000 -0.00001 0.00004 0.00003 -0.00006 -0.00005 0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00009 0.00000 -0.00008 0.00001 -0.00003 0.00013 0.00010 -0.00013 -0.00007 0.00004 0.00011 0.00009 0.00008 0.00007 0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00008 0.00008 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00007 0.00000 0.00002 0.00005 0.00000 -0.00014 -0.00009 0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00006 0.00006 -0.00006 -0.00001 0.00006 0.00002 -0.00006 0.00004 -0.00007 0.00005 0.00003 0.00011 -0.00010 -0.00002 0.00002 -0.00006 0.00005 -0.00004 0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00010 -0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00006 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00029 0.00009 0.00008 0.00046 0.00069 0.00069 0.00032 0.00032 0.00003 -0.00040 -0.00026 -0.00003 -0.00005 0.00000 0.00006 0.00011 -0.00024 -0.00024 -0.00014 -0.00014 0.00010 -0.00013 0.00050 0.00027 -0.00006 -0.00004 0.00017 0.00019 0.00001 0.00021 -0.00022 -0.00001 0.00002 0.00011 0.00002 0.00010 -0.00005 -0.00014 -0.00004 -0.00013 0.00009 0.00004 0.00001 -0.00004 0.00015 0.00010 -0.00008 -0.00014 -0.00009 -0.00017 0.00013 0.00004 0.00002 0.00010 0.00010 0.00018 -0.00007 0.00001 -0.00010 -0.00001 0.00017 0.00011 -0.00003 -0.00009 -0.00012 -0.00013 -0.00007 -0.00008 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00005 -0.00004 -0.00003 -0.00006 -0.00001 0.00002 0.00007 0.00009 0.00003 0.00009 0.00003 0.00003 0.00005 -0.00006 -0.00004 -0.00007 -0.00010 -0.00002 -0.00004 -0.00005 0.00001 -0.00009 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00016 -0.00014 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00004 -0.00007 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00008 0.00005 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00052 0.00017 -0.00046 0.00023 0.00016 0.00021 0.00010 0.00015 0.00001 -0.00078 -0.00099 -0.00072 -0.00006 -0.00004 0.00007 0.00009 -0.00012 -0.00013 -0.00007 -0.00008 -0.00029 -0.00042 0.00045 0.00032 -0.00002 -0.00013 0.00011 0.00000 0.00004 0.00006 -0.00009 -0.00007 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00014 0.00000 -0.00010 0.00002 0.00000 0.00002 0.00000 0.00018 0.00013 -0.00010 -0.00015 -0.00014 -0.00021 0.00012 0.00005 0.00000 0.00001 0.00010 0.00011 -0.00007 -0.00002 0.00004 0.00008 0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00005 0.00009 0.00002 0.00008 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00005 0.00002 -0.00007 0.00000 2.43771 2.44227 2.44050 2.44094 2.64293 2.67734 1.93278 2.48725 2.66644 2.80796 2.81021 2.84687 2.68428 2.68219 2.68194 2.69191 2.65725 2.06986 2.68755 2.69448 2.66728 2.06136 2.66906 2.07276 2.66474 2.06899 2.66775 2.66134 2.06511 2.66345 2.06880 2.06404 2.66511 2.06861 2.66865 2.67092 2.06943 2.67406 2.06937 2.06968 2.66718 2.06901 2.06415 2.27827 1.99278 2.01133 2.18231 2.16383 2.05913 2.06022 2.16127 2.05995 2.06195 2.10532 1.97144 2.20577 2.10537 2.09499 2.08282 2.03775 2.16211 2.08332 2.07828 2.13208 2.07283 2.14487 2.06254 2.07156 2.09038 2.06967 2.12311 2.09963 2.09482 2.08792 2.09811 2.08858 2.09646 2.06228 2.07952 2.14139 2.07600 2.12300 2.08404 2.12343 2.07469 2.08507 2.04955 2.09327 2.14036 2.11035 2.06420 2.10863 2.06440 2.07188 2.14690 2.09558 2.09086 2.09669 2.09875 2.08937 2.09506 2.09144 2.09562 2.09611 2.10910 2.08630 2.08774 2.05211 2.09288 2.13813 -0.12785 3.05053 2.96776 -0.13705 3.13632 -0.01152 0.04112 -3.10673 2.95621 -0.22746 -0.84858 2.39304 3.14120 0.00096 -0.00004 -3.14028 3.12061 -0.02336 -0.01844 3.12078 -0.82254 2.31556 2.35837 -0.78671 3.14070 -0.04449 0.00257 3.10057 -3.13365 -0.00170 0.00449 3.13645 3.12902 -0.01005 -0.00662 3.13750 -3.12574 0.02423 0.00945 -3.12377 -3.13954 0.00065 -0.00039 3.13981 -3.06039 0.06345 -0.01931 3.10453 3.07554 -0.06366 0.02968 -3.10952 -0.00640 3.13776 3.12656 -0.01247 -0.00711 3.12342 -3.10528 0.02526 -0.00704 3.13557 -3.13895 0.00366 -3.14054 -0.00028 0.00247 -3.14047 3.13793 -0.00118 0.01368 -3.12543 0.00045 -3.13977 3.13946 -0.00075 -0.01943 3.13253 3.11971 -0.01152 -3.12744 0.00179 0.01166 3.14089 0.00457 3.14010 -3.12592 0.00960 0.00250 -3.13303 -3.14012 0.00754 -0.00129 -3.13017 3.12993 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.008019 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051681e-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 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 7 7 8 8 9 11 28 9 13 17 22 10 15 16 12 14 17 29 18 21 19 30 23 31 24 32 20 22 33 20 34 35 26 36 27 25 37 25 38 39 27 40 41 1.29 1.2924 1.2914 1.2917 1.3986 1.4168 1.0228 1.3162 1.411 1.486 1.4872 1.5065 1.4205 1.4194 1.4192 1.4245 1.4061 1.0953 1.4222 1.4259 1.4115 1.0908 1.4124 1.0969 1.4101 1.0949 1.4117 1.4083 1.0928 1.4094 1.0948 1.0922 1.4103 1.0947 1.4122 1.4134 1.0951 1.4151 1.0951 1.0952 1.4114 1.0949 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 9 11 9 1 1 2 3 3 4 5 5 6 9 9 15 5 5 12 11 11 17 6 6 18 11 11 19 10 10 23 10 10 24 7 7 12 13 13 22 14 14 20 17 17 19 13 13 26 8 8 18 15 15 25 16 16 25 23 23 24 21 21 27 22 22 26 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 28 28 13 2 17 17 4 22 22 6 10 10 15 16 16 12 14 14 17 29 29 18 21 21 19 30 30 23 31 31 24 32 32 12 20 20 22 33 33 20 34 34 19 35 35 26 36 36 18 27 27 25 37 37 25 38 38 24 39 39 27 40 40 26 41 41 130.5288 114.18 115.2446 125.032 123.9802 117.9781 118.0417 123.8338 118.0254 118.1406 120.6253 112.9597 126.3783 120.6318 120.0321 119.3358 116.7566 123.8776 119.3648 119.0776 122.1577 118.7646 122.8893 118.1779 118.6921 119.7693 118.5857 121.6432 120.3006 120.0224 119.6304 120.2135 119.6664 120.1178 118.1594 119.1482 122.6924 118.9464 121.6363 119.4095 121.6641 118.8707 119.465 117.4298 119.9378 122.6323 120.9133 118.271 120.8156 118.2812 118.7105 123.0082 120.0683 119.7967 120.1319 120.2495 119.7117 120.0387 119.8303 120.07 120.0987 120.8427 119.5367 119.6179 117.5774 119.9143 122.5044 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 11 11 28 28 9 9 28 28 13 13 9 9 1 1 2 2 3 3 4 4 5 5 6 6 9 9 16 16 9 9 15 15 5 5 14 14 5 5 12 12 11 11 29 29 6 6 21 21 6 6 18 18 11 11 30 30 10 10 31 31 10 10 32 32 7 7 12 12 13 13 33 33 14 14 34 34 13 13 36 36 8 8 18 18 15 15 37 37 16 16 38 38 21 21 40 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 9 9 9 9 11 11 11 11 9 9 13 13 17 17 17 17 22 22 22 22 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 27 27 27 6 10 6 10 12 14 12 14 5 10 18 21 12 20 12 20 18 27 18 27 15 16 15 16 23 31 23 31 24 32 24 32 17 29 17 29 19 30 19 30 7 20 7 20 22 33 22 33 26 36 26 36 20 34 20 34 25 37 25 37 25 38 25 38 19 35 19 35 8 27 8 27 17 35 17 35 27 40 27 40 26 41 26 41 24 39 24 39 23 39 23 39 22 41 22 -7.2954 174.7729 170.0661 -7.8656 179.6888 -0.6722 2.3499 -178.011 169.3779 -12.9878 -48.5629 137.1523 179.9813 0.057 -0.006 -179.9303 178.8045 -1.3307 -1.0526 178.8122 -47.1117 132.696 135.099 -45.0933 179.9503 -2.5417 0.1413 177.6493 -179.5475 -0.1012 0.2627 179.709 179.2768 -0.5786 -0.3793 179.7652 -179.0888 1.3962 0.5414 -178.9736 -179.8839 0.0375 -0.0235 179.8979 -175.358 3.6283 -1.1011 177.8852 176.2232 -3.6356 1.6934 -178.1654 -0.3669 179.7797 179.1329 -0.7206 -0.4036 178.9601 -177.9214 1.4423 -0.4056 179.6523 -179.8494 0.2085 -179.938 -0.0138 0.1413 -179.9345 179.7912 -0.0673 0.782 -179.0766 0.0258 -179.8962 179.8784 -0.0436 -1.1102 179.4821 178.745 -0.6627 -179.1941 0.1013 0.6639 179.9593 0.2615 179.9127 -179.1 0.5511 0.1427 -179.5084 -179.9154 0.4336 -0.0712 -179.3469 179.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162531 0.000000 13.495646 12.881375 0.000000 12.209978 11.431055 2.161920 0.000000 5.961616 4.967620 7.952244 6.573557 0.000000 7.603219 7.044187 6.024101 5.089999 2.364420 0.000000 1.219563 1.220913 12.607705 11.260061 4.887000 6.706317 0.000000 12.380760 11.716518 1.220343 1.220857 6.791635 4.967930 11.469976 0.000000 7.258704 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1.422198 5.101145 4.036702 3.404678 7.548995 0.000000 4.187886 4.794891 9.749630 8.585768 3.776790 4.290484 3.775092 8.637379 4.527537 5.978423 2.453172 2.821302 5.446022 1.411478 6.579973 6.992824 2.410945 6.371294 0.000000 2.780342 3.656342 10.956038 9.630130 4.273958 5.366993 2.498929 9.796122 5.323811 6.657822 2.858872 2.472767 6.630665 2.463214 7.070007 7.751730 1.411714 7.512790 1.409444 0.000000 9.808345 9.422937 5.017126 5.012469 4.750707 2.433947 8.956005 4.275624 3.576614 4.201249 5.281632 6.682358 1.425864 4.834857 5.477560 4.011827 7.509048 2.450082 5.966479 7.239704 0.000000 11.226395 10.624216 2.384187 2.385812 5.766303 3.751043 10.292183 1.487172 4.451087 4.451589 6.567150 7.928011 2.438186 6.345903 5.216463 4.316151 8.892088 1.408309 7.550062 8.763334 2.788532 0.000000 9.729044 8.063770 7.087601 5.349106 4.306201 4.897607 8.472752 5.986340 3.839646 2.457056 5.661390 6.256760 5.180090 6.674245 1.412405 2.828522 7.637088 4.824040 7.984448 8.434905 6.376808 5.774312 0.000000 10.653775 9.174993 6.406323 5.383702 4.767092 4.498910 9.426722 5.498724 3.830917 2.453043 6.161727 7.039752 4.410198 6.927837 2.824970 1.410132 8.407150 4.313206 8.324066 9.008956 5.175231 4.982212 2.447421 0.000000 10.730036 9.081466 6.866694 5.490948 5.056331 5.232450 9.469141 5.912363 4.343746 2.837261 6.469271 7.177638 5.273025 7.394882 2.448063 2.449757 8.575358 4.945883 8.762858 9.315020 6.252480 5.673595 1.413402 1.415057 0.000000 11.161677 10.802412 4.184231 4.800099 6.065740 3.734727 10.327567 3.776001 4.813165 5.200626 6.642248 8.052452 2.467448 6.153054 6.389119 4.810145 8.870693 2.833689 7.232424 8.547562 1.410325 2.414921 7.110089 5.738027 6.830150 0.000000 11.837808 11.373131 2.774256 3.653978 6.518498 4.274278 10.959605 2.494742 5.192433 5.327955 7.220549 8.626424 2.866578 6.832537 6.300564 4.962001 9.515778 2.478799 7.964542 9.260022 2.454007 1.412190 6.865822 5.668883 6.588276 1.411413 0.000000 6.100998 4.695343 8.510269 6.905344 1.022777 3.228825 4.865551 7.258972 2.043021 2.452643 2.071069 2.515695 4.459448 3.383492 2.617810 3.623219 3.917659 5.017736 4.524187 4.767596 5.555685 6.401868 3.839828 4.578169 4.669902 6.835266 7.222369 0.000000 3.939679 2.386827 10.514531 8.841962 2.661607 4.925446 2.657646 9.246839 4.054302 4.757578 2.206530 1.095326 6.302099 3.463748 4.735043 5.911931 2.158540 6.969548 3.915844 3.447018 7.282124 8.374485 5.866331 6.844470 6.829107 8.642289 9.150719 2.313613 0.000000 6.102354 6.080769 7.682833 6.665844 2.744988 2.207529 5.377643 6.587866 2.832412 4.331537 2.169342 3.434915 3.262611 1.090824 5.195169 5.191744 3.891814 4.258718 2.190360 3.456514 3.831861 5.416435 6.573172 6.568146 7.163830 5.111232 5.811413 3.747472 4.360519 0.000000 7.832983 6.357050 7.321269 5.363377 2.771065 3.898180 6.625525 6.061525 2.759166 2.186314 3.906024 4.446247 4.588654 4.933004 1.096861 3.446961 5.749162 4.417756 6.134616 6.510399 5.954832 5.672274 2.174825 3.921375 3.439036 6.928848 6.831420 2.411693 4.181008 5.005651 0.000000 9.728508 8.615668 6.132650 5.451275 3.881126 2.928785 8.605235 5.203915 2.738077 2.179819 5.070214 6.176798 2.834542 5.517144 3.443150 1.094870 7.407734 3.374278 6.887121 7.751265 3.300420 4.154244 3.923387 2.176377 3.442099 4.103979 4.497834 4.096616 6.279131 4.995529 4.352361 0.000000 9.620588 8.825232 3.956636 2.408599 4.116696 2.774099 8.612785 2.673629 2.968934 2.924561 5.015638 6.252157 2.201662 5.104889 3.373259 3.419859 7.307911 1.092811 6.380432 7.399959 3.455180 2.165417 4.157872 4.199200 4.521913 3.925784 3.454024 4.643792 6.581357 4.425987 3.614333 3.720878 0.000000 4.855998 5.771189 9.809703 8.830257 4.664959 4.718655 4.662779 8.778551 5.208364 6.700828 3.439088 3.916015 5.687155 2.164017 7.391115 7.635139 3.408547 6.622820 1.094766 2.168648 6.018439 7.670427 8.800667 9.003483 9.524510 7.179789 7.953619 5.494015 5.010609 2.512553 6.983079 7.427356 6.744037 0.000000 2.445488 3.986111 11.872139 10.580261 5.365134 6.390553 2.703512 10.736318 6.406559 7.749362 3.950762 3.451775 7.612088 3.464623 8.143411 8.837042 2.173698 8.496758 2.199957 1.092242 8.147131 9.709010 9.503626 10.099252 10.401744 9.422734 10.161980 5.832602 4.327977 4.378110 7.549513 8.810854 8.399236 2.537156 0.000000 9.400070 9.125597 6.091324 6.079744 4.742942 2.626493 8.604298 5.369934 3.769026 4.584486 5.096889 6.444396 2.170239 4.559382 5.940485 4.403536 7.172447 3.433960 5.584078 6.839990 1.094662 3.882967 6.911783 5.647059 6.790610 2.183813 3.448430 5.569586 7.095619 3.606578 6.393916 3.564707 4.354908 5.596149 7.702332 0.000000 10.011017 8.248708 7.685635 5.800551 5.001900 5.808943 8.758918 6.604428 4.716580 3.447345 6.271063 6.704981 6.124317 7.345784 2.175164 3.923534 8.051164 5.655724 8.589855 8.929900 7.375400 6.572696 1.095099 3.441224 2.179663 8.084269 7.746926 4.438588 6.210294 7.331939 2.498995 5.018402 4.862924 9.440911 9.968398 7.937564 0.000000 11.558933 10.097178 6.553134 5.871262 5.694893 5.208668 10.342174 5.817472 4.705353 3.443214 7.058078 7.962349 4.946478 7.752373 3.920032 2.172178 9.311995 4.878709 9.145008 9.874448 5.461074 5.311022 3.440342 1.095067 2.180127 5.844715 5.789035 5.540970 7.783196 7.326443 5.016426 2.502276 4.935960 9.776242 10.958077 5.903513 4.347375 0.000000 11.685617 9.948761 7.328433 6.039153 6.122750 6.308104 10.412989 6.492357 5.438966 3.932480 7.531769 8.179740 6.266922 8.484047 3.440583 3.441512 9.582096 5.844709 9.846286 10.367390 7.186874 6.421046 2.179105 2.180904 1.095227 7.647618 7.311753 5.677100 7.761616 8.257852 4.342741 4.346114 5.414714 10.616605 11.450473 7.751527 2.511922 2.512489 0.000000 11.787223 11.531946 4.850145 5.774633 6.915928 4.602759 11.007451 4.662537 5.716578 6.143569 7.408337 8.803313 3.454097 6.826527 7.387500 5.647280 9.549281 3.928504 7.808154 9.142645 2.170303 3.412952 8.087118 6.540667 7.717077 1.094873 2.172158 7.697732 9.430387 5.779206 7.954838 4.820685 5.020608 7.658144 9.963856 2.510902 9.086284 6.519359 8.499189 0.000000 12.898873 12.457811 2.433244 3.977794 7.601243 5.366218 12.035673 2.695162 6.267184 6.318274 8.305613 9.711755 3.958448 7.887053 7.228465 5.864264 10.587698 3.456618 8.982554 10.297405 3.457127 2.173922 7.678009 6.417465 7.312242 2.200478 1.092301 8.288539 10.235300 6.851995 7.779272 5.405050 4.335019 8.914016 11.177051 4.370914 8.520121 6.419320 7.933965 2.539662 0.000000 0.3159873 0.0875959 0.0757039 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= 276 277 278 278 279 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14547 LenP2D= 45199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1249.93458595892 -1250.15517612926 -0.220590170339 -1250.45500608574 -0.299829956475 -1249.20966259314 1.245343492595 -1250.41653830014 -1.206875707001 -1250.55865726694 -0.142118966803 -1250.56066019458 -0.002002927637 -1250.56185905871 -0.001198864123 -1250.56206923580 -0.000210177097 -1250.56211184183 -0.000042606027 -1250.56211627724 -0.000004435410 -1250.56210985944 0.000006417798 -1250.56211847614 -0.000008616695 -1250.56209588791 0.000022588225 -1250.56211987322 -0.000023985313 -1250.56212136395 -0.000001490730 -1250.56212136518 -0.000000001228 -1250.56212136541 -0.000000000231 -1250.56212136543 -0.000000000020 -1250.56212136544 -0.000000000005 -1250.56212137 20 1.246233521488e+03 -7.368550345223e+03 2.646188014632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24238228e-01 -5.19865024e-01 8.64592152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.072193974 0.061561095 0.010069599 0.004979840 -0.093841732 -0.018742740 -0.086650894 0.029918382 0.027796122 0.023506186 -0.041941967 -0.082839442 -0.003860935 0.008783003 0.003497125 -0.003089344 0.002517694 0.003984492 -0.065313154 0.026913120 0.007247589 0.052624096 0.010220969 0.045826117 0.014362728 -0.004912723 -0.005434475 0.005092511 0.010466998 0.004782230 -0.007692138 -0.013279780 -0.004060712 0.001522776 -0.004803958 -0.001046103 0.017388115 -0.002666411 -0.000783827 -0.017303855 0.008146488 0.001548386 0.003458717 0.002668595 -0.007094622 -0.000156415 0.000253578 0.008275888 -0.005566727 0.000339711 0.000172554 -0.002067661 -0.003988042 -0.010032644 0.004442055 0.007215968 0.001469331 0.011510298 0.010050838 0.001890513 0.006124368 0.000857235 0.002982134 0.006622544 0.000200000 0.004352161 -0.003013902 -0.003051817 -0.011153995 -0.003447549 -0.006701527 0.008325176 -0.006665938 -0.009450145 -0.003069672 -0.003872932 0.003571899 0.008760477 -0.015038194 0.004167186 0.002624367 -0.002506564 0.002855878 0.000888350 0.000563784 -0.000570295 -0.000118356 0.002968548 -0.005804646 -0.000412435 0.001109404 0.002510071 -0.002403368 0.000948423 0.001313893 0.003093627 -0.001355814 0.001656578 0.001311086 -0.000541747 0.001365159 0.000068544 0.000582667 -0.001601844 -0.000369128 0.002108172 -0.000234865 -0.000755806 -0.000861850 -0.000498619 -0.002920247 -0.001072531 -0.002197058 0.002548478 -0.001841575 -0.002489844 -0.000715744 -0.000457244 0.000926688 0.001986287 0.000267758 -0.000445752 -0.001547319 0.093841732 0.020117861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.59272423075 -1250.59274337336 -0.000019142614 -1250.59274329100 0.000000082362 -1250.59274343835 -0.000000147346 -1250.59274345004 -0.000000011695 -1250.59274349732 -0.000000047277 -1250.59274349867 -0.000000001350 -1250.59274349871 -0.000000000043 -1250.59274349873 -0.000000000022 -1250.59274350 9 1.244795126519e+03 -7.324741163326e+03 2.625197135217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13277 0.85882 0.99203 0.93010 1.06564 1.13772 1.08150 0.28860 0.33433 0.37941 1.13276 0.85883 0.99100 0.92965 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0.000000293 -0.000000590 -0.000003127 0.000000585 0.000000513 0.000000192 0.000003790 -0.000000915 0.000000935 -0.000001414 -0.000001100 0.000000334 348.22769999999974 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292312 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21810.inp" -scrdir="/scratch/" chk=000292312-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 000292312 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000035 0.063175 0.020743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.930087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.1561760800 298 704 298 94 94 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279872 0.000000 13.388311 12.754679 0.000000 11.835679 11.039371 2.279002 0.000000 6.039434 4.993065 7.966699 6.479344 0.000000 7.734395 7.130218 6.102183 5.108745 2.358775 0.000000 1.289969 1.292382 12.459333 10.854600 4.895168 6.768855 0.000000 12.168294 11.485167 1.291444 1.291679 6.726455 4.973282 11.216664 0.000000 7.348673 6.391241 6.676338 5.345760 1.398584 1.316173 6.248623 5.466608 0.000000 8.421603 7.141837 6.416002 4.981072 2.422680 2.520702 7.233368 5.228889 1.506504 0.000000 4.815460 4.177983 8.806046 7.374203 1.416779 2.993557 3.785365 7.583213 2.557060 3.809084 0.000000 3.639769 2.758931 10.123133 8.561720 2.414950 4.387178 2.481452 8.876541 3.770802 4.783087 1.419239 0.000000 9.089650 8.525879 4.821215 4.187418 3.684337 1.411002 8.152784 3.790894 2.419783 3.032060 4.384014 5.782506 0.000000 5.030480 5.018462 8.598503 7.396744 2.507272 2.928739 4.287106 7.450547 3.121984 4.588509 1.424493 2.454826 4.167653 0.000000 8.519868 7.021274 6.877547 5.097575 2.952130 3.676577 7.289947 5.664016 2.543225 1.420474 4.291140 4.985109 4.192529 5.271254 0.000000 9.569644 8.282066 6.164674 5.127000 3.597985 3.127208 8.387346 5.138165 2.534651 1.419353 4.938742 5.945594 3.189939 5.593375 2.451092 0.000000 2.381330 2.384133 11.089046 9.584673 3.705382 5.365731 1.485989 9.866911 4.979140 6.117082 2.435412 1.406145 6.733148 2.801182 6.348490 7.263602 0.000000 9.895730 9.226068 3.645433 2.765569 4.372803 2.488564 8.927130 2.485893 3.085575 3.227297 5.202566 6.543841 1.422198 5.101145 4.036702 3.404677 7.548995 0.000000 4.187886 4.794891 9.749630 8.585768 3.776790 4.290485 3.775091 8.637379 4.527537 5.978423 2.453172 2.821302 5.446022 1.411478 6.579973 6.992824 2.410945 6.371294 0.000000 2.780341 3.656342 10.956039 9.630130 4.273958 5.366994 2.498928 9.796122 5.323811 6.657823 2.858872 2.472767 6.630665 2.463215 7.070008 7.751730 1.411714 7.512790 1.409444 0.000000 9.808345 9.422937 5.017126 5.012468 4.750708 2.433947 8.956005 4.275624 3.576614 4.201249 5.281632 6.682359 1.425864 4.834857 5.477560 4.011827 7.509048 2.450081 5.966479 7.239704 0.000000 11.226395 10.624215 2.384187 2.385811 5.766303 3.751042 10.292182 1.487173 4.451087 4.451589 6.567150 7.928011 2.438185 6.345903 5.216462 4.316150 8.892088 1.408308 7.550062 8.763334 2.788532 0.000000 9.729044 8.063770 7.087602 5.349107 4.306201 4.897607 8.472752 5.986340 3.839646 2.457055 5.661390 6.256761 5.180089 6.674245 1.412405 2.828522 7.637088 4.824040 7.984448 8.434905 6.376808 5.774312 0.000000 10.653775 9.174993 6.406323 5.383702 4.767092 4.498910 9.426722 5.498724 3.830917 2.453043 6.161727 7.039753 4.410198 6.927837 2.824969 1.410132 8.407150 4.313206 8.324066 9.008956 5.175230 4.982212 2.447421 0.000000 10.730036 9.081465 6.866694 5.490948 5.056331 5.232449 9.469140 5.912363 4.343746 2.837260 6.469270 7.177638 5.273025 7.394881 2.448062 2.449757 8.575357 4.945883 8.762857 9.315020 6.252479 5.673594 1.413401 1.415057 0.000000 11.161677 10.802412 4.184231 4.800099 6.065740 3.734727 10.327566 3.776001 4.813165 5.200626 6.642248 8.052452 2.467448 6.153053 6.389119 4.810144 8.870693 2.833688 7.232424 8.547562 1.410325 2.414921 7.110089 5.738027 6.830150 0.000000 11.837808 11.373131 2.774256 3.653978 6.518499 4.274278 10.959605 2.494742 5.192433 5.327956 7.220549 8.626424 2.866578 6.832537 6.300564 4.962001 9.515778 2.478799 7.964543 9.260023 2.454007 1.412190 6.865822 5.668883 6.588275 1.411414 0.000000 6.100998 4.695343 8.510269 6.905345 1.022776 3.228826 4.865551 7.258972 2.043021 2.452644 2.071070 2.515696 4.459448 3.383492 2.617810 3.623219 3.917659 5.017736 4.524187 4.767596 5.555685 6.401868 3.839828 4.578169 4.669901 6.835266 7.222369 0.000000 3.939679 2.386826 10.514531 8.841963 2.661607 4.925446 2.657645 9.246840 4.054302 4.757579 2.206531 1.095326 6.302099 3.463748 4.735044 5.911932 2.158541 6.969548 3.915844 3.447018 7.282125 8.374485 5.866331 6.844470 6.829107 8.642289 9.150720 2.313613 0.000000 6.102353 6.080768 7.682833 6.665845 2.744989 2.207530 5.377642 6.587866 2.832411 4.331537 2.169342 3.434915 3.262612 1.090824 5.195169 5.191744 3.891814 4.258718 2.190360 3.456514 3.831861 5.416435 6.573172 6.568146 7.163830 5.111232 5.811414 3.747472 4.360519 0.000000 7.832983 6.357049 7.321269 5.363378 2.771065 3.898180 6.625524 6.061525 2.759166 2.186314 3.906023 4.446247 4.588654 4.933004 1.096861 3.446961 5.749162 4.417757 6.134615 6.510399 5.954832 5.672274 2.174826 3.921375 3.439036 6.928848 6.831420 2.411693 4.181008 5.005651 0.000000 9.728507 8.615667 6.132650 5.451275 3.881126 2.928785 8.605234 5.203916 2.738077 2.179819 5.070214 6.176798 2.834542 5.517144 3.443150 1.094869 7.407734 3.374279 6.887120 7.751265 3.300420 4.154244 3.923386 2.176377 3.442098 4.103980 4.497834 4.096615 6.279131 4.995529 4.352361 0.000000 9.620588 8.825231 3.956636 2.408600 4.116696 2.774098 8.612784 2.673629 2.968934 2.924561 5.015637 6.252157 2.201661 5.104889 3.373259 3.419859 7.307911 1.092811 6.380432 7.399959 3.455180 2.165417 4.157873 4.199200 4.521913 3.925784 3.454024 4.643791 6.581357 4.425987 3.614333 3.720878 0.000000 4.855997 5.771189 9.809704 8.830258 4.664960 4.718656 4.662778 8.778551 5.208364 6.700829 3.439088 3.916016 5.687156 2.164018 7.391115 7.635140 3.408547 6.622821 1.094766 2.168648 6.018440 7.670427 8.800667 9.003483 9.524510 7.179790 7.953620 5.494016 5.010610 2.512554 6.983079 7.427356 6.744037 0.000000 2.445487 3.986111 11.872139 10.580261 5.365134 6.390553 2.703511 10.736318 6.406559 7.749363 3.950762 3.451775 7.612088 3.464623 8.143411 8.837042 2.173698 8.496758 2.199957 1.092242 8.147131 9.709010 9.503626 10.099251 10.401744 9.422733 10.161980 5.832602 4.327977 4.378110 7.549512 8.810853 8.399235 2.537155 0.000000 9.400069 9.125596 6.091325 6.079744 4.742943 2.626492 8.604297 5.369934 3.769025 4.584485 5.096889 6.444396 2.170239 4.559381 5.940485 4.403535 7.172446 3.433960 5.584078 6.839990 1.094663 3.882967 6.911783 5.647058 6.790609 2.183813 3.448431 5.569586 7.095619 3.606578 6.393916 3.564707 4.354907 5.596149 7.702332 0.000000 10.011018 8.248708 7.685634 5.800551 5.001899 5.808942 8.758918 6.604428 4.716580 3.447344 6.271063 6.704981 6.124317 7.345784 2.175164 3.923533 8.051164 5.655724 8.589855 8.929900 7.375400 6.572696 1.095099 3.441223 2.179662 8.084268 7.746925 4.438588 6.210294 7.331938 2.498995 5.018401 4.862924 9.440911 9.968398 7.937563 0.000000 11.558933 10.097178 6.553134 5.871261 5.694893 5.208667 10.342174 5.817472 4.705353 3.443213 7.058078 7.962350 4.946477 7.752373 3.920031 2.172178 9.311995 4.878709 9.145007 9.874448 5.461074 5.311021 3.440342 1.095067 2.180127 5.844714 5.789034 5.540970 7.783197 7.326443 5.016426 2.502276 4.935960 9.776243 10.958076 5.903512 4.347374 0.000000 11.685617 9.948761 7.328433 6.039153 6.122751 6.308104 10.412989 6.492357 5.438967 3.932480 7.531770 8.179741 6.266922 8.484047 3.440583 3.441512 9.582096 5.844710 9.846286 10.367390 7.186874 6.421046 2.179105 2.180904 1.095228 7.647618 7.311753 5.677100 7.761616 8.257852 4.342742 4.346114 5.414714 10.616606 11.450473 7.751527 2.511922 2.512488 0.000000 11.787223 11.531946 4.850146 5.774633 6.915928 4.602758 11.007451 4.662538 5.716578 6.143569 7.408338 8.803314 3.454097 6.826527 7.387500 5.647280 9.549281 3.928504 7.808154 9.142645 2.170303 3.412952 8.087119 6.540667 7.717077 1.094873 2.172158 7.697733 9.430387 5.779206 7.954838 4.820685 5.020608 7.658144 9.963856 2.510902 9.086284 6.519359 8.499189 0.000000 12.898873 12.457811 2.433245 3.977794 7.601244 5.366218 12.035672 2.695163 6.267184 6.318274 8.305613 9.711755 3.958448 7.887053 7.228465 5.864263 10.587698 3.456618 8.982554 10.297406 3.457126 2.173923 7.678010 6.417465 7.312242 2.200478 1.092301 8.288539 10.235301 6.851995 7.779272 5.405050 4.335019 8.914017 11.177051 4.370915 8.520120 6.419319 7.933965 2.539662 0.000000 C19H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:25,23,24,19,26,15,16,14,21,20,27,12,18,10,11,13,17,22,9,5,6,7,8,1,2,3,4/E:(2,3)(6,7)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s11;s6;s11;s10;s10;s7s12;s13;s14;s17s19;s13;s8s18;s15;s16;s23s24;s21;s22s26;s5;s12;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159873 0.0875959 0.0757039 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= 18145 NPrTT= 95004 LenC2= 14547 LenP2D= 45199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1249.93676819595 -1250.07801558804 -0.141247392095 -1238.48780649905 11.590209088985 -1250.06961548106 -11.581808982002 -1248.27241054122 1.797204939838 -1250.54006005122 -2.267649509997 -1250.54063352336 -0.000573472144 -1250.57075667976 -0.030123156400 -1250.59092192297 -0.020165243208 -1250.59246939107 -0.001547468105 -1250.59246278974 0.000006601337 -1250.59256379087 -0.000101001130 -1250.59257775880 -0.000013967929 -1250.59275052786 -0.000172769059 -1250.59275680599 -0.000006278138 -1250.59274935876 0.000007447229 -1250.59276191283 -0.000012554065 -1250.59276232935 -0.000000416521 -1250.59276242748 -0.000000098126 -1250.59276243523 -0.000000007758 -1250.59276243557 -0.000000000332 -1250.59276243564 -0.000000000070 -1250.59276243566 -0.000000000028 -1250.59276244 23 1.244795037040e+03 -7.324741142463e+03 2.625197166907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 402653184 MDV= 402469819 LenX= 402469819 LenY= 402380574 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.09D+03 1.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.02D+03 1.10D+01. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.11D+00 1.15D-01. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.78D-03 3.66D-03. 109 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 6.03D-07 5.76D-05. 29 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 4.68D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 7.01D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 633 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.708 2.686 266.448 17.786 31.794 168.661 752.348 26.309 601.150 63.574 116.108 362.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7310.900S 2018-04-10T05:39:03.000+02:00 -18.80689 -18.80647 -18.79979 -18.79978 -14.21736 -14.21020 -14.07306 -14.01646 -10.02034 -9.99119 -9.98475 -9.97662 -9.97255 -9.95297 -9.94755 -9.94104 -9.94036 -9.93971 -9.93835 -9.93659 -9.93619 -9.93537 -9.93533 -9.93503 -9.93429 -9.93417 -9.93246 -1.11593 -1.10870 -0.96056 -0.95317 -0.93089 -0.86770 -0.82283 -0.80954 -0.80565 -0.75061 -0.73992 -0.72746 -0.70685 -0.70558 -0.69948 -0.65293 -0.64579 -0.62851 -0.59841 -0.57894 -0.57694 -0.56957 -0.54910 -0.52225 -0.52045 -0.50559 -0.49905 -0.47546 -0.47468 -0.46926 -0.46744 -0.46243 -0.45750 -0.45417 -0.44917 -0.44628 -0.43575 -0.42601 -0.42177 -0.41577 -0.41396 -0.40971 -0.40510 -0.39476 -0.37110 -0.36168 -0.35872 -0.35561 -0.34806 -0.34532 -0.34275 -0.33745 -0.33100 -0.29819 -0.28302 -0.27497 -0.26837 -0.26502 -0.26319 -0.26040 -0.25763 -0.25643 -0.24764 -0.24473 -0.23789 -0.22662 -0.20921 -0.14416 -0.13747 -0.10061 -0.06984 -0.06692 -0.06242 -0.05078 -0.04340 -0.01186 0.03000 0.04885 0.05490 0.06590 0.07084 0.07650 0.08220 0.10030 0.10534 0.10696 0.11117 0.11371 0.11871 0.12086 0.12482 0.12882 0.13112 0.13852 0.14118 0.14497 0.15119 0.15688 0.16214 0.17570 0.18266 0.18636 0.18859 0.19605 0.20416 0.20853 0.21673 0.22649 0.23114 0.23515 0.24186 0.24584 0.24761 0.25831 0.26350 0.26776 0.27148 0.27535 0.27932 0.29053 0.29205 0.30207 0.30375 0.30776 0.31493 0.31912 0.32007 0.32160 0.32748 0.33027 0.33113 0.33740 0.34039 0.34254 0.35036 0.35364 0.35677 0.36108 0.36619 0.37387 0.37501 0.37814 0.37961 0.38661 0.38779 0.39412 0.39535 0.40853 0.40963 0.41343 0.41878 0.42479 0.43233 0.44082 0.44976 0.45172 0.45421 0.47379 0.48040 0.49212 0.49570 0.50898 0.51066 0.52385 0.52648 0.53244 0.53866 0.54470 0.54602 0.55352 0.57555 0.58401 0.59061 0.59389 0.60057 0.60421 0.60784 0.61334 0.62308 0.62652 0.63669 0.64467 0.64936 0.66147 0.66827 0.66885 0.67874 0.68562 0.69586 0.70142 0.70443 0.72345 0.73151 0.74681 0.76831 0.78241 0.79927 0.81571 0.82803 0.83046 0.84795 0.85354 0.88384 0.89372 0.90118 0.91275 0.91532 0.92740 0.94233 0.94630 0.95395 0.95906 0.96565 0.98627 1.00548 1.01659 1.02735 1.05823 1.06221 1.06922 1.09015 1.10216 1.12897 1.15628 1.16156 1.17336 1.18637 1.22516 1.25284 1.28048 1.30782 1.32251 1.36103 1.36406 1.38164 1.43564 1.45523 1.47139 1.47892 1.53566 1.54419 1.55701 1.74289 1.74899 22.23294 22.28117 22.31937 22.48907 22.52561 22.52809 22.53542 22.53667 22.54118 22.57257 22.61378 22.61831 22.63806 22.64765 22.66290 22.66964 22.74286 22.74801 22.74964 31.33671 31.34415 31.48112 31.57668 41.44220 41.44901 41.54933 41.55446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.200907 -0.209967 -0.208132 -0.208953 -0.468384 -0.134671 0.017752 0.017434 0.065204 0.235598 0.476951 -0.604578 0.333630 -0.326129 -0.402552 -0.334720 0.433209 -0.472627 -0.179670 -0.392813 -0.407828 0.402618 -0.215353 -0.224701 -0.221960 -0.167088 -0.398916 0.336556 0.282958 0.324326 0.259540 0.260578 0.302917 0.239863 0.288326 0.261214 0.238117 0.238424 0.239923 0.238117 0.286693 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 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.200907 -0.209967 -0.208132 -0.208953 -0.131828 -0.134671 0.017752 0.017434 0.065204 0.235598 0.476951 -0.321620 0.333630 -0.001804 -0.143012 -0.074142 0.433209 -0.169710 0.060193 -0.104487 -0.146614 0.402618 0.022764 0.013724 0.017963 0.071029 -0.112223 0.00000 -6.13183966e-01 3.45267984e-01 -1.61575047e+00 4.09707600e+02 2.68585656e+00 2.66447640e+02 1.77855223e+01 3.17940571e+01 1.68661388e+02 -0.0009 -0.0006 -0.0005 1.9190 4.1052 9.2845 17.7743 25.0893 35.7259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6646 25.0762 35.6989 39.0445 50.7169 56.6852 61.2166 64.7510 92.8080 138.3280 148.4709 167.4800 175.1790 189.7945 216.8878 234.5054 261.6484 279.1376 297.1461 356.6122 385.4171 391.1104 403.2935 428.4836 430.6819 445.5206 470.5072 509.2269 522.8971 534.4139 542.9699 550.1024 611.0955 613.8331 636.9003 648.7454 653.8600 672.1804 679.7850 685.2087 692.9647 706.4681 708.0625 710.7399 733.1829 758.8763 785.2599 811.0400 819.2496 827.7890 859.9979 898.6609 913.0955 916.0502 933.1180 938.6847 940.9459 949.5873 983.0735 984.3040 985.3085 989.2981 991.1803 1006.6947 1009.9175 1026.3233 1075.4216 1079.4701 1079.7353 1086.2706 1090.7779 1099.7230 1168.0611 1169.8745 1178.0416 1192.5909 1211.7779 1216.4054 1232.5434 1249.2737 1277.6898 1293.7003 1318.6338 1325.3563 1366.6223 1372.3110 1373.7733 1379.9518 1388.9262 1434.0113 1438.3728 1439.9544 1468.7032 1479.4200 1484.3744 1522.3581 1568.1261 1584.5135 1592.0583 1607.5681 1609.6125 1619.1477 1626.8177 3124.5027 3137.6218 3145.4538 3148.5796 3151.9482 3154.2299 3159.5371 3165.9311 3173.1538 3181.7967 3189.6171 3192.4770 3194.5626 3529.8740 9.6344 7.1549 6.8583 7.0530 6.0293 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