Gaussian 09 GINC-KIMIK2064 CBGUSER 000223570 EM64L-G09RevD.01 3-Dec-2017 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 296.1961999999998 0 1 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22196.inp" -scrdir="/scratch/" chk=000223570.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 000223570 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 14 14 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 10 14 11 12 8 10 13 9 12 15 11 12 17 9 10 9 11 24 25 26 16 27 28 29 30 31 18 32 33 34 35 36 19 20 21 37 22 38 23 39 23 40 41 1.3477 1.4899 1.2164 1.2164 1.4173 1.3881 1.463 1.3901 1.4339 1.4829 1.4428 1.4245 1.4893 1.3926 1.3854 1.4224 1.4381 1.1052 1.1143 1.1054 1.522 1.1029 1.1038 1.1072 1.1045 1.1046 1.5048 1.1177 1.1102 1.1067 1.1036 1.1037 1.4016 1.4041 1.3986 1.0878 1.3959 1.0904 1.3976 1.089 1.3996 1.089 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 10 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 24 24 25 1 1 1 16 16 27 5 5 5 29 29 30 14 14 14 18 18 32 6 6 6 34 34 35 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 10 13 13 12 15 15 12 17 17 10 9 11 11 7 8 8 4 7 7 6 8 8 5 6 6 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 115.0408 105.4578 125.7143 128.8179 119.8772 120.368 119.7548 126.2229 118.329 115.4481 103.6908 106.2085 129.5662 124.225 128.4038 120.5011 111.0951 118.8854 127.5676 113.547 119.9252 128.2029 111.8719 120.2682 122.43 117.3018 110.7662 110.0048 110.8801 108.3215 108.6279 108.1585 102.1023 107.4342 107.7965 113.7434 114.4769 110.5405 110.0838 110.2227 110.2166 108.9288 108.9391 108.4091 112.9128 109.1192 109.3859 108.9791 111.2388 104.8747 109.8414 110.4025 110.4071 108.9141 108.9189 108.3142 120.4274 119.8113 119.7577 119.9175 120.4088 119.6736 120.057 119.5432 120.3993 120.2785 119.7525 119.969 120.1629 119.9086 119.9285 119.8263 120.1237 120.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 14 14 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 17 17 11 11 17 17 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 1 1 1 27 27 27 28 28 28 14 14 32 32 33 33 16 16 20 20 16 16 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 14 14 14 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 17 17 9 9 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 7 16 27 28 9 11 9 11 1 7 1 7 24 25 26 24 25 26 7 8 7 8 3 6 3 6 29 30 31 29 30 31 2 8 2 8 3 5 3 5 34 35 36 34 35 36 5 8 1 4 5 7 5 7 2 6 2 6 18 32 33 18 32 33 18 32 33 19 20 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 -178.0983 1.8348 -179.8037 -59.8726 59.2744 -0.2768 179.9219 -179.212 0.9867 -179.7563 0.3015 -0.866 179.1918 -122.367 -2.6428 116.951 58.9502 178.6744 -61.7317 179.9922 -0.0227 -0.0769 179.9082 -179.9975 -0.0041 0.0712 -179.9354 -179.3275 60.4887 -59.1348 0.6035 -119.5803 120.7962 179.9135 -0.0696 -0.047 179.9699 -179.9519 0.0548 0.0095 -179.9837 0.3179 -119.807 120.4516 -179.6468 60.2284 -59.5131 179.9879 0.0017 179.8726 -0.1913 -179.8113 0.1761 0.0034 179.9908 -0.1729 179.8084 -179.9421 0.0392 -93.9377 27.4093 141.6144 150.6535 -87.9995 26.2056 22.2341 143.5811 -102.2138 -123.459 57.235 115.1147 -64.1913 -0.0304 -179.3363 -179.2565 0.7556 0.0498 -179.9381 179.3468 -0.9209 0.0362 179.7685 -0.0711 179.9806 179.9169 -0.0315 -0.1014 179.8883 -179.8314 0.1583 0.0061 -179.9566 179.9544 -0.0084 0.0802 -179.957 -179.9095 0.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 15225 NPrTT= 78352 LenC2= 12433 LenP2D= 38848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.50D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00067 0.00272 0.00454 0.00521 0.00595 0.00996 0.01166 0.01244 0.01273 0.01426 0.01480 0.01633 0.01723 0.01741 0.02009 0.02086 0.02093 0.02109 0.02112 0.02116 0.02119 0.02127 0.02173 0.02791 0.03187 0.03933 0.03984 0.04403 0.05409 0.05590 0.05691 0.07335 0.07372 0.07488 0.07578 0.07628 0.07686 0.09471 0.11068 0.13122 0.13472 0.15647 0.15866 0.15951 0.15994 0.16000 0.16000 0.16004 0.16005 0.16009 0.16030 0.16048 0.16055 0.16084 0.16085 0.20602 0.22006 0.22063 0.22921 0.23256 0.23718 0.24280 0.24996 0.25000 0.25002 0.25003 0.25028 0.25040 0.25106 0.25243 0.25507 0.26029 0.27152 0.31595 0.31851 0.32267 0.32437 0.32625 0.32918 0.32948 0.33074 0.33100 0.33177 0.33194 0.33264 0.33281 0.33295 0.33372 0.33570 0.34234 0.34763 0.34925 0.34973 0.35048 0.35101 0.35763 0.36106 0.36573 0.37859 0.38850 0.39819 0.40915 0.41542 0.41835 0.42390 0.44735 0.45037 0.45777 0.45818 0.46157 0.46344 0.47918 0.48528 0.56685 0.80719 0.97346 RFO step: Lambda=-2.75110780D-08. 1 2 3 0.00276189 0.00000263 0.00000000 0.00000113 0.00000017 0.00000017 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 A68 A69 A70 A71 A72 A73 A74 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 D97 D98 2.57659 2.82504 2.40655 2.39057 2.67237 2.61066 2.78093 2.61844 2.67861 2.78720 2.72967 2.68716 2.79830 2.62587 2.57267 2.65280 2.71145 2.08463 2.07985 2.08537 2.90002 2.08860 2.08750 2.07799 2.08434 2.08445 2.87808 2.08942 2.09247 2.07830 2.08322 2.08286 2.68071 2.67985 2.67105 2.07445 2.67030 2.07173 2.67205 2.07095 2.67283 2.07111 2.07062 2.01499 1.84214 2.22486 2.21617 2.08993 2.10508 2.08818 2.21776 2.05274 2.01268 1.79920 1.83731 2.28870 2.15716 2.20071 2.12593 1.95654 2.08019 2.21341 1.98958 2.12482 2.21663 1.94174 2.12955 2.11979 2.03385 1.92068 1.88126 1.92646 1.92136 1.90100 1.91312 1.86610 1.88450 1.89077 1.95515 1.96265 1.90179 1.87625 1.92113 1.92229 1.92416 1.92339 1.89676 1.98571 1.88963 1.86106 1.93336 1.92120 1.86785 1.87152 1.92190 1.92097 1.92958 1.93109 1.88910 2.10367 2.10945 2.06988 2.10918 2.08671 2.08727 2.10757 2.08147 2.09413 2.09558 2.09267 2.09492 2.09752 2.09212 2.09354 2.08664 2.09805 2.09850 -3.08363 0.05938 3.09887 -1.07750 0.97967 -0.00154 -3.13822 3.13410 -0.00258 -3.13879 0.00156 0.00872 -3.13412 -2.14822 -0.05267 2.03625 0.98618 3.08174 -1.11253 -3.14097 0.00200 0.00270 -3.13751 -3.14054 0.00109 -0.00101 3.14062 3.13210 1.03592 -1.05517 -0.00741 -2.10359 2.08851 3.14032 -0.00010 -0.00120 3.14157 3.13956 -0.00207 -0.00211 3.13945 0.01224 -2.08807 2.11384 -3.12929 1.05359 -1.02769 -3.14054 -0.00021 3.13938 -0.00085 3.14151 0.00113 -0.00452 3.13828 -0.00107 3.13927 -3.13697 0.00337 -1.18761 0.96978 2.97435 3.03438 -1.09141 0.91316 0.88548 3.04287 -1.23575 -1.55299 1.56805 2.59676 -0.56539 0.53446 -2.62769 3.11749 -0.03139 -0.00400 3.13030 -3.11936 0.01771 0.00207 3.13914 0.00326 3.13807 -3.13105 0.00376 0.00061 -3.13824 -3.13642 0.00791 -0.00050 3.13717 -3.13531 0.00236 -0.00141 -3.13908 3.13744 -0.00023 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00058 0.00050 0.00042 0.00052 0.00043 0.00049 0.00058 0.00050 0.00124 0.00123 0.00113 0.00112 0.00120 0.00118 0.00009 0.00002 0.00010 0.00003 -0.00006 -0.00002 -0.00007 -0.00003 -0.00006 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00026 -0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00006 0.00000 0.00009 -0.00010 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00006 0.00006 -0.00001 -0.00005 0.00001 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00010 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00005 0.00005 0.00000 -0.00006 0.00001 0.00005 0.00008 0.00000 -0.00009 0.00014 0.00014 0.00012 -0.00016 -0.00020 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00003 0.00006 -0.00021 -0.00002 0.00015 0.00004 0.00000 -0.00004 0.00005 0.00010 -0.00009 -0.00001 0.00012 -0.00012 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00005 0.00003 -0.00005 0.00002 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00002 0.00268 0.00295 -0.00099 -0.00102 -0.00090 -0.00004 0.00008 -0.00041 -0.00029 0.00024 0.00000 0.00061 0.00038 -0.00083 -0.00076 -0.00083 -0.00129 -0.00121 -0.00128 0.00003 0.00012 0.00007 0.00016 -0.00002 -0.00006 -0.00006 -0.00010 -0.00026 -0.00028 -0.00029 -0.00023 -0.00025 -0.00025 0.00009 -0.00001 0.00012 0.00002 -0.00003 0.00001 -0.00006 -0.00002 -0.00117 -0.00126 -0.00126 -0.00115 -0.00124 -0.00123 0.00002 -0.00006 -0.00023 0.00003 -0.00002 0.00006 -0.00013 -0.00005 -0.00018 -0.00008 -0.00004 0.00006 0.00057 0.00058 0.00055 0.00041 0.00042 0.00039 0.00069 0.00070 0.00068 -0.00057 -0.00073 -0.00062 -0.00078 -0.00076 -0.00091 -0.00010 -0.00009 0.00006 0.00006 0.00008 0.00016 -0.00007 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 0.00009 -0.00005 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 0.00001 0.00000 -0.00004 -0.00006 2.57658 2.82479 2.40650 2.39059 2.67236 2.61064 2.78093 2.61841 2.67867 2.78720 2.72976 2.68707 2.79829 2.62588 2.57267 2.65282 2.71145 2.08462 2.07984 2.08537 2.90011 2.08859 2.08754 2.07799 2.08434 2.08445 2.87810 2.08942 2.09246 2.07830 2.08320 2.08288 2.68066 2.67991 2.67111 2.07444 2.67025 2.07174 2.67200 2.07095 2.67289 2.07111 2.07062 2.01509 1.84214 2.22488 2.21615 2.08993 2.10508 2.08818 2.21778 2.05271 2.01270 1.79921 1.83732 2.28869 2.15717 2.20073 2.12593 1.95652 2.08020 2.21340 1.98959 2.12479 2.21668 1.94171 2.12950 2.11984 2.03385 1.92062 1.88127 1.92651 1.92145 1.90100 1.91304 1.86624 1.88464 1.89089 1.95499 1.96245 1.90177 1.87625 1.92111 1.92231 1.92420 1.92337 1.89677 1.98569 1.88969 1.86085 1.93334 1.92134 1.86789 1.87152 1.92186 1.92102 1.92968 1.93099 1.88910 2.10379 2.10933 2.06989 2.10915 2.08674 2.08727 2.10759 2.08141 2.09418 2.09560 2.09262 2.09495 2.09751 2.09219 2.09349 2.08663 2.09807 2.09848 -3.08095 0.06233 3.09788 -1.07852 0.97877 -0.00158 -3.13814 3.13368 -0.00288 -3.13855 0.00156 0.00933 -3.13374 -2.14906 -0.05343 2.03542 0.98490 3.08053 -1.11381 -3.14094 0.00213 0.00277 -3.13735 -3.14056 0.00102 -0.00106 3.14052 3.13184 1.03564 -1.05545 -0.00764 -2.10384 2.08825 3.14041 -0.00010 -0.00108 -3.14159 3.13952 -0.00206 -0.00217 3.13943 0.01107 -2.08934 2.11258 -3.13043 1.05235 -1.02892 -3.14051 -0.00027 3.13916 -0.00082 3.14149 0.00119 -0.00465 3.13823 -0.00125 3.13919 -3.13701 0.00343 -1.18704 0.97036 2.97490 3.03479 -1.09100 0.91355 0.88617 3.04357 -1.23507 -1.55356 1.56732 2.59614 -0.56617 0.53370 -2.62860 3.11740 -0.03148 -0.00394 3.13036 -3.11927 0.01787 0.00200 3.13915 0.00324 3.13809 -3.13106 0.00378 0.00064 -3.13815 -3.13647 0.00792 -0.00053 3.13716 -3.13536 0.00232 -0.00139 -3.13908 3.13740 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.009331 0.002763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062822e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 10 14 11 12 8 10 13 9 12 15 11 12 17 9 10 9 11 24 25 26 16 27 28 29 30 31 18 32 33 34 35 36 19 20 21 37 22 38 23 39 23 40 41 1.3635 1.4949 1.2735 1.265 1.4142 1.3815 1.4716 1.3856 1.4175 1.4749 1.4445 1.422 1.4808 1.3896 1.3614 1.4038 1.4348 1.1031 1.1006 1.1035 1.5346 1.1052 1.1047 1.0996 1.103 1.103 1.523 1.1057 1.1073 1.0998 1.1024 1.1022 1.4186 1.4181 1.4135 1.0978 1.4131 1.0963 1.414 1.0959 1.4144 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 10 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 24 24 25 1 1 1 16 16 27 5 5 5 29 29 30 14 14 14 18 18 32 6 6 6 34 34 35 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 10 13 13 12 15 15 12 17 17 10 9 11 11 7 8 8 4 7 7 6 8 8 5 6 6 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 115.4505 105.5469 127.475 126.9772 119.7439 120.6121 119.6438 127.0684 117.6134 115.3182 103.0866 105.2702 131.133 123.5962 126.0917 121.8068 112.1015 119.1861 126.8191 113.9948 121.743 127.0035 111.2534 122.0144 121.4549 116.5308 110.0467 107.7883 110.3782 110.0859 108.9192 109.6138 106.9197 107.9742 108.3329 112.0219 112.4514 108.9644 107.5015 110.0727 110.1391 110.2464 110.2023 108.6763 113.7729 108.2676 106.6311 110.7734 110.0766 107.02 107.2302 110.1167 110.0634 110.5569 110.6431 108.2376 120.5315 120.8628 118.5954 120.8469 119.5598 119.592 120.755 119.2596 119.9849 120.0677 119.9009 120.0303 120.1792 119.8698 119.9508 119.5554 120.2092 120.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 14 14 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 17 17 11 11 17 17 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 1 1 1 27 27 27 28 28 28 14 14 32 32 33 33 16 16 20 20 16 16 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 14 14 14 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 17 17 9 9 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 7 16 27 28 9 11 9 11 1 7 1 7 24 25 26 24 25 26 7 8 7 8 3 6 3 6 29 30 31 29 30 31 2 8 2 8 3 5 3 5 34 35 36 34 35 36 5 8 1 4 5 7 5 7 2 6 2 6 18 32 33 18 32 33 18 32 33 19 20 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 -176.6792 3.4023 177.5519 -61.736 56.131 -0.0882 -179.8068 179.5705 -0.1481 -179.8394 0.0892 0.4996 -179.5718 -123.0842 -3.0177 116.6685 56.5042 176.5708 -63.7431 -179.9645 0.1148 0.1547 -179.766 -179.9396 0.0622 -0.0577 179.9441 179.4563 59.3541 -60.4566 -0.4246 -120.5268 119.6625 179.9271 -0.0056 -0.0686 -180.0013 179.8834 -0.1184 -0.1209 179.8774 0.7012 -119.6377 121.1138 -179.295 60.3661 -58.8823 -179.9394 -0.0122 179.8733 -0.0489 179.9953 0.0645 -0.2592 179.81 -0.0613 179.8671 -179.7353 0.193 -68.0449 55.5644 170.4177 173.8574 -62.5333 52.32 50.7341 174.3434 -70.8033 -88.9795 89.8428 148.7833 -32.3944 30.6223 -150.5554 178.6193 -1.7983 -0.2293 179.3531 -178.726 1.0147 0.1186 179.8593 0.1865 179.7979 -179.3958 0.2156 0.0349 -179.8077 -179.7039 0.4535 -0.0289 179.7464 -179.6398 0.1354 -0.0807 -179.8559 179.7618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1961999999998 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449749 0.000000 7.054806 4.621589 0.000000 2.355947 3.096195 5.429164 0.000000 4.842639 4.151025 2.300843 3.593826 0.000000 5.867294 2.304928 2.316673 3.767965 2.441076 0.000000 2.452020 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-128.4479 -2279.1604 -2130.2201 -386.1052 -233.3475 74.8306 101.7709 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 0 296.1961999999998 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496504 0.000000 7.081071 4.720388 0.000000 2.367426 3.131920 5.470461 0.000000 4.808446 4.200328 2.347489 3.569784 0.000000 5.857729 2.375688 2.345153 3.762868 2.414932 0.000000 2.436662 4.741234 4.814431 2.300347 2.473702 4.121968 0.000000 3.521274 2.424883 4.093721 1.414155 2.437413 2.376525 2.317190 0.000000 3.491938 3.694443 3.589210 2.239682 1.385617 2.740943 1.389552 1.403800 0.000000 1.363474 4.411804 5.738388 1.381499 3.507419 4.515431 1.361400 2.226127 2.154282 0.000000 4.888709 1.273493 3.701291 2.593856 2.928104 1.444477 3.683039 1.434837 2.501699 3.641368 0.000000 5.898471 3.707867 1.265034 4.207495 1.417461 1.421985 3.740636 2.828990 2.424452 4.541809 2.566079 0.000000 2.931616 3.208249 6.649711 1.471606 4.956435 4.647875 3.715821 2.588006 3.679579 2.553405 3.254520 5.391859 0.000000 1.494948 6.811689 7.640432 3.702395 5.293721 6.813058 2.834645 4.622767 4.175351 2.417807 6.050322 6.571548 4.422626 0.000000 5.387075 5.675251 2.825363 4.706883 1.474925 3.776751 2.958871 3.786534 2.485301 4.262722 4.402920 2.500540 6.161301 5.473848 0.000000 2.434194 7.920895 9.153669 4.798022 6.810316 8.200390 4.340221 5.916522 5.642376 3.697495 7.308555 8.058227 5.142785 1.534625 7.002420 0.000000 7.266868 2.810185 2.727736 5.064139 3.744678 1.480797 5.602764 3.747897 4.220705 5.945352 2.502423 2.452706 5.718985 8.276769 4.953208 9.640388 0.000000 3.028671 8.154760 9.758785 5.160848 7.464504 8.652551 5.060921 6.354910 6.253080 4.269224 7.669692 8.632347 5.262455 2.561057 7.767696 1.523017 10.042699 0.000000 4.119800 9.071326 10.310498 6.147619 8.057168 9.393354 5.766476 7.211614 6.966823 5.196147 8.519744 9.258334 6.366283 3.405435 8.199218 2.554810 10.783115 1.418571 0.000000 3.255770 7.760881 10.042518 4.996425 7.830425 8.638391 5.517909 6.313880 6.522980 4.456425 7.492956 8.848390 4.704307 3.417112 8.372633 2.558620 9.939228 1.418116 2.439074 0.000000 5.108176 9.574588 11.074551 6.867220 8.912192 10.055567 6.746621 7.933122 7.822651 6.104155 9.137156 10.019742 6.909794 4.649884 9.140104 3.858184 11.374136 2.463010 1.413461 2.822239 0.000000 4.439413 8.342194 10.826349 5.857783 8.708442 9.354094 6.535703 7.126219 7.430290 5.487471 8.187402 9.642743 5.414525 4.658162 9.297299 3.859556 10.577316 2.461148 2.819844 1.413063 2.443948 0.000000 5.244601 9.239127 11.321346 6.742475 9.217128 10.040062 7.092830 7.897547 8.036780 6.234248 8.986542 10.202720 6.493766 5.169547 9.655449 4.372098 11.279549 2.849273 2.449475 2.450862 1.413985 1.414399 0.000000 2.909472 3.960660 7.329375 2.120254 5.562891 5.387828 4.103687 3.308786 4.260831 2.866322 4.027910 6.077652 1.103136 4.328234 6.685247 4.843035 6.458117 4.655443 5.679131 3.937327 6.055914 4.460648 5.524250 0.000000 3.987894 2.380138 6.454279 2.089637 5.101899 4.252691 4.373470 2.669882 3.994125 3.404221 2.808570 5.242415 1.100609 5.466477 6.446736 6.238605 5.100477 6.311802 7.367526 5.685565 7.820253 6.258534 7.323078 1.806150 0.000000 2.997898 3.879283 7.286467 2.124708 5.546747 5.329587 4.135363 3.278709 4.256342 2.914980 3.965755 6.037635 1.103531 4.450838 6.683443 4.994935 6.385480 5.271458 6.523140 4.675539 7.162599 5.529383 6.734059 1.795579 1.801255 0.000000 2.115695 7.018657 7.421823 4.012594 5.101449 6.795708 2.775013 4.747673 4.119119 2.694617 6.166142 6.423223 4.886563 1.105238 5.123810 2.201952 8.264833 3.521527 4.330946 4.402885 5.647014 5.702162 6.231471 5.014099 5.886347 4.798625 0.000000 2.119905 6.943211 7.363903 3.957771 5.051454 6.725496 2.743863 4.685158 4.067292 2.659543 6.094812 6.362588 4.830082 1.104658 5.093393 2.206845 8.189601 2.791214 3.203471 3.770362 4.364203 4.796676 5.046774 4.642765 5.802861 5.085171 1.798712 0.000000 6.463079 6.095826 2.305379 5.603674 2.088078 3.928025 4.027498 4.525464 3.365882 5.296714 4.857754 2.513403 7.023327 6.572415 1.099626 8.099712 4.840963 8.852782 9.248241 9.445015 10.155894 10.336870 10.671853 7.586674 7.188289 7.572531 6.201450 6.170172 0.000000 5.235233 6.141675 3.586406 4.857999 2.123362 4.406357 2.933314 4.119325 2.790112 4.241706 4.886839 3.226965 6.310432 5.175999 1.102984 6.673068 5.621016 7.623974 8.126779 8.311358 9.194140 9.358784 9.766819 6.890914 6.704088 6.663366 4.622593 4.938431 1.806986 0.000000 5.251638 6.144060 3.577442 4.869527 2.124239 4.404279 2.946808 4.127686 2.798529 4.255870 4.889864 3.222570 6.319717 5.166016 1.103041 6.656584 5.615438 7.302000 7.564035 7.993669 8.449820 8.838286 9.051221 6.671670 6.695372 6.917315 4.944743 4.585877 1.806548 1.792334 0.000000 2.610516 7.918419 9.487924 4.860536 7.170437 8.388495 4.721787 6.065968 5.945266 3.917318 7.408311 8.355520 5.010099 2.154375 7.473205 1.105676 9.795011 2.176375 3.416119 2.721931 4.602406 4.111070 4.882984 4.808281 6.104759 4.630115 2.535692 3.095523 8.567027 7.066153 7.272212 0.000000 3.375259 8.860479 9.679976 5.728889 7.336868 8.944719 4.920586 6.741510 6.287335 4.520505 8.161871 8.658004 6.193336 2.133976 7.318726 1.107289 10.409214 2.168751 2.696610 3.418834 4.089163 4.597299 4.868763 5.929220 7.285218 6.035293 2.445629 2.573717 8.395896 6.898789 6.914084 1.779137 0.000000 7.372819 2.257057 3.805619 5.049967 4.503295 2.089759 6.021342 3.902753 4.694634 6.123982 2.486740 3.359546 5.422151 8.524757 5.828683 9.794551 1.099789 10.108456 10.913614 9.850641 11.431363 10.420684 11.201081 6.151131 4.636555 6.072201 8.595039 8.513605 5.834033 6.453502 6.446085 9.876080 10.643290 0.000000 7.834540 3.561632 2.703891 5.700308 4.068768 2.128595 6.071647 4.372817 4.701652 6.507019 3.227748 2.738473 6.400717 8.789422 5.125364 10.180957 1.102393 10.714006 11.499199 10.665437 12.177986 11.393757 12.131028 7.236691 5.815251 6.938089 8.648301 8.759867 4.874625 5.668629 5.939124 10.282139 10.903230 1.810039 0.000000 7.838348 3.575864 2.684595 5.707084 4.059122 2.127779 6.068535 4.377857 4.698583 6.509335 3.236144 2.726688 6.410277 8.773781 5.112058 10.160963 1.102200 10.479960 11.100727 10.414854 11.620049 10.966962 11.558659 7.028897 5.809176 7.181677 8.813424 8.555956 4.860976 5.930927 5.649166 10.416171 10.902244 1.810824 1.786236 0.000000 4.504708 9.577312 10.324869 6.601524 8.071882 9.645637 5.831008 7.546321 7.099361 5.495793 8.901582 9.349063 7.022478 3.468763 8.014618 2.757270 11.069502 2.180337 1.097750 3.435621 2.176093 3.917550 3.441163 6.439177 8.037602 7.185204 4.216676 3.109781 9.040990 7.882719 7.317595 3.737167 2.489347 11.302401 11.736107 11.354739 0.000000 2.976888 7.229037 9.829182 4.539377 7.650161 8.280378 5.371934 5.929285 6.289706 4.167714 7.054470 8.599032 4.055485 3.478493 8.314215 2.757732 9.546280 2.175484 3.432337 1.096314 3.918546 2.178784 3.443586 3.398146 5.038407 3.833753 4.337709 4.076782 9.382640 8.205437 8.076681 2.522103 3.746507 9.391010 10.225042 10.117771 4.341315 0.000000 6.033278 10.403718 11.637957 7.752116 9.527572 10.758531 7.460926 8.730296 8.529120 6.951183 9.922098 10.644637 7.875194 5.454941 9.646798 4.731603 12.066805 3.452615 2.177895 3.918116 1.095897 3.438720 2.179759 7.016154 8.757432 8.188457 6.403548 5.020148 10.623456 9.737391 8.866403 5.548878 4.788044 12.170021 12.886996 12.235565 2.501866 5.014426 0.000000 5.004749 8.303884 11.214207 6.102990 9.185867 9.566444 7.119031 7.389134 7.880085 5.966959 8.317032 10.005571 5.407486 5.467991 9.909954 4.734585 10.699577 3.450957 3.915815 2.177274 3.438202 1.095984 2.179348 4.402721 6.130427 5.494257 6.490561 5.678827 10.928996 10.012335 9.515624 4.815524 5.548651 10.431285 11.540441 11.110819 5.013513 2.506814 4.346217 0.000000 6.236056 9.847231 12.050216 7.552654 10.027711 10.730205 8.009311 8.670352 8.873652 7.151376 9.671953 10.946777 7.216194 6.229713 10.499216 5.467814 11.905306 3.944995 3.443422 3.444527 2.181534 2.182183 1.095724 6.185032 7.954334 7.512189 7.302439 6.050048 11.485190 10.680586 9.863171 5.959061 5.944151 11.780601 12.805402 12.129140 4.346479 4.349607 2.513761 2.513326 0.000000 0.5642681 0.1121507 0.1018656 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= 247 249 249 249 249 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 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= 15225 NPrTT= 78352 LenC2= 12559 LenP2D= 39177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.13D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1063.39964619842 -1063.09824351048 0.301402687940 -1063.71900921364 -0.620765703156 -1063.81388212498 -0.094872911340 -1063.83929948250 -0.025417357521 -1063.84763312156 -0.008333639057 -1063.84851562942 -0.000882507865 -1063.84857268665 -0.000057057226 -1063.84858796652 -0.000015279878 -1063.84877741683 -0.000189450304 -1063.84878073158 -0.000003314753 -1063.84877882487 0.000001906717 -1063.84878251545 -0.000003690589 -1063.84878264563 -0.000000130174 -1063.84878265031 -0.000000004680 -1063.84878265045 -0.000000000141 -1063.84878265046 -0.000000000015 -1063.84878265050 -0.000000000039 -1063.84878265 18 1.059407764487e+03 -6.181359379173e+03 2.208000208075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 1.74356870e+00 -3.93111145e-01 3.81250622e-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 7 7 7 7 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 1 1 1 1 -0.002332058 0.001700849 -0.000736527 -0.004741492 0.076572725 0.026495182 -0.056726779 -0.026755241 -0.025768269 -0.008528078 -0.009897103 -0.005386145 0.005015903 -0.000814531 0.000989048 -0.001820031 -0.006575565 -0.002933244 0.007235898 0.008856530 0.005236065 0.000223522 -0.011864550 -0.004367648 0.001057130 0.020221679 0.007748488 -0.027324101 -0.000956231 -0.008750998 0.004704285 -0.063802513 -0.021945733 0.050300806 0.020457654 0.021694002 0.001846955 0.010990177 0.004453987 -0.001895708 0.004480264 0.007548159 -0.001575766 -0.001201016 -0.000994586 0.008233456 -0.007881945 0.012464079 -0.000237842 0.001804291 0.000521740 -0.001830988 -0.004409297 0.008644951 0.002216651 -0.002373541 0.000870493 -0.005693410 0.003655462 -0.000219043 0.009980669 -0.005106013 -0.002287786 -0.002693484 0.008207246 -0.005918124 0.006361951 0.003997710 -0.007254220 0.000293357 -0.001485640 0.000411914 0.004178868 -0.008795864 -0.001868956 0.000700564 -0.000972442 -0.001067567 0.000098334 -0.001541600 -0.001200361 0.001371035 -0.002935680 0.001235782 0.002731537 0.005972684 0.003025977 0.000427852 0.001141262 0.000209262 0.000214876 0.001085848 0.000900714 -0.003950080 -0.005573743 -0.004219455 0.000884797 0.001168691 -0.003973861 0.005050513 -0.005413059 -0.000483118 0.000960127 -0.001357437 -0.000789461 0.000756591 -0.001734180 0.000201445 0.000610391 -0.004691488 0.003641614 -0.002673780 0.001871072 0.001152264 0.004293818 -0.001944821 -0.001168916 -0.001067231 0.003984949 -0.002501881 0.003340943 0.001914407 -0.003609267 0.076572725 0.013539124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.86521896096 -1063.86524406828 -0.000025107316 -1063.86527256661 -0.000028498332 -1063.86527233453 0.000000232081 -1063.86527325405 -0.000000919524 -1063.86527492759 -0.000001673537 -1063.86527542686 -0.000000499272 -1063.86527543548 -0.000000008617 -1063.86527543561 -0.000000000131 -1063.86527543571 -0.000000000100 -1063.86527543575 -0.000000000042 -1063.86527544 11 1.058893920052e+03 -6.188651498863e+03 2.211911908274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824930 -18.741668 -18.740314 -14.078306 -14.065360 -14.054848 -14.011942 -10.037083 -10.032788 -10.016235 -9.986137 -9.973283 -9.951338 -9.941467 -9.931634 -9.923298 -9.921122 -9.918955 -9.912777 -9.912208 -9.912103 -9.911516 -9.910119 -1.021265 -0.980771 -0.953591 -0.945093 -0.892269 -0.854931 -0.835428 -0.785796 -0.740015 -0.720296 -0.679925 -0.678992 -0.670585 -0.660002 -0.647552 -0.610683 -0.586597 -0.577519 -0.553229 -0.540052 -0.529589 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0.377549 0.379288 0.384774 0.391244 0.394545 0.403101 0.405032 0.414061 0.422706 0.424365 0.430169 0.434733 0.444216 0.454590 0.465623 0.473216 0.475915 0.481559 0.492697 0.494263 0.515172 0.525501 0.528289 0.536470 0.543812 0.591839 0.593927 0.603327 0.607323 0.623167 0.626558 0.640696 0.649610 0.658829 0.675561 0.691835 0.707028 0.726487 0.733601 0.764964 0.776833 0.780358 0.793162 0.807546 0.812493 0.822012 0.856028 0.861597 0.869239 0.879655 0.885007 0.892783 0.901988 0.908859 0.917772 0.921529 0.940666 0.958385 0.968123 0.980453 1.005465 1.020318 1.025179 1.030552 1.055422 1.063088 1.071673 1.087750 1.093716 1.101144 1.106392 1.112564 1.125388 1.146154 1.155896 1.165550 1.168681 1.193294 1.221110 1.237363 1.253517 1.278508 1.293621 1.336070 1.359150 1.431848 1.448545 1.452745 1.493434 1.539622 1.680594 1.714685 1.755056 22.304819 22.322621 22.395519 22.458364 22.496714 22.536079 22.548078 22.552989 22.554885 22.566041 22.601800 22.631435 22.658157 22.668493 22.705404 22.771842 31.473272 31.492188 31.501397 31.568075 41.518943 41.554832 41.568073 29.115824 29.117696 29.117583 22.045080 22.044934 22.045746 22.046372 15.959066 15.955433 15.956682 15.952970 15.958907 15.951693 15.957113 15.957098 15.956005 15.955893 15.957010 15.955917 15.955486 15.955587 15.956337 15.954989 2.361835 2.188712 2.232766 2.382215 2.199658 2.204884 2.052210 1.480099 1.594727 1.698975 1.618903 1.660203 1.583442 1.773968 1.696981 1.731340 1.722936 1.743190 1.434671 1.661462 1.534444 1.501641 1.726728 1.717318 1.086229 1.498105 1.191180 1.178020 1.166124 1.581761 1.383269 1.360340 1.634509 1.192678 1.468177 1.214707 1.507590 1.351755 1.512664 1.905763 1.278081 1.357867 1.441870 1.296863 1.498314 1.724201 1.652583 1.331904 1.625822 1.367777 1.510028 1.791562 1.941477 1.899721 2.348490 1.167136 2.011635 1.216847 2.451398 1.967777 2.100480 1.396909 1.404690 2.228484 2.199716 2.223561 1.806839 1.591650 1.572894 2.227318 1.641494 1.259199 1.517731 1.597440 1.279318 1.677060 1.223388 1.274880 1.547427 1.328806 1.173476 1.384553 1.664128 1.743455 1.287876 1.656734 1.054755 1.822514 0.961584 1.250528 1.406890 1.078520 1.576756 1.578996 1.422498 1.989912 1.496218 1.396843 1.631541 1.159879 1.220569 1.657113 1.311858 1.604483 1.639745 1.215240 1.627762 1.710137 1.566837 1.629646 1.560582 1.626052 1.664143 1.744668 1.341769 1.757273 1.530180 2.650990 1.702785 1.672922 1.605840 2.631981 2.032607 2.180786 1.804125 1.897046 1.697799 2.167761 1.875014 1.560828 1.739347 2.234327 1.583920 1.645221 1.717794 1.828174 2.371395 1.774822 2.131284 1.962837 2.947864 1.956222 2.129781 2.620812 2.418707 1.890478 1.787250 2.255397 2.024421 2.626245 3.256617 2.481891 2.202176 2.364350 2.296099 2.250162 2.305833 2.839517 1.964285 2.602846 1.893073 2.216926 2.337961 2.429218 2.794680 2.337062 2.460121 2.638121 2.673975 2.639723 2.853278 2.617695 2.529775 2.732357 2.887439 2.770191 2.947561 2.931055 2.958747 2.841960 2.918095 2.917185 3.007195 2.879567 2.886795 2.818860 2.704827 2.731086 2.930741 3.044274 2.732799 2.752803 2.575204 2.577270 2.544618 2.731460 2.698294 2.600323 2.599658 2.816528 2.725593 2.901383 2.718192 2.807729 2.802407 2.659061 2.943092 2.893069 2.908452 2.880229 2.839366 2.977619 3.823413 4.026731 4.038075 3.008923 4.346863 5.195181 5.212359 5.384043 57.406634 57.403111 57.403554 57.398838 57.407342 57.393043 57.405807 57.401186 57.392916 57.395473 57.400948 57.397782 57.383633 57.395832 57.396351 57.382171 80.073260 80.072035 80.072224 80.069542 105.843552 105.844563 105.842876 1.058893920052D+03 PT9516.300S Sun Dec 3 10:40:42 2017 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 N N N N 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 H H H H -0.238640 -0.255290 -0.234547 -0.207756 -0.180883 -0.232511 -0.127464 0.094994 0.104801 0.217739 0.178614 0.209337 -0.644631 -0.280202 -0.617897 -0.568759 -0.606741 0.477409 -0.458393 -0.374123 -0.217158 -0.231236 -0.248819 0.238398 0.298080 0.242877 0.244212 0.251311 0.271263 0.243327 0.244379 0.241152 0.213473 0.268839 0.247599 0.247839 0.238687 0.256752 0.230295 0.229855 0.233818 0.00000 -14.05485 -14.01194 -10.03708 -10.03279 -10.01624 -9.98614 -9.97328 -9.95134 -9.94147 -9.93163 -9.92330 -9.92112 -9.91895 -9.91278 -9.91221 -9.91210 -9.91152 -9.91012 -1.02126 -0.98077 -0.95359 -0.94509 -0.89227 -0.85493 -0.83543 -0.78580 -0.74002 -0.72030 -0.67993 -0.67899 -0.67058 -0.66000 -0.64755 -0.61068 -0.58660 -0.57752 -0.55323 -0.54005 -0.52959 -0.52631 -0.48986 -0.47774 -0.46975 -0.46120 -0.45854 -0.44043 -0.42594 -0.42032 -0.41345 -0.40799 -0.40371 -0.40267 -0.38782 -0.37903 -0.37834 -0.37644 -0.37151 -0.36359 -0.36292 -0.35313 -0.35127 -0.34391 -0.34114 -0.33919 -0.32864 -0.32002 -0.31128 -0.30392 -0.29902 -0.27108 -0.25576 -0.23846 -0.23482 -0.23163 -0.22785 -0.22632 -0.21082 -0.18695 -0.06313 -0.04465 -0.04373 -0.02447 -0.00129 0.02492 0.06566 0.07255 0.07668 0.07912 0.08430 0.08809 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1.10639 1.11256 1.12539 1.14615 1.15590 1.16555 1.16868 1.19329 1.22111 1.23736 1.25352 1.27851 1.29362 1.33607 1.35915 1.43185 1.44854 1.45275 1.49343 1.53962 1.68059 1.71469 1.75506 22.30482 22.32262 22.39552 22.45836 22.49671 22.53608 22.54808 22.55299 22.55488 22.56604 22.60180 22.63144 22.65816 22.66849 22.70540 22.77184 31.47327 31.49219 31.50140 31.56808 41.51894 41.55483 41.56807 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 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0.25472 0.51570 0.25114 0.51600 0.25757 0.51611 0.25751 0.51574 0.25439 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 N N N N 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 H H H H -0.243893 -0.290000 -0.273025 -0.209014 -0.158222 -0.220714 -0.112462 0.131599 0.092063 0.219220 0.161896 0.210786 -0.635427 -0.251948 -0.615574 -0.583901 -0.601117 0.483958 -0.411806 -0.372506 -0.223439 -0.231251 -0.240034 0.246868 0.295825 0.240709 0.235639 0.242202 0.273157 0.243729 0.244321 0.229976 0.211631 0.268505 0.248438 0.248989 0.228977 0.233161 0.226431 0.226380 0.229874 0.00000 1.96895429e+00 -5.66172352e-01 4.37422196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0046 -1.4391 1.1118 5.3247 -149.4022 -129.9558 -130.4223 -1.5448 -5.2538 -1.6346 -12.8088 6.6376 6.1711 -1.5448 -5.2538 -1.6346 92.6125 -36.7953 0.7864 56.4913 30.9616 -14.8877 21.8507 1.5511 0.3101 10.6431 -12042.9139 -1884.2231 -712.8070 -315.6159 -508.5566 192.8635 -25.0317 -84.3688 -29.8663 -2143.3723 -1912.6141 -418.9280 -126.5070 -16.3033 -7.9426 0 -1063.8652754 4.096E-9 1.115E-5 -9.5230178,4.9349228,4.5880951,-1.148528,-3.9060574,-1.2152667 C01 [X(C16H18N4O3)] 1.9689543 -0.5661724 0.4374222 @ -0.000006231 -0.000036429 0.000041354 -0.000001460 -0.000017339 0.000006261 -0.000021820 -0.000019303 -0.000004005 -0.000011200 -0.000009414 0.000003895 0.000003219 0.000000502 0.000005625 -0.000005524 -0.000026062 0.000003865 -0.000004676 0.000001907 0.000015592 0.000012417 0.000003970 0.000005769 0.000002565 -0.000015512 -0.000007693 0.000006162 0.000010383 -0.000025696 -0.000001307 0.000023248 -0.000014686 0.000014376 0.000052200 -0.000002056 0.000004668 0.000008034 -0.000009646 -0.000019195 0.000039921 -0.000003457 -0.000000886 -0.000005943 0.000002774 -0.000001913 -0.000006726 -0.000010456 -0.000003179 0.000001155 0.000012009 0.000014041 0.000004803 0.000003050 -0.000005144 -0.000008505 0.000006504 0.000000677 0.000005515 -0.000011349 0.000003970 0.000014162 0.000001904 -0.000011780 -0.000000244 0.000017291 0.000009080 -0.000005114 -0.000009334 0.000002437 -0.000001281 0.000003054 -0.000000937 -0.000003435 0.000002136 0.000000355 -0.000000279 -0.000002185 0.000009413 -0.000003855 -0.000003236 0.000007254 -0.000006606 -0.000008679 0.000002149 0.000002340 -0.000003278 0.000002078 0.000003251 -0.000001205 -0.000001873 0.000000402 -0.000004964 0.000006726 0.000000346 0.000001279 -0.000011049 -0.000006017 0.000003269 0.000002477 -0.000001144 -0.000003066 0.000003577 -0.000006338 -0.000006327 0.000000796 0.000006861 -0.000005701 -0.000000753 0.000001584 -0.000002797 -0.000001159 -0.000001610 0.000002820 -0.000001370 -0.000002511 -0.000000832 0.000002707 0.000001296 -0.000000723 0.000000313 0.000001787 0.000002921 296.1961999999998 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223570 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23218.inp" -scrdir="/scratch/" chk=000223570-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 000223570 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 14 14 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000062 0.000017 0.072482 0.023636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.412826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.9803851038 266 624 266 83 83 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 0 296.1961999999998 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496504 0.000000 7.081071 4.720388 0.000000 2.367425 3.131920 5.470462 0.000000 4.808446 4.200327 2.347489 3.569785 0.000000 5.857729 2.375687 2.345153 3.762868 2.414932 0.000000 2.436661 4.741233 4.814431 2.300346 2.473703 4.121969 0.000000 3.521273 2.424883 4.093721 1.414155 2.437413 2.376526 2.317190 0.000000 3.491938 3.694443 3.589210 2.239682 1.385617 2.740943 1.389553 1.403800 0.000000 1.363473 4.411804 5.738388 1.381499 3.507420 4.515432 1.361401 2.226127 2.154283 0.000000 4.888709 1.273493 3.701291 2.593856 2.928104 1.444477 3.683039 1.434837 2.501698 3.641369 0.000000 5.898471 3.707867 1.265034 4.207495 1.417461 1.421986 3.740636 2.828990 2.424452 4.541810 2.566078 0.000000 2.931616 3.208250 6.649712 1.471607 4.956436 4.647875 3.715821 2.588007 3.679580 2.553405 3.254521 5.391860 0.000000 1.494948 6.811690 7.640432 3.702395 5.293722 6.813059 2.834645 4.622766 4.175352 2.417807 6.050322 6.571548 4.422626 0.000000 5.387074 5.675250 2.825363 4.706883 1.474925 3.776751 2.958871 3.786533 2.485300 4.262722 4.402919 2.500540 6.161301 5.473848 0.000000 2.434194 7.920895 9.153669 4.798022 6.810317 8.200391 4.340221 5.916522 5.642376 3.697494 7.308555 8.058227 5.142785 1.534625 7.002419 0.000000 7.266868 2.810185 2.727737 5.064140 3.744678 1.480797 5.602764 3.747897 4.220704 5.945353 2.502423 2.452706 5.718986 8.276770 4.953208 9.640388 0.000000 3.028672 8.154760 9.758785 5.160847 7.464505 8.652552 5.060921 6.354910 6.253081 4.269224 7.669692 8.632347 5.262454 2.561057 7.767696 1.523017 10.042699 0.000000 4.119800 9.071326 10.310498 6.147618 8.057168 9.393354 5.766475 7.211613 6.966823 5.196147 8.519744 9.258334 6.366283 3.405435 8.199218 2.554810 10.783115 1.418571 0.000000 3.255771 7.760882 10.042518 4.996425 7.830426 8.638392 5.517909 6.313880 6.522981 4.456425 7.492957 8.848391 4.704308 3.417113 8.372633 2.558621 9.939228 1.418116 2.439074 0.000000 5.108176 9.574589 11.074550 6.867220 8.912192 10.055567 6.746620 7.933122 7.822651 6.104155 9.137156 10.019742 6.909794 4.649884 9.140103 3.858185 11.374136 2.463010 1.413461 2.822239 0.000000 4.439414 8.342194 10.826349 5.857783 8.708442 9.354094 6.535702 7.126219 7.430290 5.487470 8.187402 9.642743 5.414525 4.658163 9.297299 3.859557 10.577316 2.461148 2.819844 1.413062 2.443948 0.000000 5.244602 9.239128 11.321346 6.742476 9.217129 10.040063 7.092830 7.897548 8.036781 6.234248 8.986543 10.202721 6.493766 5.169548 9.655450 4.372099 11.279549 2.849274 2.449475 2.450862 1.413986 1.414399 0.000000 2.909473 3.960660 7.329375 2.120254 5.562891 5.387828 4.103687 3.308787 4.260831 2.866322 4.027910 6.077653 1.103137 4.328234 6.685246 4.843036 6.458117 4.655443 5.679131 3.937327 6.055914 4.460648 5.524250 0.000000 3.987894 2.380139 6.454279 2.089637 5.101900 4.252692 4.373470 2.669882 3.994125 3.404221 2.808571 5.242415 1.100609 5.466478 6.446736 6.238605 5.100478 6.311802 7.367525 5.685565 7.820252 6.258534 7.323078 1.806150 0.000000 2.997897 3.879283 7.286467 2.124707 5.546747 5.329587 4.135362 3.278709 4.256342 2.914979 3.965756 6.037635 1.103531 4.450838 6.683442 4.994934 6.385480 5.271458 6.523139 4.675539 7.162598 5.529383 6.734060 1.795579 1.801255 0.000000 2.115695 7.018657 7.421823 4.012594 5.101449 6.795708 2.775013 4.747672 4.119119 2.694617 6.166142 6.423223 4.886563 1.105238 5.123810 2.201951 8.264833 3.521527 4.330946 4.402886 5.647014 5.702162 6.231471 5.014100 5.886347 4.798625 0.000000 2.119905 6.943212 7.363904 3.957770 5.051455 6.725496 2.743863 4.685158 4.067292 2.659544 6.094812 6.362589 4.830083 1.104658 5.093393 2.206845 8.189602 2.791214 3.203470 3.770362 4.364202 4.796676 5.046774 4.642765 5.802861 5.085170 1.798712 0.000000 6.463078 6.095825 2.305379 5.603673 2.088078 3.928026 4.027498 4.525464 3.365882 5.296714 4.857753 2.513403 7.023328 6.572415 1.099626 8.099711 4.840964 8.852782 9.248240 9.445015 10.155893 10.336870 10.671853 7.586674 7.188289 7.572531 6.201450 6.170172 0.000000 5.235233 6.141675 3.586407 4.857999 2.123362 4.406358 2.933315 4.119325 2.790112 4.241706 4.886839 3.226966 6.310432 5.175999 1.102985 6.673068 5.621017 7.623974 8.126779 8.311359 9.194139 9.358784 9.766819 6.890914 6.704089 6.663365 4.622593 4.938431 1.806987 0.000000 5.251638 6.144060 3.577442 4.869527 2.124239 4.404279 2.946808 4.127686 2.798529 4.255870 4.889863 3.222570 6.319717 5.166016 1.103041 6.656584 5.615438 7.302000 7.564035 7.993669 8.449820 8.838286 9.051221 6.671670 6.695372 6.917314 4.944743 4.585878 1.806547 1.792334 0.000000 2.610517 7.918419 9.487924 4.860536 7.170438 8.388496 4.721787 6.065967 5.945267 3.917318 7.408311 8.355520 5.010099 2.154375 7.473205 1.105676 9.795011 2.176375 3.416119 2.721932 4.602407 4.111071 4.882985 4.808282 6.104759 4.630115 2.535693 3.095523 8.567027 7.066152 7.272212 0.000000 3.375259 8.860479 9.679975 5.728888 7.336868 8.944719 4.920585 6.741510 6.287335 4.520504 8.161870 8.658004 6.193336 2.133976 7.318725 1.107289 10.409213 2.168751 2.696610 3.418835 4.089164 4.597299 4.868763 5.929220 7.285217 6.035293 2.445629 2.573716 8.395895 6.898788 6.914084 1.779136 0.000000 7.372818 2.257056 3.805619 5.049967 4.503294 2.089758 6.021341 3.902752 4.694633 6.123981 2.486740 3.359545 5.422151 8.524756 5.828682 9.794550 1.099788 10.108455 10.913613 9.850641 11.431363 10.420683 11.201082 6.151130 4.636555 6.072200 8.595038 8.513604 5.834033 6.453502 6.446084 9.876079 10.643289 0.000000 7.834540 3.561631 2.703891 5.700308 4.068768 2.128594 6.071647 4.372817 4.701651 6.507019 3.227748 2.738472 6.400718 8.789422 5.125363 10.180957 1.102393 10.714006 11.499199 10.665438 12.177986 11.393756 12.131029 7.236691 5.815251 6.938089 8.648301 8.759867 4.874625 5.668630 5.939123 10.282139 10.903230 1.810039 0.000000 7.838348 3.575863 2.684595 5.707084 4.059121 2.127778 6.068535 4.377857 4.698582 6.509336 3.236143 2.726688 6.410278 8.773781 5.112058 10.160963 1.102199 10.479960 11.100727 10.414854 11.620048 10.966962 11.558659 7.028897 5.809176 7.181677 8.813423 8.555957 4.860976 5.930928 5.649165 10.416171 10.902244 1.810824 1.786236 0.000000 4.504709 9.577312 10.324869 6.601524 8.071882 9.645638 5.831007 7.546321 7.099361 5.495793 8.901582 9.349063 7.022478 3.468763 8.014617 2.757270 11.069502 2.180337 1.097751 3.435621 2.176092 3.917550 3.441163 6.439177 8.037602 7.185203 4.216676 3.109781 9.040989 7.882719 7.317595 3.737167 2.489347 11.302401 11.736106 11.354739 0.000000 2.976888 7.229038 9.829182 4.539377 7.650162 8.280379 5.371934 5.929285 6.289706 4.167714 7.054471 8.599032 4.055485 3.478494 8.314215 2.757733 9.546280 2.175484 3.432337 1.096314 3.918546 2.178784 3.443586 3.398146 5.038407 3.833752 4.337709 4.076782 9.382640 8.205437 8.076681 2.522104 3.746507 9.391010 10.225042 10.117771 4.341315 0.000000 6.033278 10.403718 11.637957 7.752116 9.527572 10.758531 7.460926 8.730296 8.529121 6.951183 9.922098 10.644638 7.875194 5.454942 9.646798 4.731603 12.066805 3.452616 2.177896 3.918116 1.095898 3.438720 2.179758 7.016154 8.757432 8.188457 6.403549 5.020148 10.623456 9.737391 8.866403 5.548879 4.788044 12.170020 12.886996 12.235565 2.501866 5.014426 0.000000 5.004749 8.303884 11.214206 6.102990 9.185867 9.566444 7.119030 7.389133 7.880085 5.966958 8.317032 10.005571 5.407485 5.467991 9.909954 4.734586 10.699576 3.450956 3.915814 2.177273 3.438202 1.095984 2.179348 4.402720 6.130426 5.494256 6.490561 5.678826 10.928995 10.012335 9.515624 4.815524 5.548651 10.431284 11.540440 11.110819 5.013513 2.506813 4.346217 0.000000 6.236057 9.847232 12.050217 7.552654 10.027712 10.730206 8.009311 8.670353 8.873652 7.151376 9.671953 10.946777 7.216194 6.229713 10.499216 5.467815 11.905307 3.944995 3.443423 3.444527 2.181535 2.182183 1.095724 6.185032 7.954334 7.512189 7.302439 6.050048 11.485190 10.680586 9.863172 5.959061 5.944152 11.780601 12.805402 12.129141 4.346479 4.349607 2.513761 2.513327 0.000000 C16H18N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:13,15,17,23,21,22,19,20,16,14,18,8,9,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:41OO1O1NNNN2C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s1;s5;s14;s6;s16;s18;s18;s19;s20;s21s22;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5642680 0.1121507 0.1018656 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= 15225 NPrTT= 78352 LenC2= 12559 LenP2D= 39177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.13D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1063.41361770536 -1062.98465136972 0.428966335637 -1063.71821237823 -0.733561008510 -1063.83069021990 -0.112477841671 -1063.85402373407 -0.023333514166 -1063.86389006721 -0.009866333142 -1063.86516733941 -0.001277272200 -1063.86524514400 -0.000077804591 -1063.86526657990 -0.000021435899 -1063.86525449687 0.000012083031 -1063.86525346847 0.000001028404 -1063.86525535156 -0.000001883092 -1063.86525743030 -0.000002078737 -1063.86525784262 -0.000000412321 -1063.86525785013 -0.000000007512 -1063.86525785041 -0.000000000284 -1063.86525785045 -0.000000000033 -1063.86525785050 -0.000000000059 -1063.86525785 18 1.058894086278e+03 -6.188651849307e+03 2.211912120074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 402652504 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= 700000000 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= 1.52D-14 1.00D-09 XBig12= 5.25D+02 1.30D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.67D+02 2.85D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.72D-01 8.15D-02. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.44D-04 1.72D-03. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.92D-08 1.98D-05. 16 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.54D-12 4.94D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.90D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.223 1.020 223.781 -1.190 -2.014 144.103 407.787 6.154 493.568 -1.555 -14.505 259.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5209.100S Sun Dec 3 11:02:34 2017 -18.82493 -18.74166 -18.74032 -14.07831 -14.06536 -14.05485 -14.01194 -10.03708 -10.03279 -10.01623 -9.98613 -9.97328 -9.95133 -9.94147 -9.93163 -9.92329 -9.92112 -9.91895 -9.91277 -9.91220 -9.91210 -9.91151 -9.91012 -1.02126 -0.98077 -0.95359 -0.94509 -0.89227 -0.85493 -0.83543 -0.78579 -0.74001 -0.72029 -0.67992 -0.67899 -0.67058 -0.66000 -0.64755 -0.61068 -0.58660 -0.57752 -0.55323 -0.54005 -0.52959 -0.52631 -0.48986 -0.47774 -0.46975 -0.46120 -0.45854 -0.44043 -0.42594 -0.42032 -0.41345 -0.40799 -0.40371 -0.40267 -0.38782 -0.37902 -0.37834 -0.37644 -0.37151 -0.36359 -0.36292 -0.35313 -0.35127 -0.34391 -0.34114 -0.33919 -0.32864 -0.32002 -0.31127 -0.30391 -0.29901 -0.27108 -0.25576 -0.23846 -0.23482 -0.23163 -0.22784 -0.22632 -0.21081 -0.18695 -0.06313 -0.04465 -0.04373 -0.02447 -0.00129 0.02492 0.06567 0.07255 0.07668 0.07912 0.08431 0.08810 0.09052 0.09716 0.10642 0.10915 0.11063 0.12242 0.12813 0.13205 0.13810 0.13940 0.14046 0.14755 0.15074 0.15914 0.16188 0.16796 0.17082 0.17420 0.17864 0.18237 0.18329 0.18915 0.19868 0.19991 0.20425 0.21065 0.21423 0.22011 0.23373 0.23732 0.24119 0.24734 0.25497 0.26063 0.26527 0.26908 0.27100 0.27727 0.27768 0.28343 0.28845 0.29832 0.30482 0.30915 0.32083 0.32457 0.32763 0.32898 0.34036 0.34554 0.34617 0.35432 0.36112 0.36279 0.36553 0.37755 0.37929 0.38480 0.39125 0.39455 0.40313 0.40509 0.41407 0.42272 0.42438 0.43017 0.43475 0.44421 0.45458 0.46564 0.47323 0.47592 0.48156 0.49270 0.49428 0.51517 0.52550 0.52829 0.53647 0.54381 0.59185 0.59393 0.60333 0.60732 0.62317 0.62656 0.64069 0.64961 0.65880 0.67555 0.69184 0.70703 0.72649 0.73360 0.76496 0.77682 0.78036 0.79316 0.80755 0.81249 0.82199 0.85603 0.86160 0.86923 0.87966 0.88500 0.89278 0.90199 0.90886 0.91778 0.92153 0.94068 0.95839 0.96813 0.98046 1.00548 1.02032 1.02516 1.03054 1.05546 1.06309 1.07167 1.08775 1.09372 1.10115 1.10640 1.11258 1.12540 1.14615 1.15591 1.16556 1.16868 1.19330 1.22112 1.23735 1.25352 1.27851 1.29363 1.33607 1.35916 1.43186 1.44854 1.45275 1.49344 1.53961 1.68058 1.71470 1.75507 22.30482 22.32263 22.39552 22.45836 22.49671 22.53608 22.54808 22.55299 22.55489 22.56604 22.60181 22.63144 22.65816 22.66850 22.70541 22.77185 31.47327 31.49219 31.50140 31.56808 41.51895 41.55483 41.56808 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 N N N N 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 H H H H -0.243876 -0.290061 -0.272993 -0.209021 -0.158211 -0.220782 -0.112432 0.131632 0.092086 0.219213 0.161954 0.210745 -0.635442 -0.251922 -0.615613 -0.584006 -0.601110 0.484030 -0.411799 -0.372479 -0.223471 -0.231242 -0.240042 0.246874 0.295821 0.240722 0.235646 0.242178 0.273168 0.243742 0.244330 0.229993 0.211649 0.268501 0.248434 0.248987 0.228966 0.233142 0.226439 0.226368 0.229882 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 O O O N N N N C C C C C C C C C C C C C C C C -0.243876 -0.290061 -0.272993 -0.209021 -0.158211 -0.220782 -0.112432 0.131632 0.092086 0.219213 0.161954 0.210745 0.147975 0.225902 0.145626 -0.142364 0.164812 0.484030 -0.182833 -0.139337 0.002968 -0.004874 -0.010160 0.00000 -1.98086331e+00 -5.25262556e-01 -4.34741775e-01 2.64223142e+02 1.02041485e+00 2.23780836e+02 -1.18977564e+00 -2.01439126e+00 1.44103281e+02 -7.5947 -3.8782 -2.4982 -0.0004 0.0002 0.0005 10.6498 13.4819 21.2497 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 10.1824 13.1452 21.0845 54.1400 78.8285 80.9126 103.0230 105.1054 112.0394 117.5024 132.3498 136.6467 161.3327 192.7921 213.7650 232.7747 249.6629 276.0449 297.3816 321.4666 337.1933 347.4801 367.4076 369.0899 388.8264 402.9628 422.5148 451.6589 491.0541 496.1476 553.4904 581.0830 617.5708 628.4038 642.1473 685.4634 702.8362 704.2487 722.2247 733.0584 749.8275 755.7218 767.3667 795.6970 853.2428 865.1092 913.8227 951.8427 956.8361 964.5397 975.8781 987.2322 992.9805 995.4075 1027.7582 1031.0556 1050.3210 1055.1444 1091.5382 1129.9823 1131.3186 1132.7063 1165.5137 1172.8115 1185.1647 1188.2467 1196.5604 1215.3287 1217.3639 1228.4439 1232.7514 1265.2096 1298.0864 1326.8947 1337.1324 1347.3540 1366.7271 1383.3563 1398.0381 1413.0653 1427.3401 1440.9981 1446.4754 1457.7145 1463.4554 1470.6860 1474.1602 1477.5357 1481.0478 1483.3723 1485.2013 1485.8046 1503.0817 1508.2460 1578.3487 1594.5854 1615.3968 1616.4094 1650.9741 2997.3172 2998.4101 3005.3893 3009.6850 3011.0905 3055.7800 3082.2129 3090.3491 3094.0548 3102.5745 3112.9636 3122.9173 3123.3471 3135.9199 3137.2237 3137.5483 3146.6532 3164.0296 5.0634 4.2822 4.7463 4.6570 2.4168 4.5322 4.2784 1.3036 1.0771 1.2563 2.8343 3.9522 3.3056 3.3136 3.8322 5.1753 7.2554 3.3649 3.2295 6.8214 2.7383 3.2417 2.8913 8.3698 8.9928 2.8112 7.2746 6.1312 4.2312 5.5619 4.6370 4.0274 6.2083 4.8868 10.6488 11.4135 11.0003 1.7708 7.1585 11.2178 4.6153 2.9882 1.9655 4.8337 1.2545 3.9234 1.4370 2.7237 5.4998 2.4146 1.4017 3.0125 3.1430 1.3988 2.1135 2.5990 3.0904 2.3199 1.6362 1.3016 1.2975 1.2977 2.5520 1.0609 1.2050 1.1179 3.1949 2.5922 3.7207 2.7440 1.2023 6.3370 6.4434 1.2979 1.4954 1.4044 5.6869 7.5907 2.0988 1.3028 1.2636 2.1533 2.2369 1.1197 1.4553 1.1914 1.0454 1.0731 1.0447 1.0905 2.2665 1.1564 2.3476 2.6029 7.5631 6.0575 6.1873 10.8233 9.9494 1.0599 1.0333 1.0337 1.0584 1.0329 1.1009 1.1083 1.1025 1.1025 1.1021 1.0878 1.1027 1.0862 1.0912 1.1023 1.1010 1.0962 1.1016 0.0003 0.0004 0.0012 0.0080 0.0088 0.0175 0.0268 0.0085 0.0080 0.0102 0.0293 0.0435 0.0507 0.0726 0.1032 0.1652 0.2665 0.1511 0.1683 0.4153 0.1834 0.2306 0.2300 0.6718 0.8010 0.2689 0.7651 0.7369 0.6011 0.8067 0.8370 0.8012 1.3951 1.1370 2.5871 3.1596 3.2016 0.5175 2.2000 3.5517 1.5289 1.0055 0.6819 1.8031 0.5381 1.7300 0.7070 1.4539 2.9667 1.3235 0.7865 1.7299 1.8259 0.8166 1.3153 1.6279 2.0087 1.5217 1.1486 0.9792 0.9784 0.9809 2.0425 0.8598 0.9973 0.9300 2.6951 2.2558 3.2487 2.4397 1.0765 5.9766 6.3970 1.3464 1.5753 1.5021 6.2588 8.5585 2.4170 1.5326 1.5167 2.6344 2.7575 1.4019 1.8363 1.5183 1.3385 1.3802 1.3502 1.4138 2.9456 1.5041 3.1249 3.4886 11.1009 9.0749 9.5128 16.6614 15.9782 5.6101 5.4732 5.5011 5.6487 5.5175 6.0570 6.2037 6.2036 6.2184 6.2507 6.2108 6.3364 6.2432 6.3227 6.3921 6.3858 6.3947 6.4974 0.1654 0.0619 0.1067 0.0221 0.7353 0.5312 0.1969 1.2057 0.2602 0.0050 10.0116 7.6946 5.8465 1.6805 14.8164 1.4674 0.0441 1.6023 0.3959 0.0878 2.6991 8.3701 2.5820 0.0759 24.1296 0.0365 1.0218 12.1784 18.3856 21.3021 6.5353 18.2864 0.2245 5.3087 6.3589 1.6224 6.2916 59.7430 21.3709 15.9816 0.7413 16.3119 29.3300 0.6269 0.6215 49.3340 2.2778 20.9040 24.7771 37.9105 0.2931 57.2498 21.9924 1.8366 6.5172 63.9101 9.4751 50.1584 8.0028 0.3913 0.2500 0.1566 108.6541 1.5024 9.4537 0.3609 12.8209 3.1996 21.0174 2.8400 5.5549 46.7991 24.3411 9.6949 3.6474 203.9469 29.5381 1.9373 31.8541 1.4086 68.1077 7.3263 617.3912 10.6420 2.5924 28.4567 14.3486 8.2084 16.7626 37.5773 20.3412 29.6471 47.4050 354.8407 66.7080 1.1412 4.5527 497.3913 451.2372 14.9218 43.5292 31.8578 36.3835 29.5249 12.5502 28.6804 18.7630 19.6475 18.5334 9.8762 0.3564 2.4489 14.4693 0.7981 0.4546 43.6543 18.6708 8 8 8 7 7 7 7 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 1 1 1 1 0.00 0.02 -0.14 -0.02 0.00 -0.02 -0.08 -0.01 0.13 -0.01 0.01 -0.09 -0.06 0.00 0.04 -0.05 -0.01 0.05 -0.03 0.01 -0.06 -0.02 0.00 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.10 -0.03 0.00 0.00 -0.06 0.00 0.08 0.01 0.01 -0.12 -0.01 0.02 -0.15 -0.07 0.00 0.06 -0.03 0.05 -0.07 -0.06 -0.01 0.10 0.04 0.01 -0.01 0.20 -0.01 0.08 -0.06 0.01 -0.02 0.27 -0.04 0.14 0.01 -0.02 0.04 0.17 -0.04 0.13 -0.01 0.03 -0.15 0.01 0.00 -0.12 0.04 -0.01 -0.13 -0.05 0.04 -0.19 0.03 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