Gaussian 09 GINC-KIMIK2024 CBGUSER 000225064 EM64L-G09RevD.01 10-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 288.1741999999998 0 1 AuxInfo=1/0/N:20,21,10,12,9,14,11,18,13,22,15,16,17,19,5,7,6,8,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1/rA:42O1O1OO1NNN2NCCCCC3CC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s5s7s11;s12;s5;s6s7s15;s1s8s15;s14;s2s6s8;s6;s8;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s18;s18;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000225064.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225064 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 16 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 18 18 18 20 20 20 21 21 21 17 19 22 42 22 13 15 33 16 19 20 13 16 17 19 21 10 11 23 24 12 25 26 13 27 28 14 29 30 18 31 32 16 17 22 34 35 36 37 38 39 40 41 1.2144 1.216 1.3807 0.9936 1.207 1.3945 1.4072 1.0051 1.3907 1.4321 1.4829 1.3753 1.3928 1.44 1.4273 1.4895 1.534 1.5358 1.1068 1.1093 1.5339 1.1091 1.1085 1.4878 1.1179 1.1115 1.5331 1.1076 1.1076 1.5325 1.109 1.1109 1.4209 1.4431 1.4982 1.1128 1.1133 1.1071 1.1047 1.1047 1.1066 1.1038 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 22 13 13 15 16 16 19 13 17 17 19 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 5 5 7 12 12 12 18 18 31 5 5 16 6 6 7 1 1 8 14 14 14 22 22 34 2 2 6 6 6 6 36 36 37 8 8 8 39 39 40 3 3 4 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 42 15 33 33 19 20 20 16 19 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 7 11 11 18 31 32 31 32 32 16 17 17 7 15 15 8 15 15 22 34 35 34 35 35 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 4 18 18 112.8521 106.8444 129.259 123.8873 119.755 120.3911 119.8539 105.1976 126.3442 118.2791 115.3767 111.9224 110.1016 109.7773 110.4053 108.7672 105.6663 111.3862 110.0004 109.9001 110.103 110.1182 105.1521 112.6808 109.7019 110.2505 108.7105 110.1084 105.0995 110.9706 109.9583 109.9411 109.9513 109.9773 105.92 111.6786 123.6165 124.7021 111.2139 110.2293 110.3499 109.8317 109.705 105.3487 105.8274 129.9803 124.1921 128.8971 120.6516 110.4513 120.4115 127.8896 111.6989 111.1044 111.0171 110.808 110.111 108.5933 105.0133 120.4687 122.1733 117.358 110.1196 110.2142 110.2349 108.9612 108.9255 108.3433 109.9064 110.3877 110.3875 108.913 108.9254 108.2771 119.4519 109.3552 131.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 42 42 15 15 33 33 13 13 33 33 19 19 20 20 16 16 20 20 16 16 16 19 19 19 16 16 13 13 19 19 21 21 17 17 21 21 17 17 17 19 19 19 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 27 27 28 28 10 10 10 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 5 5 17 17 5 5 16 16 14 14 34 34 35 35 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 22 22 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 13 13 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 22 22 4 18 7 11 7 11 16 17 16 17 7 15 7 15 2 8 2 8 36 37 38 36 37 38 5 11 6 15 1 15 1 15 2 6 2 6 39 40 41 39 40 41 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 7 5 7 5 7 18 31 32 18 31 32 18 31 32 22 34 35 22 34 35 22 34 35 6 7 6 7 1 8 1 8 3 4 3 4 3 4 -0.1551 179.1434 -0.2786 -179.7014 -179.1849 1.3922 0.26 -179.8699 179.2399 -0.89 179.942 -0.015 -0.1213 179.9217 -179.9362 0.0765 0.1268 -179.8605 178.9158 58.6744 -60.8738 -1.1476 -121.389 119.0628 0.1737 179.5891 -179.9621 -0.0016 179.9203 -0.0285 -0.1329 179.9183 179.9582 -0.0547 0.0101 179.9971 0.3822 -119.7736 120.5531 -179.6653 60.179 -59.4944 179.6843 57.3162 -57.998 56.4884 -65.8798 178.8061 -59.4352 178.1967 62.8826 -65.1874 56.074 171.3534 57.8367 179.098 -65.6225 173.3483 -65.3904 49.8891 179.008 57.1402 -59.1032 -58.6831 179.4492 63.2058 56.816 -65.0517 178.7049 -65.9301 114.7223 172.2459 -7.1018 57.608 -121.7397 178.8273 56.7622 -59.1856 -59.3009 178.634 62.6863 56.9595 -65.1055 178.9467 174.679 -62.4251 53.8624 -63.0256 59.8703 176.1578 52.3182 175.214 -68.4984 179.8005 -0.1637 -0.0791 179.9566 0.303 -179.753 -179.8481 0.096 155.5863 -25.2254 32.1701 -148.6416 -82.3011 96.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11843 LenP2D= 36696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00096 0.00162 0.00309 0.00319 0.00321 0.00330 0.00444 0.00573 0.00995 0.01164 0.01269 0.01434 0.01451 0.01622 0.01689 0.01728 0.01949 0.02685 0.03445 0.03475 0.03501 0.03525 0.03643 0.04004 0.04142 0.04267 0.04541 0.04699 0.04770 0.04793 0.04826 0.04845 0.05306 0.05356 0.07303 0.07380 0.07513 0.07606 0.08261 0.08338 0.08353 0.08501 0.09619 0.09685 0.12127 0.12208 0.12233 0.12335 0.13084 0.13235 0.15041 0.15550 0.15861 0.16007 0.16009 0.16015 0.16036 0.16044 0.18776 0.21904 0.21921 0.21951 0.22017 0.22124 0.22349 0.23130 0.24633 0.24924 0.24987 0.25005 0.25012 0.25040 0.25406 0.25534 0.26135 0.26794 0.28944 0.29087 0.29176 0.29240 0.29914 0.31853 0.32204 0.32295 0.32429 0.32474 0.32577 0.32682 0.32704 0.32755 0.32821 0.32856 0.32874 0.32927 0.32946 0.33079 0.33151 0.33175 0.33235 0.33284 0.33452 0.33765 0.34261 0.34883 0.36742 0.37857 0.39204 0.41063 0.41796 0.44729 0.46085 0.46728 0.47261 0.48683 0.48847 0.49132 0.74977 0.98597 1.00995 RFO step: Lambda=-3.72220978D-09. 1 2 0.00079211 0.00000092 0.00000082 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.40046 2.38830 2.65697 1.88207 2.36216 2.62669 2.64357 1.92691 2.61925 2.67846 2.78841 2.57925 2.62889 2.72229 2.69598 2.79870 2.91932 2.93643 2.09854 2.09379 2.91881 2.09530 2.09596 2.83663 2.08552 2.09528 2.91900 2.09862 2.09850 2.91040 2.09167 2.09131 2.64845 2.71536 2.86548 2.09277 2.09436 2.07782 2.08439 2.08381 2.07850 2.08294 2.08283 1.90339 1.88105 2.22660 2.17554 2.08809 2.10519 2.08991 1.82682 2.21710 2.05414 2.01195 1.98187 1.91168 1.90865 1.92092 1.88602 1.84986 1.96599 1.91561 1.90471 1.91098 1.91056 1.85253 1.99097 1.91871 1.90698 1.86347 1.91264 1.86680 1.96779 1.90640 1.90641 1.91086 1.91359 1.85537 1.93965 2.15764 2.18586 1.95737 1.91810 1.91817 1.90966 1.90827 1.84911 1.82925 2.28649 2.16744 2.21418 2.12099 1.94801 2.14096 2.20643 1.93580 1.97322 1.94261 1.93747 1.88379 1.87869 1.84193 2.13148 2.11476 2.03695 1.87776 1.92196 1.92003 1.92301 1.92520 1.89605 1.87208 1.92183 1.92119 1.92967 1.93044 1.88896 2.12486 1.93649 2.22183 -0.00148 3.13639 0.00063 -3.13253 -3.14107 0.00896 0.00088 -3.13976 -3.14061 0.00193 -3.14133 -0.00198 0.00339 -3.14045 -3.13913 0.00322 -0.00064 -3.14147 -3.12199 1.06503 -1.02428 0.02273 -2.07344 2.12044 -0.00186 3.13113 -3.14119 0.00246 3.14063 -0.00090 -0.00042 3.14123 3.14055 -0.00180 -0.00157 3.13927 0.00426 -2.09646 2.10554 -3.13686 1.04561 -1.03558 -3.13590 1.01322 -1.01015 0.99214 -1.14192 3.11790 -1.02804 3.12108 1.09771 -1.11183 0.98046 3.02411 1.03826 3.13054 -1.10899 3.05081 -1.14009 0.90356 3.11065 0.98210 -1.04048 -1.03586 3.11877 1.09619 0.98822 -1.14034 3.12027 -0.98960 2.16163 -3.11267 0.03856 1.15458 -1.97738 3.13750 1.00924 -1.01915 -1.01966 3.13527 1.10688 1.00949 -1.11876 3.13603 3.10937 -1.05011 0.99608 -1.04075 1.08295 3.12914 0.97719 3.10089 -1.13611 3.14143 -0.00210 -0.00103 3.13862 0.00129 -3.14037 -3.13919 0.00234 3.09920 -0.04637 0.94274 -2.20283 -1.03773 2.09989 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00001 -0.00007 0.00004 -0.00006 0.00008 -0.00003 0.00008 0.00005 0.00004 0.00002 -0.00037 -0.00039 -0.00039 -0.00033 -0.00036 -0.00036 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00003 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00007 -0.00006 -0.00008 -0.00005 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00004 0.00003 0.00007 0.00004 0.00003 0.00006 0.00004 0.00002 0.00002 0.00009 -0.00003 0.00004 -0.00013 -0.00001 -0.00006 0.00005 0.00004 0.00006 0.00006 0.00009 0.00006 0.00009 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00007 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 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00012 0.00008 -0.00005 0.00010 -0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00005 0.00003 0.00009 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00023 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00000 0.00004 -0.00009 -0.00005 -0.00003 -0.00007 0.00006 0.00002 -0.00075 -0.00079 -0.00079 -0.00084 -0.00088 -0.00088 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00008 0.00005 0.00000 0.00006 0.00009 -0.00002 0.00002 -0.00087 -0.00095 -0.00094 -0.00080 -0.00088 -0.00087 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00011 0.00007 0.00007 0.00011 0.00007 0.00007 0.00011 0.00007 0.00007 0.00021 0.00022 0.00020 0.00021 0.00020 0.00022 0.00028 0.00027 0.00027 0.00030 0.00030 0.00029 0.00030 0.00030 0.00029 0.00121 0.00107 0.00101 0.00126 0.00111 0.00106 0.00125 0.00111 0.00106 0.00002 0.00005 -0.00003 0.00000 -0.00008 -0.00002 -0.00001 0.00005 0.00168 0.00181 0.00186 0.00198 0.00187 0.00199 2.40045 2.38833 2.65695 1.88207 2.36216 2.62669 2.64357 1.92691 2.61924 2.67847 2.78842 2.57925 2.62890 2.72231 2.69592 2.79870 2.91932 2.93643 2.09854 2.09379 2.91881 2.09530 2.09596 2.83663 2.08552 2.09528 2.91899 2.09862 2.09850 2.91041 2.09165 2.09133 2.64847 2.71536 2.86545 2.09281 2.09434 2.07782 2.08438 2.08382 2.07850 2.08292 2.08284 1.90339 1.88105 2.22659 2.17554 2.08808 2.10518 2.08991 1.82683 2.21710 2.05412 2.01197 1.98188 1.91168 1.90865 1.92091 1.88602 1.84985 1.96597 1.91562 1.90471 1.91098 1.91056 1.85253 1.99096 1.91872 1.90697 1.86348 1.91265 1.86679 1.96780 1.90640 1.90641 1.91089 1.91356 1.85537 1.93964 2.15765 2.18586 1.95737 1.91815 1.91814 1.90964 1.90828 1.84911 1.82926 2.28651 2.16742 2.21420 2.12100 1.94799 2.14095 2.20643 1.93581 1.97323 1.94249 1.93755 1.88374 1.87878 1.84190 2.13144 2.11479 2.03696 1.87775 1.92192 1.92006 1.92306 1.92516 1.89605 1.87207 1.92178 1.92121 1.92976 1.93037 1.88896 2.12486 1.93650 2.22183 -0.00137 3.13662 0.00065 -3.13250 -3.14109 0.00896 0.00084 -3.13975 -3.14062 0.00198 -3.14132 -0.00194 0.00331 -3.14050 -3.13917 0.00315 -0.00058 -3.14145 -3.12274 1.06424 -1.02507 0.02189 -2.07432 2.11956 -0.00184 3.13113 -3.14120 0.00242 3.14061 -0.00098 -0.00037 3.14123 3.14061 -0.00170 -0.00159 3.13929 0.00339 -2.09741 2.10460 -3.13766 1.04473 -1.03645 -3.13590 1.01322 -1.01015 0.99214 -1.14193 3.11789 -1.02804 3.12109 1.09772 -1.11183 0.98047 3.02411 1.03827 3.13056 -1.10898 3.05081 -1.14008 0.90356 3.11076 0.98217 -1.04041 -1.03574 3.11885 1.09627 0.98833 -1.14027 3.12034 -0.98939 2.16186 -3.11247 0.03877 1.15478 -1.97716 3.13777 1.00951 -1.01889 -1.01935 3.13557 1.10717 1.00980 -1.11847 3.13632 3.11059 -1.04904 0.99709 -1.03949 1.08407 3.13020 0.97844 3.10200 -1.13505 3.14145 -0.00205 -0.00107 3.13862 0.00121 -3.14039 -3.13920 0.00238 3.10089 -0.04456 0.94460 -2.20085 -1.03586 2.10188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.006652 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243174e-08 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 18 18 18 20 20 20 21 21 21 17 19 22 42 22 13 15 33 16 19 20 13 16 17 19 21 10 11 23 24 12 25 26 13 27 28 14 29 30 18 31 32 16 17 22 34 35 36 37 38 39 40 41 1.2703 1.2638 1.406 0.996 1.25 1.39 1.3989 1.0197 1.386 1.4174 1.4756 1.3649 1.3911 1.4406 1.4267 1.481 1.5448 1.5539 1.1105 1.108 1.5446 1.1088 1.1091 1.5011 1.1036 1.1088 1.5447 1.1105 1.1105 1.5401 1.1069 1.1067 1.4015 1.4369 1.5163 1.1074 1.1083 1.0995 1.103 1.1027 1.0999 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 22 13 13 15 16 16 19 13 17 17 19 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 5 5 7 12 12 12 18 18 31 5 5 16 6 6 7 1 1 8 14 14 14 22 22 34 2 2 6 6 6 6 36 36 37 8 8 8 39 39 40 3 3 4 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 42 15 33 33 19 20 20 16 19 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 7 11 11 18 31 32 31 32 32 16 17 17 7 15 15 8 15 15 22 34 35 34 35 35 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 4 18 18 109.056 107.7762 127.5747 124.649 119.6385 120.6182 119.7431 104.669 127.0304 117.6934 115.2762 113.5526 109.531 109.3577 110.0604 108.061 105.9894 112.6427 109.7566 109.1316 109.491 109.4669 106.1423 114.0739 109.934 109.2621 106.7691 109.586 106.9599 112.7461 109.2287 109.2295 109.4844 109.6409 106.3049 111.1335 123.6239 125.2407 112.1492 109.8988 109.9032 109.4155 109.3357 105.9461 104.8084 131.0065 124.1851 126.8633 121.524 111.6126 122.6678 126.419 110.9132 113.0569 111.3032 111.0087 107.9331 107.6409 105.5346 122.1247 121.1667 116.7085 107.5877 110.1203 110.0097 110.1801 110.3057 108.6355 107.2621 110.1128 110.076 110.562 110.606 108.2292 121.7453 110.9528 127.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 42 42 15 15 33 33 13 13 33 33 19 19 20 20 16 16 20 20 16 16 16 19 19 19 16 16 13 13 19 19 21 21 17 17 21 21 17 17 17 19 19 19 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 27 27 28 28 10 10 10 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 5 5 17 17 5 5 16 16 14 14 34 34 35 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 22 22 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 13 13 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 22 4 18 7 11 7 11 16 17 16 17 7 15 7 15 2 8 2 8 36 37 38 36 37 38 5 11 6 15 1 15 1 15 2 6 2 6 39 40 41 39 40 41 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 7 5 7 5 7 18 31 32 18 31 32 18 31 32 22 34 35 22 34 35 22 34 35 6 7 6 7 1 8 1 8 3 4 3 4 3 -0.085 179.7018 0.0358 -179.4807 -179.9703 0.5132 0.0505 -179.895 -179.9437 0.1109 -179.9847 -0.1134 0.1944 -179.9344 -179.8591 0.1843 -0.0366 -179.9932 -178.8767 61.0217 -58.6869 1.3025 -118.7991 121.4923 -0.1063 179.4007 -179.9772 0.1409 179.9451 -0.0514 -0.0241 179.9793 179.9401 -0.1029 -0.0901 179.867 0.2441 -120.1182 120.6383 -179.7288 59.909 -59.3345 -179.6738 58.0531 -57.8771 56.8456 -65.4274 178.6423 -58.9024 178.8245 62.8942 -63.7031 56.176 173.2685 59.4878 179.3669 -63.5406 174.7986 -65.3223 51.7702 178.2272 56.27 -59.6154 -59.3502 178.6926 62.8072 56.6206 -65.3365 178.7781 -56.6998 123.8524 -178.3431 2.2091 66.1524 -113.2955 179.7653 57.8251 -58.3932 -58.422 179.6378 63.4195 57.8397 -64.1004 179.6812 178.154 -60.1669 57.0711 -59.6304 62.0487 179.2867 55.9888 177.6679 -65.0941 179.9905 -0.1203 -0.0593 179.8299 0.0737 -179.9299 -179.8625 0.1338 177.5714 -2.6566 54.0149 -126.213 -59.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 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1.426652 6.921249 6.898783 6.054890 8.099549 4.567633 8.505030 2.820006 2.423455 2.566324 9.839892 0.000000 5.678803 2.829352 11.526395 9.739754 4.688061 1.475563 2.976272 3.784014 6.572613 6.412507 5.502619 7.797621 4.288928 8.097603 3.783220 2.486305 4.409040 9.580357 2.502283 0.000000 2.824893 2.725309 12.476409 11.287546 5.046725 3.749222 5.606481 1.481007 8.061978 8.147692 7.440670 9.098915 5.971833 9.561191 3.744397 4.224700 2.500335 10.688803 2.456226 4.958451 0.000000 9.973184 11.380187 1.406006 1.250002 8.356185 9.812021 8.498557 10.426020 6.456571 5.121524 7.712840 3.919463 8.063858 2.549613 8.972774 9.030444 9.716552 1.516347 10.517889 10.173348 11.404852 0.000000 5.418888 8.158612 7.616447 7.132738 2.908178 6.115359 4.103349 6.501765 1.110501 2.183304 2.198088 2.792733 2.828877 4.245126 4.230600 4.760640 5.266436 5.245477 6.919544 6.968641 7.726440 6.642833 0.000000 7.007116 9.159192 7.616545 7.076473 4.150681 6.926630 4.573180 7.791645 1.107984 2.179188 2.170198 2.805211 3.487419 4.233516 5.450368 5.610072 6.679400 5.246627 7.963315 7.477910 9.126376 6.619522 1.771638 0.000000 5.617721 7.056418 6.509381 5.360706 3.260624 5.058251 3.350795 5.909517 2.184934 1.108787 2.828313 2.181268 2.809679 2.812944 3.983094 3.989278 5.077013 4.240501 5.968216 5.642834 7.191680 5.265323 2.554249 3.097223 0.000000 7.170390 8.223034 6.497753 5.288242 4.415876 6.045608 3.943142 7.325921 2.177113 1.109134 2.817247 2.181215 3.491059 2.791235 5.278478 5.000080 6.546230 4.228624 7.180290 6.298700 8.697509 5.229315 3.095613 2.524076 1.772966 0.000000 6.499861 7.430967 9.018231 7.854092 3.406625 5.087724 2.608025 6.548770 2.191320 2.817039 1.103611 4.258475 2.104071 5.274300 4.340521 3.933374 5.766392 6.671937 6.341122 5.337142 8.008856 7.782800 3.109643 2.538302 3.134007 2.589622 0.000000 5.865390 7.736448 9.717112 8.882214 2.904440 5.513126 3.214381 6.431070 2.186485 3.532904 1.108777 4.751908 2.144408 6.073735 4.113390 4.204337 5.397200 7.309361 6.548482 6.109914 7.797399 8.605362 2.550177 2.441840 3.858854 3.790676 1.777985 0.000000 8.022070 10.130503 5.094738 4.844053 5.609714 8.067741 6.016343 8.815203 2.783394 2.179179 4.239508 1.110541 5.138114 2.182578 6.711628 6.887540 7.772604 2.792047 9.005264 8.583669 10.044699 4.197839 3.086740 2.558906 3.095671 2.544814 4.449604 4.861733 0.000000 6.675553 9.197519 5.088119 4.891792 4.762987 7.348647 5.644141 7.673926 2.809831 2.179143 4.260593 1.110479 4.708266 2.184554 5.750383 6.189240 6.583775 2.789857 8.063473 8.103041 8.768054 4.216347 2.573121 3.151689 2.527815 3.095723 4.795113 4.935436 1.777336 0.000000 7.387825 8.703225 4.078778 2.874776 5.665899 7.049518 5.773459 7.707556 4.256174 2.806544 5.299097 2.185173 5.393014 1.106862 6.203808 6.237624 7.007689 2.174958 7.780221 7.505436 8.777788 2.797014 4.467337 4.782953 2.592170 3.110153 5.456583 6.284021 3.100154 2.547859 0.000000 8.620210 9.686214 4.082943 2.795890 6.393999 7.799879 6.142864 8.844013 4.240762 2.810982 5.286152 2.185090 5.775080 1.106674 7.104094 6.934044 8.133178 2.173788 8.754348 8.028080 10.051515 2.767530 4.780124 4.417509 3.151526 2.573263 5.162710 6.229316 2.540955 3.101406 1.767182 0.000000 3.033436 6.220336 9.388641 8.666759 1.019677 4.488666 3.255911 4.281629 3.135370 3.932341 2.877121 4.862686 2.168035 6.011997 2.149118 3.205248 2.931766 7.123701 4.959983 5.687725 5.422777 8.356938 2.543661 4.039817 3.555758 4.744774 3.900802 3.028494 5.467762 4.490971 5.796015 6.579803 0.000000 8.609790 10.828717 2.603578 3.189700 7.134547 9.215012 7.800208 9.487059 5.298939 4.268638 6.718268 2.831512 7.085358 2.199477 7.899763 8.252476 8.561642 1.107448 9.830993 9.851123 10.428283 2.135385 5.178848 5.486782 4.459894 4.797365 7.065538 7.475005 3.161834 2.606147 2.546084 3.104679 6.915067 0.000000 9.666968 11.629062 2.641231 3.158323 7.701638 9.793006 8.063232 10.419276 5.255500 4.250274 6.681796 2.803121 7.358923 2.196393 8.606663 8.777692 9.487415 1.108289 10.610783 10.251586 11.509602 2.132180 5.415460 5.135821 4.791835 4.454115 6.819693 7.398298 2.577050 3.115105 3.104022 2.561004 7.555442 1.764136 0.000000 6.103421 2.313237 12.251322 10.409711 5.584216 2.089677 4.044242 3.937166 7.623636 7.409174 6.583228 8.744746 5.323932 8.952955 4.522047 3.367525 4.864205 10.405131 2.517739 1.099535 4.847966 10.909441 7.973896 8.551653 6.580922 7.307934 6.436420 7.175854 9.574250 9.018018 8.282499 8.890714 6.553357 10.653341 11.131879 0.000000 6.145265 3.572736 12.087136 10.323809 4.856377 2.124538 2.974246 4.407131 6.607437 6.631707 5.356962 8.102578 4.286720 8.529992 4.126317 2.802991 4.894857 10.047243 3.218608 1.103012 5.615158 10.719735 7.076559 7.414808 6.006728 6.438902 5.086755 5.825270 8.782481 8.462625 8.056854 8.399107 5.857893 10.363989 10.626338 1.806205 0.000000 6.143322 3.599052 10.712434 8.832974 4.835526 2.122916 2.939898 4.416355 6.249755 5.868046 5.325766 7.205870 4.256267 7.354762 4.114169 2.785550 4.893196 8.839993 3.233228 1.102705 5.630957 9.340012 6.752267 7.131448 5.105297 5.638685 5.039649 6.083842 7.996034 7.614098 6.760077 7.194946 5.838496 9.193495 9.518132 1.807334 1.791625 0.000000 2.276987 3.803671 12.398266 11.398836 5.039157 4.510009 6.024758 2.090433 8.043478 8.215067 7.550572 9.051480 6.150817 9.591264 3.904140 4.701560 2.487106 10.622558 3.364109 5.835708 1.099895 11.404676 7.563796 9.087239 7.299803 8.883095 8.244500 7.837548 9.976623 8.595105 8.839997 10.185242 5.207610 10.257478 11.422726 5.842163 6.451100 6.461811 0.000000 3.580715 2.694824 13.511766 12.269823 5.683588 4.069367 6.075184 2.128616 8.776100 8.954669 8.005176 9.993608 6.533872 10.502395 4.369799 4.703556 3.228273 11.678907 2.737429 5.125635 1.102243 12.411680 8.481068 9.812987 8.032754 9.448619 8.524177 8.273990 10.906543 9.701743 9.745043 10.944004 6.097848 11.451157 12.475495 4.881387 5.653586 5.949344 1.810059 0.000000 3.585629 2.687695 12.324272 11.068052 5.686586 4.064521 6.073214 2.128110 8.538311 8.431854 8.009133 9.310563 6.534771 9.599492 4.371497 4.701999 3.231037 10.686414 2.732614 5.119282 1.102185 11.267571 8.241594 9.630392 7.407663 8.948256 8.519522 8.483235 10.314530 9.001015 8.728075 10.075596 6.102782 10.432402 11.576246 4.865460 5.927303 5.671573 1.810493 1.786007 0.000000 11.637013 13.051310 0.995950 2.391952 10.239222 11.626194 10.434835 12.128560 8.375792 7.080519 9.669812 5.812909 10.011915 4.512185 10.812543 10.905954 11.455659 3.275053 12.250904 11.975739 13.003398 1.970571 8.496894 8.482929 7.209349 7.184436 9.744677 10.540635 5.979528 5.985147 4.686711 4.676678 10.192637 3.525854 3.549116 12.648242 12.573927 11.118155 12.966609 14.040757 12.778923 0.000000 0.4083216 0.0917919 0.0876627 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11756 LenP2D= 36416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.56764596463 -1063.23897123577 0.328674728868 -1063.93194827133 -0.692977035569 -1064.02940672012 -0.097458448789 -1064.09900218903 -0.069595468909 -1064.11111018377 -0.012107994737 -1064.11299998172 -0.001889797955 -1064.11312783432 -0.000127852599 -1064.11315228405 -0.000024449726 -1064.11296801029 0.000184273761 -1064.11296606642 0.000001943871 -1064.11296883404 -0.000002767626 -1064.11296880591 0.000000028135 -1064.11296887431 -0.000000068397 -1064.11296888116 -0.000000006851 -1064.11296888151 -0.000000000350 -1064.11296888154 -0.000000000037 -1064.11296888156 -0.000000000014 -1064.11296888 18 1.059733752478e+03 -5.953916550202e+03 2.095507099863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10546921e+00 -1.43044617e+00 1.27251999e-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 42 8 8 8 8 7 7 7 7 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 1 1 -0.008628243 -0.038319142 0.070192099 -0.036854625 0.055171713 -0.011174325 0.012403404 -0.000276229 0.029075106 -0.004874016 0.030511163 -0.063688223 -0.005014464 0.021273218 -0.018151327 0.003740230 -0.003821323 -0.001426988 0.000473289 -0.003217801 0.003584480 -0.000513525 0.004341689 -0.005194373 0.003973025 -0.004339992 -0.001235381 -0.000907438 -0.001020258 0.002093638 -0.001458129 -0.009856784 -0.013129933 -0.001240147 0.003611395 -0.002310118 -0.009280274 0.007885140 -0.004422076 0.001550294 -0.000742017 -0.003445749 0.000168764 0.005831273 -0.008660253 -0.001651926 -0.010654306 0.018229215 0.009346514 0.029437244 -0.058824034 -0.007196324 -0.006990205 0.001688282 0.032660127 -0.046767364 0.006844975 -0.000833861 0.001786766 -0.001309636 -0.000537487 -0.000384903 0.001643999 0.006579924 -0.021978006 0.047277334 -0.000536969 0.000682695 0.001973219 0.000069235 0.000965191 -0.000455919 0.000415810 -0.000550936 0.001384294 0.000878329 -0.001523768 -0.000249719 -0.002878607 0.002132163 0.008624092 -0.000077615 0.001293390 0.001984174 0.001008214 -0.000863185 -0.001408374 -0.001233996 0.000441517 0.001382918 0.000171738 -0.001140808 0.001170539 0.000025757 -0.001158316 0.002451097 0.002559826 -0.009992491 0.008610559 0.002707812 0.002796255 -0.004869000 -0.000897368 0.002800357 -0.001738511 0.001385656 -0.005080336 0.004932475 0.000419285 -0.000567272 0.001430846 -0.000252245 -0.001036090 0.000818892 0.003994081 -0.000938722 -0.006092303 0.001265667 0.000463368 -0.001373838 0.000361914 -0.000301256 -0.001888648 -0.001291634 0.000096973 -0.004343502 0.070192099 0.015447860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.12918114729 -1064.12923491214 -0.000053764845 -1064.12923533126 -0.000000419121 -1064.12923535138 -0.000000020117 -1064.12923538598 -0.000000034602 -1064.12923538767 -0.000000001689 -1064.12923538800 -0.000000000336 -1064.12923538806 -0.000000000056 -1064.12923538810 -0.000000000036 -1064.12923539 9 1.059226462944e+03 -5.928406876437e+03 2.082964504537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.813994 -18.772368 -18.747516 -18.744435 -14.077382 -14.068177 -14.059841 -14.012229 -10.043091 -10.041391 -10.021433 -9.992666 -9.986637 -9.957596 -9.932415 -9.927775 -9.923698 -9.922817 -9.918292 -9.905112 -9.904735 -9.904219 -1.020208 -0.986558 -0.964918 -0.952344 -0.940446 -0.894785 -0.858977 -0.823889 -0.758877 -0.741242 -0.718952 -0.689264 -0.665761 -0.652567 -0.629358 -0.602745 -0.591332 -0.575162 -0.568463 -0.542143 -0.526318 -0.519107 -0.497940 -0.469346 -0.454173 -0.449235 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85918 0.97246 0.86670 1.17128 1.16035 1.04200 0.42149 0.40136 0.24257 1.13251 0.85919 0.97197 0.85970 1.07870 1.03690 1.26713 0.34074 0.29390 0.42640 1.13238 0.85936 0.95497 0.89052 1.07479 1.15963 1.20707 0.30640 0.38100 0.45104 1.13255 0.85916 0.97831 0.85308 1.21565 1.09708 1.06089 0.42886 0.27354 0.33039 1.15915 0.83106 0.83138 0.74192 1.05668 1.04867 1.01510 0.29731 0.27644 0.15689 1.15913 0.83108 0.82132 0.70751 1.06779 1.04711 0.98794 0.22954 0.19303 0.11955 1.15980 0.83025 0.88726 0.76191 0.90522 0.90208 1.10756 0.13548 0.08044 0.29977 1.15926 0.83099 0.82733 0.71828 1.06070 1.03589 0.96763 0.28395 0.21999 0.11549 1.17432 0.81422 0.72402 0.63004 0.86295 0.89292 0.89241 0.10308 0.14058 0.15629 1.17429 0.81422 0.72293 0.62495 0.87675 0.87698 0.90464 0.09113 0.11252 0.17002 1.17422 0.81420 0.72067 0.67149 0.86417 0.90102 0.92685 0.10825 0.16244 0.18367 1.17430 0.81423 0.72259 0.62494 0.87613 0.87944 0.89908 0.08700 0.12095 0.15599 1.17444 0.81406 0.77579 0.31805 0.86415 0.87247 0.79147 0.03979 0.06287 0.07784 1.17428 0.81426 0.72299 0.62171 0.86506 0.89096 0.90636 0.09389 0.11919 0.16850 1.17413 0.81407 0.74630 0.31520 0.87881 0.85166 0.92819 0.09408 0.08000 -0.00068 1.17425 0.81404 0.76437 0.31491 0.85087 0.85134 0.90296 0.08084 0.06051 0.11318 1.17447 0.81393 0.78266 0.22723 0.82104 0.81018 0.87884 0.15199 0.12912 0.09107 1.17424 0.81419 0.72691 0.63583 0.88839 0.87398 0.92685 0.11735 0.13863 0.19088 1.17443 0.81437 0.78530 0.16343 0.82902 0.84011 0.83504 0.11775 0.09525 0.13956 1.17423 0.81436 0.73569 0.70946 0.98079 0.94854 0.76614 0.20472 0.19583 0.08576 1.17424 0.81434 0.73566 0.70186 0.87738 0.93731 0.87777 0.15463 0.17614 0.15002 1.17472 0.81393 0.81080 0.24724 0.78349 0.87996 0.74513 0.11282 0.13112 0.12759 0.51465 0.29826 0.51356 0.26675 0.51338 0.27108 0.51263 0.28589 0.50837 0.24203 0.50912 0.25799 0.51326 0.29899 0.51339 0.29656 0.51199 0.26853 0.51172 0.26767 0.48424 0.18197 0.50610 0.24049 0.50577 0.24309 0.50325 0.22466 0.50926 0.24458 0.50915 0.24347 0.50409 0.22838 0.50848 0.24108 0.50846 0.24095 0.47317 0.15013 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 42 O O O O N N N N 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 H H -0.269916 -0.267141 -0.417157 -0.229493 -0.414611 -0.164010 -0.069779 -0.219537 -0.390823 -0.368439 -0.526973 -0.354654 0.209076 -0.377199 0.118230 0.072721 0.119475 -0.487234 0.205739 -0.615517 -0.599335 0.173184 0.187088 0.219688 0.215540 0.201485 0.249592 0.232884 0.187746 0.190047 0.219486 0.220601 0.333790 0.253414 0.251135 0.272091 0.246160 0.247386 0.267529 0.250440 0.250586 0.376707 0.00000 1.42581601e+00 -1.63471588e+00 -1.46467501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6241 -4.1550 -0.3723 5.5260 -136.0408 -128.9911 -135.0464 -0.1299 7.2858 6.4266 -2.6814 4.3684 -1.6870 -0.1299 7.2858 6.4266 118.2378 -50.0703 -40.0958 19.5694 -21.3343 35.0863 -3.4737 26.0595 11.2479 9.0895 -11378.4232 -1989.0574 -1582.3912 913.5803 -231.9126 424.6630 -53.2336 -279.5327 -105.7153 -2501.9804 -2316.8247 -530.3256 315.0336 -95.7779 60.6170 0 -1064.1292354 3.63E-9 9.565E-6 -1.9935568,3.2477664,-1.2542096,-0.0965441,5.4168152,4.7780387 C01 [X(C14H20N4O4)] 1.425816 -1.6347159 -0.1464675 @ -0.000005485 -0.000000591 -0.000023466 -0.000011643 0.000028540 -0.000012104 -0.000006212 -0.000009702 0.000010964 0.000001891 -0.000009637 0.000019707 -0.000002367 0.000004248 -0.000006006 0.000002446 0.000003049 -0.000004192 0.000000983 0.000002546 -0.000001169 -0.000006554 0.000014325 -0.000034012 0.000001011 0.000001652 -0.000005154 -0.000001350 -0.000000389 -0.000001398 -0.000004188 0.000005012 -0.000008882 -0.000000404 -0.000003909 0.000001475 0.000003965 0.000002389 -0.000009864 0.000000383 -0.000008922 0.000011422 0.000000018 -0.000007020 -0.000002300 -0.000002541 0.000015717 -0.000011347 0.000004286 -0.000007281 0.000013294 0.000001312 0.000007224 0.000002455 0.000017214 -0.000025070 0.000039993 0.000003721 0.000011330 -0.000006084 -0.000009122 -0.000006077 0.000002593 0.000000409 -0.000010588 0.000018266 -0.000003834 -0.000002542 -0.000008280 -0.000000645 0.000000678 -0.000008071 0.000000224 0.000000317 0.000000825 0.000001725 0.000003904 0.000001237 0.000002002 0.000006857 -0.000006825 0.000000402 0.000004243 -0.000013449 -0.000002445 -0.000003497 -0.000000185 -0.000004160 -0.000006518 -0.000000054 0.000000933 -0.000003363 0.000008371 0.000001211 -0.000000789 0.000007039 -0.000003023 -0.000002982 -0.000010774 -0.000003765 -0.000015722 0.000009544 -0.000001557 -0.000010616 0.000010546 0.000007543 0.000012570 0.000002698 0.000010679 0.000012670 -0.000000108 0.000006981 0.000016087 0.000002646 -0.000001410 -0.000003645 -0.000005616 0.000002469 0.000002646 -0.000009059 0.000000727 -0.000001401 0.000003821 -0.000001828 -0.000015744 0.000021502 288.1741999999998 AuxInfo=1/0/N:20,21,10,12,9,14,11,18,13,22,15,16,17,19,5,7,6,8,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1/rA:42O1O1OO1NNN2NCCCCC3CC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s5s7s11;s12;s5;s6s7s15;s1s8s15;s14;s2s6s8;s6;s8;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s18;s18;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225064 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:20,21,10,12,9,14,11,18,13,22,15,16,17,19,5,7,6,8,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1/rA:42O1O1OO1NNN2NCCCCC3CC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s5s7s11;s12;s5;s6s7s15;s1s8s15;s14;s2s6s8;s6;s8;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s18;s18;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5762.inp" -scrdir="/scratch/" chk=000225064-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 000225064 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 16 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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| 0.000326 0.000081 0.101338 0.026707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.0866469240 260 608 260 82 82 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 42 42 42 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 0 288.1741999999998 AuxInfo=1/0/N:20,21,10,12,9,14,11,18,13,22,15,16,17,19,5,7,6,8,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1/rA:42O1O1OO1NNN2NCCCCC3CC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s5s7s11;s12;s5;s6s7s15;s1s8s15;s14;s2s6s8;s6;s8;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s18;s18;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724692 0.000000 10.953659 12.617567 0.000000 10.137715 11.012249 2.321371 0.000000 3.109118 5.444703 9.489056 8.523153 0.000000 4.203242 2.347632 11.105931 9.525838 3.548225 0.000000 4.725788 4.823515 9.801800 8.375729 2.272220 2.483929 0.000000 2.379978 2.344969 11.568742 10.305091 3.741347 2.421153 4.125475 0.000000 6.013350 8.121665 7.538876 6.821818 3.160095 5.932595 3.682176 6.730834 0.000000 6.387410 8.013433 6.315444 5.357284 3.774666 5.904252 3.880872 6.835644 1.544840 0.000000 5.651348 7.232686 8.887819 7.906184 2.548731 4.952990 2.545684 6.028513 1.553892 2.592210 0.000000 7.191400 9.201498 4.968147 4.438856 4.938475 7.229694 5.368325 7.901637 2.570882 1.544565 3.967614 0.000000 4.416335 5.764563 9.284966 8.140685 1.389987 3.535211 1.364882 4.541569 2.563349 3.148334 1.501080 4.568958 0.000000 7.967150 9.487789 3.785067 2.908455 5.957915 7.671473 6.088141 8.424030 3.951071 2.572283 5.164195 1.544666 5.563447 0.000000 2.417757 4.083442 10.142041 8.995789 1.398916 2.432421 2.309929 2.370171 4.415896 4.739675 3.698689 5.913807 2.253070 6.698352 0.000000 3.691968 3.588273 10.300588 8.887632 2.218867 1.386046 1.391150 2.744914 4.612696 4.750480 3.645191 6.104311 2.181711 6.739224 1.401501 0.000000 1.270272 3.697539 10.810745 9.751396 2.580602 2.933564 3.683138 1.440572 5.638612 5.912276 5.066104 6.913204 3.667365 7.616468 1.436905 2.508368 0.000000 8.988459 10.814880 2.408517 2.481756 7.216598 9.097004 7.570814 9.649876 5.130371 3.942051 6.493332 2.559646 6.955944 1.540116 7.989062 8.160473 8.790715 0.000000 3.713359 1.263834 11.750144 10.248496 4.182730 1.417380 3.746221 1.426652 6.921249 6.898782 6.054889 8.099548 4.567633 8.505030 2.820006 2.423454 2.566324 9.839892 0.000000 5.678803 2.829352 11.526395 9.739755 4.688062 1.475564 2.976272 3.784015 6.572614 6.412507 5.502619 7.797621 4.288928 8.097604 3.783221 2.486307 4.409040 9.580357 2.502283 0.000000 2.824893 2.725308 12.476409 11.287546 5.046725 3.749222 5.606481 1.481007 8.061978 8.147692 7.440670 9.098914 5.971833 9.561191 3.744396 4.224699 2.500335 10.688803 2.456225 4.958451 0.000000 9.973184 11.380187 1.406006 1.250002 8.356185 9.812021 8.498557 10.426020 6.456572 5.121524 7.712840 3.919463 8.063857 2.549612 8.972774 9.030444 9.716552 1.516346 10.517889 10.173348 11.404851 0.000000 5.418888 8.158612 7.616447 7.132738 2.908178 6.115359 4.103349 6.501766 1.110502 2.183304 2.198088 2.792733 2.828877 4.245127 4.230601 4.760640 5.266436 5.245477 6.919544 6.968642 7.726440 6.642833 0.000000 7.007116 9.159192 7.616545 7.076473 4.150681 6.926629 4.573179 7.791644 1.107983 2.179188 2.170198 2.805211 3.487419 4.233516 5.450368 5.610071 6.679400 5.246627 7.963314 7.477911 9.126376 6.619521 1.771638 0.000000 5.617722 7.056418 6.509381 5.360707 3.260624 5.058251 3.350795 5.909517 2.184935 1.108787 2.828313 2.181268 2.809679 2.812944 3.983094 3.989278 5.077013 4.240500 5.968215 5.642834 7.191680 5.265323 2.554249 3.097223 0.000000 7.170390 8.223034 6.497753 5.288242 4.415876 6.045607 3.943142 7.325921 2.177113 1.109134 2.817247 2.181216 3.491059 2.791235 5.278478 5.000080 6.546229 4.228624 7.180290 6.298701 8.697509 5.229315 3.095614 2.524076 1.772966 0.000000 6.499862 7.430968 9.018231 7.854092 3.406626 5.087724 2.608024 6.548770 2.191320 2.817039 1.103612 4.258475 2.104070 5.274301 4.340522 3.933374 5.766392 6.671937 6.341122 5.337142 8.008856 7.782800 3.109643 2.538302 3.134007 2.589622 0.000000 5.865390 7.736449 9.717112 8.882214 2.904439 5.513125 3.214381 6.431070 2.186483 3.532904 1.108776 4.751907 2.144408 6.073735 4.113390 4.204337 5.397199 7.309360 6.548482 6.109914 7.797398 8.605362 2.550177 2.441839 3.858854 3.790676 1.777985 0.000000 8.022070 10.130503 5.094739 4.844054 5.609714 8.067741 6.016343 8.815203 2.783394 2.179178 4.239508 1.110541 5.138113 2.182579 6.711628 6.887540 7.772604 2.792048 9.005263 8.583669 10.044699 4.197840 3.086739 2.558905 3.095671 2.544814 4.449604 4.861732 0.000000 6.675553 9.197519 5.088120 4.891793 4.762986 7.348647 5.644141 7.673926 2.809831 2.179143 4.260592 1.110479 4.708265 2.184555 5.750382 6.189240 6.583775 2.789858 8.063472 8.103042 8.768054 4.216347 2.573121 3.151688 2.527815 3.095723 4.795113 4.935435 1.777336 0.000000 7.387826 8.703226 4.078778 2.874776 5.665899 7.049518 5.773460 7.707556 4.256175 2.806544 5.299098 2.185173 5.393014 1.106861 6.203808 6.237625 7.007690 2.174957 7.780221 7.505437 8.777788 2.797014 4.467337 4.782953 2.592170 3.110153 5.456583 6.284021 3.100155 2.547859 0.000000 8.620210 9.686215 4.082943 2.795891 6.393999 7.799879 6.142864 8.844013 4.240762 2.810981 5.286152 2.185090 5.775079 1.106675 7.104094 6.934044 8.133178 2.173788 8.754348 8.028081 10.051515 2.767531 4.780124 4.417508 3.151526 2.573262 5.162709 6.229315 2.540955 3.101407 1.767182 0.000000 3.033436 6.220336 9.388641 8.666760 1.019677 4.488666 3.255912 4.281629 3.135370 3.932341 2.877121 4.862686 2.168035 6.011997 2.149118 3.205248 2.931766 7.123701 4.959983 5.687726 5.422777 8.356938 2.543661 4.039818 3.555759 4.744775 3.900802 3.028494 5.467762 4.490971 5.796016 6.579804 0.000000 8.609791 10.828717 2.603578 3.189699 7.134548 9.215013 7.800208 9.487059 5.298939 4.268638 6.718268 2.831512 7.085358 2.199477 7.899764 8.252476 8.561643 1.107448 9.830993 9.851124 10.428284 2.135384 5.178848 5.486782 4.459894 4.797365 7.065538 7.475004 3.161835 2.606148 2.546084 3.104680 6.915068 0.000000 9.666968 11.629063 2.641231 3.158323 7.701638 9.793006 8.063233 10.419276 5.255500 4.250274 6.681796 2.803121 7.358922 2.196393 8.606663 8.777692 9.487415 1.108289 10.610783 10.251587 11.509602 2.132180 5.415460 5.135821 4.791835 4.454115 6.819693 7.398298 2.577050 3.115105 3.104022 2.561005 7.555442 1.764136 0.000000 6.103421 2.313238 12.251322 10.409712 5.584216 2.089677 4.044242 3.937167 7.623636 7.409174 6.583228 8.744746 5.323932 8.952955 4.522047 3.367525 4.864205 10.405130 2.517739 1.099535 4.847966 10.909441 7.973896 8.551652 6.580922 7.307934 6.436420 7.175853 9.574250 9.018018 8.282499 8.890714 6.553357 10.653342 11.131879 0.000000 6.145265 3.572736 12.087136 10.323810 4.856378 2.124538 2.974246 4.407131 6.607437 6.631707 5.356962 8.102578 4.286720 8.529992 4.126317 2.802992 4.894858 10.047243 3.218609 1.103011 5.615158 10.719735 7.076559 7.414808 6.006728 6.438902 5.086755 5.825270 8.782481 8.462625 8.056855 8.399107 5.857893 10.363989 10.626339 1.806204 0.000000 6.143322 3.599052 10.712434 8.832975 4.835526 2.122916 2.939898 4.416355 6.249755 5.868046 5.325766 7.205870 4.256267 7.354763 4.114169 2.785550 4.893196 8.839992 3.233228 1.102705 5.630956 9.340012 6.752267 7.131448 5.105296 5.638685 5.039649 6.083842 7.996034 7.614098 6.760077 7.194946 5.838497 9.193496 9.518132 1.807333 1.791625 0.000000 2.276987 3.803671 12.398266 11.398837 5.039157 4.510010 6.024758 2.090434 8.043478 8.215067 7.550572 9.051480 6.150817 9.591264 3.904140 4.701560 2.487106 10.622559 3.364109 5.835709 1.099896 11.404676 7.563797 9.087240 7.299803 8.883095 8.244501 7.837548 9.976623 8.595105 8.839997 10.185242 5.207610 10.257478 11.422726 5.842164 6.451101 6.461811 0.000000 3.580715 2.694823 13.511766 12.269823 5.683588 4.069367 6.075184 2.128615 8.776100 8.954669 8.005176 9.993608 6.533872 10.502395 4.369798 4.703555 3.228273 11.678907 2.737429 5.125634 1.102243 12.411680 8.481068 9.812987 8.032754 9.448619 8.524177 8.273989 10.906542 9.701743 9.745043 10.944004 6.097847 11.451158 12.475495 4.881387 5.653586 5.949343 1.810059 0.000000 3.585629 2.687695 12.324272 11.068052 5.686586 4.064521 6.073215 2.128110 8.538311 8.431854 8.009132 9.310563 6.534772 9.599492 4.371497 4.701999 3.231038 10.686413 2.732614 5.119282 1.102184 11.267571 8.241594 9.630392 7.407663 8.948256 8.519522 8.483235 10.314530 9.001014 8.728076 10.075596 6.102782 10.432402 11.576246 4.865461 5.927303 5.671572 1.810493 1.786007 0.000000 11.637013 13.051310 0.995950 2.391951 10.239222 11.626195 10.434836 12.128561 8.375792 7.080519 9.669813 5.812910 10.011915 4.512185 10.812544 10.905954 11.455660 3.275053 12.250904 11.975740 13.003399 1.970572 8.496894 8.482929 7.209349 7.184436 9.744677 10.540635 5.979529 5.985148 4.686712 4.676679 10.192638 3.525854 3.549117 12.648243 12.573927 11.118156 12.966610 14.040758 12.778923 0.000000 C14H20N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:20,21,10,12,9,14,11,18,13,22,15,16,17,19,5,7,6,8,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1/rA:42O1O1OO1NNN2NCCCCC3CC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s5s7s11;s12;s5;s6s7s15;s1s8s15;s14;s2s6s8;s6;s8;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s18;s18;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4083216 0.0917919 0.0876627 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= 14878 NPrTT= 75988 LenC2= 11756 LenP2D= 36416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.57233002931 -1063.09107095899 0.481259070325 -1063.92443148392 -0.833360524938 -1064.00917736559 -0.084745881664 -1064.10604737948 -0.096870013887 -1064.12534436787 -0.019296988391 -1064.12870802151 -0.003363653644 -1064.12893839045 -0.000230368939 -1064.12900760987 -0.000069219415 -1064.12901312398 -0.000005514111 -1064.12910241315 -0.000089289176 -1064.12910262668 -0.000000213523 -1064.12910163193 0.000000994750 -1064.12910494198 -0.000003310056 -1064.12910509107 -0.000000149093 -1064.12910509581 -0.000000004733 -1064.12910509619 -0.000000000387 -1064.12910509621 -0.000000000020 -1064.12910509623 -0.000000000015 -1064.12910510 19 1.059226942884e+03 -5.928407526340e+03 2.082964831436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.13D+02 1.26D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.19D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.54D-01 7.34D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.17D-04 1.98D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 7.89D-08 1.82D-05. 12 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.29D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.14D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.387 40.007 176.953 -4.787 -1.283 189.270 311.789 95.821 300.031 -20.660 -7.110 422.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4809.300S 2017-12-10T14:13:39.000+01:00 -18.81400 -18.77236 -18.74751 -18.74444 -14.07738 -14.06818 -14.05984 -14.01222 -10.04309 -10.04139 -10.02144 -9.99266 -9.98664 -9.95761 -9.93241 -9.92777 -9.92368 -9.92282 -9.91828 -9.90509 -9.90472 -9.90420 -1.02021 -0.98656 -0.96492 -0.95234 -0.94045 -0.89479 -0.85898 -0.82389 -0.75887 -0.74123 -0.71895 -0.68926 -0.66576 -0.65257 -0.62935 -0.60274 -0.59133 -0.57516 -0.56846 -0.54214 -0.52631 -0.51911 -0.49794 -0.46935 -0.45417 -0.44923 -0.44882 -0.43762 -0.42603 -0.42174 -0.41410 -0.40788 -0.40510 -0.39958 -0.39467 -0.38067 -0.37576 -0.37017 -0.36631 -0.35881 -0.35353 -0.34724 -0.34470 -0.34387 -0.34096 -0.33566 -0.32353 -0.30623 -0.30212 -0.29949 -0.29294 -0.29218 -0.28019 -0.25200 -0.25182 -0.23811 -0.23758 -0.23262 -0.21467 -0.19888 -0.07441 -0.05562 -0.02885 -0.01415 0.03261 0.03455 0.06748 0.06832 0.07519 0.08033 0.08348 0.08628 0.09013 0.09968 0.10905 0.11938 0.12315 0.12659 0.13127 0.13399 0.14032 0.14131 0.14577 0.15326 0.15889 0.16053 0.16637 0.16981 0.17244 0.17732 0.17845 0.18066 0.18328 0.18577 0.19583 0.20323 0.20453 0.20600 0.21843 0.22265 0.23004 0.23331 0.23922 0.23970 0.24713 0.25721 0.26144 0.27073 0.27228 0.28059 0.28794 0.29752 0.30314 0.30340 0.31359 0.31766 0.32227 0.32529 0.33585 0.33682 0.33990 0.35302 0.35970 0.36507 0.36815 0.37203 0.37549 0.38103 0.38413 0.39904 0.41435 0.42315 0.42579 0.43357 0.44016 0.44193 0.45153 0.46151 0.47547 0.47795 0.48182 0.48798 0.49460 0.50041 0.51561 0.52738 0.53460 0.53978 0.57947 0.58968 0.59533 0.60805 0.62769 0.63158 0.64623 0.64772 0.65896 0.67014 0.69316 0.71929 0.75566 0.76112 0.77622 0.78601 0.78760 0.79947 0.79999 0.81225 0.81954 0.82981 0.85179 0.85858 0.86563 0.86866 0.88467 0.89658 0.90031 0.91721 0.92799 0.94612 0.95136 0.97679 0.97948 1.00060 1.00388 1.01497 1.02109 1.04982 1.05790 1.06625 1.08341 1.08516 1.09309 1.10452 1.13294 1.13646 1.14596 1.15392 1.16362 1.16790 1.19738 1.22318 1.23521 1.24600 1.27734 1.32329 1.37015 1.42526 1.43461 1.45810 1.47984 1.52354 1.56059 1.67461 1.67793 1.70836 22.34527 22.38204 22.39735 22.46363 22.52092 22.55259 22.55739 22.57053 22.58829 22.61645 22.64566 22.66190 22.67181 22.69334 31.46150 31.47921 31.49903 31.55535 41.44797 41.51718 41.55114 41.56016 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 42 O O O O N N N N 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 H H -0.269892 -0.267147 -0.417158 -0.229506 -0.414705 -0.163935 -0.069887 -0.219422 -0.390718 -0.368280 -0.527101 -0.354597 0.209402 -0.376929 0.118205 0.072582 0.119400 -0.487271 0.205756 -0.615441 -0.599393 0.173157 0.187036 0.219634 0.215486 0.201418 0.249605 0.232874 0.187710 0.189997 0.219412 0.220516 0.333784 0.253388 0.251121 0.272073 0.246140 0.247371 0.267560 0.250444 0.250595 0.376718 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 O O O O N N N N C C C C C C C C C C C C C C -0.269892 -0.267147 -0.040441 -0.229506 -0.080921 -0.163935 -0.069887 -0.219422 0.015952 0.048624 -0.044622 0.023110 0.209402 0.062999 0.118205 0.072582 0.119400 0.017237 0.205756 0.150143 0.169204 0.173157 0.00000 1.49890409e+00 1.53024792e+00 -3.72240663e-01 2.15386973e+02 4.00070999e+01 1.76952548e+02 -4.78713188e+00 -1.28311837e+00 1.89270433e+02 -14.8392 -5.2571 -0.0005 -0.0003 0.0002 0.3831 6.8864 12.6548 16.1090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.4998 12.0730 16.0691 44.9598 54.6564 58.0169 77.7816 90.4790 105.2837 112.6722 122.5853 128.8531 130.6989 145.9799 178.0872 186.3587 208.4477 224.6994 279.7940 299.3042 323.3131 334.8160 349.9578 361.2610 371.4886 394.8982 420.8632 478.7007 482.2900 496.3964 501.0097 522.4491 588.7827 638.4324 639.3304 654.1928 674.8886 686.3845 695.6463 705.0029 724.0948 743.7179 758.8184 766.4009 827.9031 850.4279 866.7267 927.2155 932.2251 961.3279 972.1463 996.7107 1020.4099 1039.6854 1045.5271 1057.0673 1074.0677 1086.5552 1096.5851 1109.1689 1121.4662 1130.1610 1132.4135 1183.4752 1192.2121 1213.8940 1222.2433 1226.4476 1234.2452 1257.4253 1265.5235 1272.4538 1287.3037 1293.0531 1296.9734 1303.6529 1317.1178 1344.9162 1361.2825 1370.4461 1372.7571 1384.5360 1417.1666 1428.8377 1437.7759 1456.7143 1460.4560 1463.3689 1466.3341 1473.2952 1473.9102 1478.7362 1479.9585 1483.9502 1486.1603 1527.8258 1579.5550 1616.9405 1658.6178 1669.2412 2952.0416 2960.0941 2972.1103 2983.4043 2987.4103 2994.0063 2997.7693 3007.4280 3012.0408 3013.2579 3031.4406 3041.5637 3063.9794 3072.2336 3096.7685 3104.4481 3137.3460 3138.9991 3513.8593 3587.8343 6.0436 8.6109 8.4527 4.2480 2.3112 2.9020 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