Gaussian 09 GINC-KIMIK2032 CBGUSER 000100086 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20623.inp" -scrdir="/scratch/" chk=000100086.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100086 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 15 18 15 17 45 17 10 15 35 13 14 36 9 10 25 26 11 12 27 13 28 29 30 31 32 33 34 16 17 37 38 39 40 19 41 42 20 21 22 43 23 44 24 46 24 47 48 1.2294 1.3665 1.432 1.2266 1.3547 0.9811 1.2265 1.4399 1.3816 1.0159 1.388 1.4452 1.016 1.5422 1.534 1.0989 1.0983 1.5312 1.5293 1.0969 1.5255 1.0955 1.0953 1.0957 1.0939 1.095 1.0951 1.0952 1.5213 1.5196 1.0964 1.0953 1.0951 1.096 1.5005 1.0972 1.0971 1.3949 1.395 1.3949 1.0867 1.3948 1.0868 1.3947 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 15 17 10 10 15 13 13 14 9 9 9 10 10 25 8 8 8 11 11 12 6 6 6 8 8 13 9 9 9 29 29 30 9 9 9 32 32 33 1 1 7 7 7 7 16 16 17 2 2 3 14 14 14 38 38 39 4 4 5 2 2 2 19 19 41 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 4 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 45 15 35 35 14 36 36 10 25 26 25 26 26 11 12 27 12 27 27 8 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 10 10 16 17 37 17 37 37 3 6 6 38 39 40 39 40 40 5 14 14 19 41 42 41 42 42 20 21 21 22 43 43 23 44 44 24 46 46 24 47 47 23 48 48 115.8532 111.9603 123.8875 118.4627 117.5633 123.2588 119.1487 117.5874 114.8032 108.2915 109.4862 109.0349 109.1357 105.6944 109.6974 112.3972 109.2663 109.6834 108.3295 107.3603 112.2375 107.1201 108.053 110.229 110.6359 108.419 111.4406 110.596 111.7229 107.7708 108.4191 106.6894 110.5972 110.962 111.2074 107.8209 108.0047 108.1186 124.9464 122.9809 112.0288 110.5866 111.7352 107.698 110.3637 109.6092 106.7206 124.5819 109.851 125.5671 111.1032 111.1603 111.0784 108.0679 107.6775 107.5931 122.2964 114.7068 122.9943 109.0495 109.7175 109.7189 110.1745 110.1781 107.99 119.9954 120.0116 119.9931 119.9991 120.6855 119.3153 120.0041 120.6791 119.3166 120.0063 120.0026 119.9911 120.0009 120.0107 119.9883 119.9965 120.0052 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 18 18 15 15 15 45 45 15 15 15 35 35 35 10 10 35 35 14 14 36 36 13 13 13 36 36 36 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 6 6 8 8 28 28 7 7 7 17 17 17 37 37 37 7 7 16 16 37 37 2 2 41 41 42 42 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 20 20 46 46 21 21 47 47 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 18 18 18 17 17 10 10 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 6 19 41 42 5 14 8 13 28 8 13 28 2 3 2 3 1 10 1 10 16 17 37 16 17 37 11 12 27 11 12 27 11 12 27 6 13 28 6 13 28 6 13 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 1 7 1 7 38 39 40 38 39 40 38 39 40 4 5 4 5 4 5 20 21 20 21 20 21 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -0.0048 179.9992 -179.9968 -59.2438 59.2448 0.2291 179.6631 152.4222 -86.459 30.1647 -31.0481 90.0706 -153.3056 179.9951 -0.0008 3.4365 -176.5593 -0.0109 -177.6547 179.1455 1.5017 89.7286 -146.9109 -30.0179 -89.4401 33.9204 150.8134 -59.9948 177.6964 58.6238 177.9209 55.6121 -63.4605 63.1382 -59.1706 -178.2432 -58.7099 -178.0241 62.0688 62.9708 -56.3435 -176.2506 177.9696 58.6554 -61.2517 -54.562 -174.4212 66.8956 69.3478 -50.5114 -169.1946 -173.758 66.3827 -52.3004 -58.8254 -178.4351 61.1757 178.858 59.2482 -61.141 61.3566 -58.2532 -178.6424 -34.7143 142.9833 87.6657 -94.6367 -151.0962 26.6014 -57.9013 -178.2898 61.9387 177.9483 57.5599 -62.2116 60.6892 -59.6993 -179.4708 -3.2514 176.1782 120.2352 -60.3352 -120.7338 58.6958 -89.9796 90.0059 149.5476 -30.4669 30.4971 -149.5174 179.9909 0.1222 0.0054 -179.8633 -179.9839 -0.1163 0.0016 179.8692 -0.0098 -179.9648 179.8607 -0.0944 -0.0042 179.9571 -179.8736 0.0877 0.0072 -179.9767 179.9622 -0.0217 -0.0002 179.9837 -179.9615 0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14722 LenP2D= 44459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.01D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00170 0.00235 0.00331 0.00347 0.00400 0.00413 0.00468 0.00663 0.00766 0.01063 0.01149 0.01466 0.01587 0.02007 0.02150 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02216 0.02292 0.02988 0.03480 0.03561 0.03878 0.04117 0.04624 0.04663 0.04843 0.04957 0.05119 0.05388 0.05448 0.05474 0.05549 0.05565 0.05570 0.05695 0.05885 0.06354 0.06621 0.06836 0.07092 0.07502 0.08808 0.11283 0.12600 0.13806 0.15054 0.15592 0.15724 0.15845 0.15905 0.15991 0.15999 0.16000 0.16001 0.16003 0.16004 0.16010 0.16011 0.16024 0.16072 0.16078 0.16315 0.16584 0.16928 0.17366 0.18197 0.19054 0.19476 0.21473 0.21890 0.21994 0.22003 0.22850 0.22929 0.23504 0.24079 0.24846 0.24952 0.24967 0.25269 0.26151 0.26564 0.28170 0.29164 0.29467 0.29599 0.30143 0.30614 0.32087 0.33052 0.33839 0.33858 0.33958 0.33998 0.34005 0.34110 0.34156 0.34167 0.34192 0.34215 0.34219 0.34226 0.34268 0.34355 0.34602 0.34628 0.35190 0.35223 0.35276 0.35279 0.35377 0.35470 0.36146 0.39663 0.42212 0.42320 0.42557 0.44989 0.45347 0.46368 0.46433 0.46480 0.46939 0.48274 0.49094 0.50243 0.51192 0.52647 0.85751 0.91893 0.92995 RFO step: Lambda=-1.91478571D-08. 1 2 3 0.00215352 0.00000171 0.00000000 0.00000110 0.00000008 0.00000008 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 R44 R45 R46 R47 R48 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 A78 A79 A80 A81 A82 A83 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 D108 D109 D110 D111 D112 D113 D114 2.40204 2.64827 2.84153 2.39598 2.64631 1.88058 2.36002 2.79552 2.59263 1.92990 2.60400 2.77271 1.94824 2.93186 2.90972 2.09346 2.09180 2.92452 2.92418 2.09906 2.94555 2.08976 2.09272 2.08934 2.08867 2.09028 2.08928 2.09229 2.94109 2.88211 2.09197 2.08291 2.08446 2.08660 2.85006 2.08665 2.08703 2.67992 2.67814 2.66826 2.07249 2.67014 2.07267 2.67393 2.07037 2.67222 2.07034 2.07072 2.00473 1.91377 2.12400 2.08791 2.07045 2.10275 2.08641 2.08995 2.00959 1.92639 1.90645 1.89622 1.87690 1.84014 1.95921 1.91134 1.89662 1.93144 1.88039 1.88272 1.93436 1.92370 1.86007 1.93570 1.92879 1.87901 1.93173 1.93164 1.95770 1.88009 1.88543 1.87436 1.94489 1.93924 1.93217 1.88460 1.87942 1.88098 2.14826 2.14924 1.98568 1.96506 1.96199 1.87586 1.90862 1.87222 1.87544 2.17119 1.92689 2.18510 1.89518 1.92451 1.93246 1.90380 1.90422 1.90335 2.13613 1.96789 2.17857 1.87463 1.88201 1.88185 1.96082 1.96810 1.89295 2.10204 2.10383 2.07731 2.10421 2.08564 2.09332 2.10468 2.08605 2.09246 2.09489 2.09366 2.09463 2.09438 2.09358 2.09523 2.09090 2.09603 2.09625 0.01065 -3.13194 3.00482 -1.16139 0.87926 -0.00398 -3.11033 2.69714 -1.43644 0.59767 -0.48884 1.66076 -2.58831 -3.09987 0.04072 0.08568 -3.05691 0.02627 -3.11383 3.07063 -0.06948 1.44461 -2.67349 -0.61335 -1.59955 0.56553 2.62567 -1.05226 3.07835 1.02574 3.07654 0.92397 -1.12865 1.06103 -1.09154 3.13903 -1.04047 3.10005 1.01758 1.12983 -1.01283 -3.09530 3.11342 0.97076 -1.11171 -1.00824 -3.09135 1.09888 1.13301 -0.95009 -3.04305 -3.09574 1.10434 -0.98862 -1.00079 -3.10332 1.09041 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0.00018 0.00018 0.00017 0.00018 0.00018 0.00013 0.00014 0.00014 0.00035 0.00036 0.00036 0.00037 0.00038 0.00038 0.00039 0.00039 0.00039 0.00080 0.00073 0.00072 0.00065 0.00075 0.00068 0.00057 0.00063 0.00060 0.00059 0.00066 0.00063 0.00054 0.00061 0.00058 -0.00132 -0.00101 -0.00142 -0.00111 -0.00148 -0.00117 0.00079 0.00073 0.00082 0.00075 0.00078 0.00072 -0.00006 -0.00005 0.00000 0.00001 0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00014 0.00002 -0.00010 0.00005 -0.00002 -0.00005 -0.00010 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00014 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00018 -0.00005 -0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00009 0.00007 0.00002 -0.00007 0.00008 -0.00015 0.00015 0.00015 -0.00015 -0.00011 -0.00011 0.00006 -0.00003 0.00001 0.00013 -0.00002 0.00000 -0.00010 0.00020 -0.00020 0.00012 -0.00019 0.00008 0.00000 -0.00006 0.00003 -0.00005 -0.00004 0.00007 0.00006 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00006 -0.00008 -0.00005 0.00025 -0.00019 -0.00005 0.00014 0.00005 -0.00009 0.00003 -0.00016 0.00001 -0.00003 -0.00002 0.00014 0.00007 0.00002 -0.00015 0.00012 -0.00002 0.00002 -0.00003 -0.00005 0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00157 -0.00163 -0.00160 0.00010 0.00035 0.00047 0.00023 0.00019 0.00043 0.00019 0.00015 -0.00034 -0.00034 -0.00031 -0.00030 0.00026 0.00036 -0.00133 -0.00123 -0.00173 -0.00208 -0.00178 -0.00015 -0.00050 -0.00020 0.00106 0.00109 0.00112 0.00097 0.00100 0.00103 0.00090 0.00093 0.00096 0.00106 0.00130 0.00138 0.00128 0.00153 0.00160 0.00124 0.00149 0.00156 0.00048 0.00055 0.00049 0.00046 0.00053 0.00047 0.00033 0.00040 0.00034 0.00124 0.00124 0.00125 0.00128 0.00128 0.00129 0.00135 0.00135 0.00136 0.00182 0.00172 0.00180 0.00170 0.00179 0.00169 0.00102 0.00114 0.00106 0.00128 0.00140 0.00133 0.00125 0.00137 0.00129 -0.00276 -0.00249 -0.00304 -0.00277 -0.00312 -0.00285 0.00121 0.00116 0.00124 0.00118 0.00119 0.00113 -0.00007 -0.00006 -0.00002 -0.00001 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 2.40198 2.64841 2.84155 2.39588 2.64636 1.88056 2.35997 2.79542 2.59264 1.92989 2.60399 2.77274 1.94823 2.93182 2.90974 2.09342 2.09184 2.92454 2.92420 2.09906 2.94570 2.08975 2.09273 2.08935 2.08864 2.09028 2.08927 2.09228 2.94128 2.88206 2.09189 2.08291 2.08445 2.08659 2.85007 2.08665 2.08703 2.67992 2.67813 2.66825 2.07249 2.67015 2.07267 2.67394 2.07037 2.67221 2.07034 2.07072 2.00474 1.91392 2.12390 2.08798 2.07047 2.10268 2.08649 2.08980 2.00974 1.92654 1.90629 1.89611 1.87679 1.84021 1.95919 1.91135 1.89675 1.93142 1.88039 1.88262 1.93455 1.92351 1.86018 1.93551 1.92888 1.87901 1.93167 1.93168 1.95764 1.88005 1.88550 1.87442 1.94489 1.93922 1.93214 1.88461 1.87945 1.88099 2.14829 2.14927 1.98562 1.96499 1.96194 1.87610 1.90844 1.87217 1.87558 2.17124 1.92681 2.18514 1.89502 1.92452 1.93243 1.90378 1.90435 1.90342 2.13615 1.96773 2.17870 1.87460 1.88203 1.88182 1.96077 1.96815 1.89298 2.10205 2.10382 2.07731 2.10421 2.08564 2.09333 2.10468 2.08605 2.09245 2.09489 2.09366 2.09462 2.09437 2.09358 2.09523 2.09090 2.09603 2.09626 0.01069 -3.13189 3.00325 -1.16302 0.87767 -0.00389 -3.10998 2.69761 -1.43621 0.59786 -0.48841 1.66095 -2.58817 -3.10022 0.04038 0.08537 -3.05721 0.02653 -3.11347 3.06930 -0.07071 1.44288 -2.67557 -0.61513 -1.59970 0.56504 2.62548 -1.05120 3.07944 1.02686 3.07750 0.92496 -1.12761 1.06193 -1.09061 3.14000 -1.03941 3.10135 1.01896 1.13111 -1.01131 -3.09370 3.11466 0.97224 -1.11015 -1.00777 -3.09080 1.09936 1.13347 -0.94956 -3.04258 -3.09541 1.10474 -0.98828 -0.99955 -3.10208 1.09167 3.11479 1.01226 -1.07717 1.06186 -1.04068 -3.13011 -1.82627 1.31374 0.32254 -2.82064 2.43463 -0.70855 -1.03427 -3.11910 1.05599 3.05488 0.97006 -1.13804 1.02606 -1.05877 3.11632 -0.16464 3.01347 2.03114 -1.07394 -2.22539 0.95272 -1.46161 1.67803 2.75486 -0.38868 0.60914 -2.53440 3.13498 -0.00272 -0.00470 3.14080 -3.13692 0.00162 0.00275 3.14129 0.00369 3.14122 3.14136 -0.00429 0.00020 -3.13996 -3.13833 0.00469 -0.00068 3.13761 -3.13820 0.00009 -0.00126 -3.13954 3.13890 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010092 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.562858e-07 Optimization completed on the basis of negligible forces. -- 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 R44 R45 R46 R47 R48 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 15 18 15 17 45 17 10 15 35 13 14 36 9 10 25 26 11 12 27 13 28 29 30 31 32 33 34 16 17 37 38 39 40 19 41 42 20 21 22 43 23 44 24 46 24 47 48 1.2711 1.4014 1.5037 1.2679 1.4004 0.9952 1.2489 1.4793 1.372 1.0213 1.378 1.4673 1.031 1.5515 1.5398 1.1078 1.1069 1.5476 1.5474 1.1108 1.5587 1.1059 1.1074 1.1056 1.1053 1.1061 1.1056 1.1072 1.5564 1.5251 1.107 1.1022 1.103 1.1042 1.5082 1.1042 1.1044 1.4182 1.4172 1.412 1.0967 1.413 1.0968 1.415 1.0956 1.4141 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 15 17 10 10 15 13 13 14 9 9 9 10 10 25 8 8 8 11 11 12 6 6 6 8 8 13 9 9 9 29 29 30 9 9 9 32 32 33 1 1 7 7 7 7 16 16 17 2 2 3 14 14 14 38 38 39 4 4 5 2 2 2 19 19 41 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 4 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 45 15 35 35 14 36 36 10 25 26 25 26 26 11 12 27 12 27 27 8 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 10 10 16 17 37 17 37 37 3 6 6 38 39 40 39 40 40 5 14 14 19 41 42 41 42 42 20 21 21 22 43 43 23 44 44 24 46 46 24 47 47 23 48 48 114.8627 109.6511 121.696 119.6283 118.6282 120.4786 119.5423 119.7451 115.141 110.374 109.2315 108.6452 107.5386 105.4324 112.2547 109.5116 108.6683 110.6634 107.7386 107.8719 110.8305 110.2199 106.5739 110.9072 110.5118 107.6593 110.6797 110.6751 112.1679 107.7214 108.0273 107.3929 111.434 111.11 110.7052 107.9795 107.683 107.7724 123.0862 123.1425 113.7712 112.5899 112.4138 107.4786 109.3561 107.2702 107.4547 124.3998 110.4029 125.1973 108.5858 110.2664 110.722 109.0799 109.1035 109.0538 122.3915 112.7517 124.823 107.4081 107.8312 107.8219 112.3468 112.7639 108.4578 120.4382 120.5408 119.0209 120.5625 119.4987 119.9385 120.5892 119.5216 119.889 120.0284 119.9579 120.0133 119.999 119.9533 120.0476 119.7995 120.0939 120.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 18 18 15 15 15 45 45 15 15 15 35 35 35 10 10 35 35 14 14 36 36 13 13 13 36 36 36 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 6 6 8 8 28 28 7 7 7 17 17 17 37 37 37 7 7 16 16 37 37 2 2 41 41 42 42 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 20 20 46 46 21 21 47 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 18 18 18 17 17 10 10 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 6 19 41 42 5 14 8 13 28 8 13 28 2 3 2 3 1 10 1 10 16 17 37 16 17 37 11 12 27 11 12 27 11 12 27 6 13 28 6 13 28 6 13 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 1 7 1 7 38 39 40 38 39 40 38 39 40 4 5 4 5 4 5 20 21 20 21 20 21 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 0.61 -179.4467 172.1637 -66.5428 50.378 -0.2282 -178.2089 154.535 -82.3018 34.244 -28.0084 95.1548 -148.2994 -177.6096 2.3331 4.9092 -175.1481 1.5053 -178.4094 175.934 -3.9808 82.7699 -153.1799 -35.1426 -91.6475 32.4026 150.44 -60.2901 176.3766 58.7705 176.2727 52.9393 -64.6668 60.7928 -62.5406 179.8533 -59.6146 177.6198 58.3031 64.7345 -58.0311 -177.3478 178.3858 55.6202 -63.6964 -57.768 -177.1212 62.961 64.9169 -54.4362 -174.3541 -177.3727 63.2742 -56.6437 -57.3412 -177.8074 62.4761 178.3911 57.9249 -61.7916 60.7624 -59.7038 -179.4203 -104.7417 75.1729 18.3767 -161.7087 139.3916 -40.6937 -59.3178 -178.7764 60.4426 174.9585 55.4999 -65.2811 58.7174 -60.7411 178.4779 -9.2754 172.8017 116.5495 -61.3734 -127.3268 54.7503 -83.8137 96.0778 157.771 -22.3375 34.8332 -145.2753 179.6251 -0.1522 -0.2681 179.9547 -179.7352 0.0903 0.1578 179.9834 0.2102 179.9774 179.9865 -0.2463 0.0101 -179.9069 -179.8148 0.2681 -0.0388 179.7707 -179.8058 0.0037 -0.0707 -179.8801 179.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313663 0.000000 3.969785 2.296697 0.000000 4.726640 7.881050 6.256952 0.000000 5.155331 8.822797 7.295418 2.261594 0.000000 2.735203 2.249121 2.320553 5.949541 7.113526 0.000000 2.322178 5.365222 3.987459 2.624403 3.609579 3.532356 0.000000 3.231258 4.656221 4.316872 4.872438 6.452804 2.469551 3.265782 0.000000 4.630262 4.834905 4.742225 6.055181 7.837590 3.037935 4.633159 1.542243 0.000000 2.424942 3.628838 2.904680 4.611020 5.982491 1.439948 2.417018 1.534046 2.591677 0.000000 5.412298 5.217511 4.607963 5.937043 7.933709 3.622340 4.825699 2.512995 1.531242 3.051201 0.000000 5.663272 6.188531 6.266541 6.754138 8.570070 4.435420 5.713006 2.552390 1.529320 3.941794 2.502205 0.000000 1.229359 4.303997 3.456814 3.897924 4.792281 2.386202 1.387957 2.509758 3.917966 1.525523 4.450898 5.059086 0.000000 2.891689 6.418224 5.033198 2.421818 2.417313 4.777707 1.445175 4.581073 6.015381 3.801658 6.242085 6.994171 2.492999 0.000000 3.516817 1.366535 1.226623 6.576490 7.627070 1.381618 4.127698 3.742671 4.121275 2.490144 4.341327 5.592122 3.210399 5.258733 0.000000 3.537893 6.402692 4.847901 3.486474 3.003582 5.215234 2.439043 5.634565 6.982342 4.533278 7.078157 8.132467 3.297595 1.521283 5.311063 0.000000 4.252775 7.763423 6.222521 1.354656 1.226487 5.982028 2.454446 5.294300 6.653424 4.802216 6.722591 7.450746 3.708468 1.519622 6.529972 2.496488 0.000000 5.441811 1.432007 2.701619 8.805035 9.647428 3.570874 6.333189 5.987479 6.102845 4.848283 6.269670 7.486737 5.430353 7.279509 2.371651 6.994089 8.634589 0.000000 6.432940 2.388463 4.178349 10.160982 10.942976 4.627459 7.628059 6.988224 6.985235 6.017196 7.306938 8.233836 6.598866 8.548121 3.653892 8.286339 9.950389 1.500498 0.000000 6.640342 3.223999 5.017209 10.701300 11.228288 5.331910 8.106043 7.710193 7.891612 6.715577 8.373636 9.098227 7.039268 8.855849 4.464630 8.509568 10.327405 2.508023 1.394945 0.000000 7.456280 3.224461 5.017555 11.039306 12.008615 5.332422 8.570740 7.501951 7.213187 6.716110 7.466069 8.349646 7.522655 9.610713 4.465054 9.447552 10.958273 2.508252 1.394973 2.416055 0.000000 7.811427 4.446954 6.371965 12.017007 12.524225 6.516571 9.407301 8.803516 8.888031 7.930300 9.444224 9.983942 8.282621 10.152614 5.753233 9.836316 11.634940 3.790514 2.416092 1.394931 2.789731 0.000000 8.515706 4.447154 6.372114 12.318793 13.228148 6.516828 9.810382 8.621550 8.291384 7.930584 8.649589 9.306720 8.696999 10.817188 5.753420 10.658010 12.198197 3.790576 2.416057 2.789782 1.394791 2.415964 0.000000 8.673463 4.946415 6.951111 12.768136 13.465127 7.034594 10.186489 9.216496 9.068198 8.472728 9.567811 10.079588 9.035731 11.061976 6.299545 10.832467 12.507646 4.290389 2.789892 2.416012 2.416054 1.394750 1.395015 0.000000 3.015630 4.826291 4.890199 5.375258 6.694932 2.745571 3.687585 1.098946 2.156399 2.158849 3.456761 2.742565 2.708515 4.826572 4.123507 5.934516 5.621647 6.232556 7.074212 7.642962 7.620301 8.649236 8.629037 9.101184 0.000000 3.585729 5.628954 4.968426 4.074727 5.805065 3.400915 3.041265 1.098309 2.171375 2.159675 2.771421 2.788811 2.728437 4.251216 4.591576 5.476041 4.669995 6.913030 7.992957 8.706330 8.539526 9.836052 9.688543 10.285019 1.751272 0.000000 4.748724 4.127166 4.492605 6.886537 8.542095 2.713525 5.147405 2.167519 1.096919 2.828557 2.145780 2.131463 4.216415 6.534877 3.685908 7.361456 7.355126 5.388746 6.119574 7.042669 6.253178 7.962504 7.273399 8.065572 2.500766 3.072943 0.000000 3.236756 3.911637 2.590629 4.366456 5.938403 2.061872 2.463153 2.176697 2.873406 1.095515 2.740301 4.291928 2.140905 3.884399 2.614581 4.466445 4.725039 4.927769 6.236776 7.067126 6.886377 8.337526 8.184727 8.833871 3.073705 2.510702 3.216914 0.000000 5.577018 6.026265 5.100321 5.223288 7.342660 4.242886 4.584689 2.727749 2.184171 3.330697 1.095326 2.839692 4.505360 5.918693 4.996911 6.846619 6.163334 7.069604 8.201914 9.232675 8.447586 10.358644 9.665307 10.554157 3.731299 2.534496 3.068731 2.888507 0.000000 6.439429 5.780586 5.358045 6.929675 8.980384 4.459304 5.918891 3.472968 2.173890 4.083467 1.095739 2.675957 5.520845 7.333694 5.071092 8.149414 7.776008 6.747344 7.669799 8.817491 7.632345 9.802836 8.752028 9.773519 4.298822 3.744966 2.528960 3.773775 1.770029 0.000000 5.202713 4.514720 3.680716 5.926890 7.833104 3.163593 4.574475 2.831011 2.186621 2.780149 1.093924 3.462593 4.214299 6.002164 3.579153 6.624642 6.609159 5.429193 6.560910 7.673646 6.768082 8.802483 8.025194 8.957904 3.824899 3.232567 2.454817 2.217967 1.775835 1.756639 0.000000 5.543778 6.300537 6.661955 7.140011 8.764768 4.588143 5.969855 2.798483 2.171643 4.227009 3.462745 1.094985 5.163690 7.163002 5.841115 8.342690 7.697509 7.664062 8.284634 9.018634 8.433172 9.824419 9.289714 9.949913 2.536340 3.131977 2.478648 4.810808 3.833582 3.698511 4.316567 0.000000 6.620842 6.575133 6.770166 7.684525 9.577117 5.078855 6.661716 3.505379 2.176290 4.758173 2.748605 1.095066 6.002309 7.987118 6.099706 9.067241 8.440222 7.789958 8.444899 9.395251 8.380370 10.204830 9.278781 10.151442 3.746149 3.798811 2.463811 4.994068 3.217752 2.464646 3.707385 1.769775 0.000000 5.930377 6.982214 6.771163 6.256920 8.152465 5.054719 5.646197 2.826276 2.179502 4.273276 2.767678 1.095250 5.228372 6.843632 6.230182 8.083605 7.079520 8.276222 9.128103 9.986933 9.309824 10.931826 10.316758 11.083930 3.110097 2.617097 3.057995 4.514657 2.665370 3.002912 3.812845 1.771989 1.773335 0.000000 2.950417 2.348365 3.190694 6.620755 7.715391 1.015869 4.221961 2.629493 3.065062 2.121259 3.991770 4.258527 2.925457 5.397666 2.059071 5.925575 6.618092 3.778506 4.541995 5.142090 5.167958 6.191133 6.212465 6.663838 2.535419 3.674211 2.521352 2.944227 4.708313 4.720118 3.729900 4.194310 4.876097 5.008936 0.000000 3.206813 5.623577 4.002714 2.299307 3.831577 3.765520 1.016015 3.251292 4.416060 2.511075 4.307663 5.503192 2.081453 2.116784 4.297275 2.969763 2.614671 6.545374 7.909554 8.534568 8.752170 9.856679 10.045519 10.544699 3.930035 2.877941 5.043887 2.154167 3.922284 5.374364 4.043231 5.936712 6.382560 5.345549 4.556205 0.000000 2.562535 6.584380 5.541598 3.115149 2.702437 4.942171 2.062546 4.701818 6.220742 4.076732 6.693937 7.086201 2.605503 1.096434 5.559062 2.153145 2.114272 7.527383 8.676241 8.851807 9.771878 10.081821 10.898359 11.038643 4.693016 4.428043 6.688846 4.429050 6.440053 7.786547 6.547409 7.087055 8.128179 6.970010 5.380670 2.932981 0.000000 3.102343 5.619025 4.263023 4.383748 4.016245 4.708677 2.698180 5.569489 6.884164 4.318389 7.081040 8.117092 3.102752 2.171173 4.661153 1.095342 3.458180 6.140998 7.369761 7.504803 8.586223 8.816981 9.753832 9.856253 5.790777 5.624007 7.103199 4.367584 7.018655 8.137002 6.548578 8.266415 9.024215 8.214234 5.371498 3.369275 2.508501 0.000000 4.313844 7.357906 5.874842 3.939203 2.768766 6.235971 3.393361 6.597590 7.992515 5.568005 8.125369 9.081601 4.246843 2.171721 6.330364 1.095123 2.737089 7.898512 9.141234 9.251795 10.353723 10.548217 11.526709 11.614569 6.817513 6.379063 8.389676 5.546230 7.848321 9.202134 7.703727 9.242689 10.046777 8.985609 6.891057 3.933223 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8.291978 7.833603 9.225908 9.024848 5.043633 5.564195 6.766397 4.976492 7.649316 8.497182 7.123480 7.507309 8.697587 7.937316 4.715518 3.479745 2.462345 0.000000 4.171441 6.617192 5.649142 3.929782 2.787076 5.862284 3.459640 6.720697 8.146053 5.634969 8.690727 9.202694 4.222174 2.197335 5.871412 1.103049 2.725322 7.102600 8.003229 7.696453 9.381024 8.835987 10.339936 10.098581 6.607148 6.809339 8.280729 6.014866 8.748372 9.751362 8.240582 9.098444 10.200084 9.321234 6.304997 4.047605 2.501731 1.796244 0.000000 4.100306 4.992646 4.147127 3.449407 3.424441 4.651049 2.797311 6.084688 7.330330 4.779851 7.815843 8.558614 3.699145 2.203998 4.372916 1.104183 2.812345 5.341163 6.251646 6.011047 7.633391 7.220447 8.621241 8.443209 6.071101 6.417428 7.279798 5.107533 8.060242 8.807584 7.228670 8.517513 9.456546 8.851823 5.135979 3.027836 3.089597 1.797433 1.797544 0.000000 7.052677 2.120653 2.803993 6.338520 8.223690 3.992713 5.661416 6.260882 6.200546 5.142758 6.134101 7.631420 5.943561 6.735172 2.750899 6.800297 7.119171 1.104209 2.181806 3.442910 2.690661 4.619547 4.089591 4.878672 6.693555 7.127539 5.507828 4.954001 6.979625 6.476315 5.229319 7.939700 7.877659 8.394754 4.351646 4.864593 7.663853 6.901037 7.787672 6.045133 0.000000 6.394347 2.120682 2.590674 5.479712 7.042621 3.912816 4.875411 6.358685 6.714787 5.038944 6.880746 8.161880 5.376476 5.660407 2.631806 5.429603 6.042812 1.104411 2.187088 2.744363 3.409239 4.126917 4.597352 4.885038 6.631337 7.177540 6.120549 5.035830 7.612309 7.450380 6.011203 8.325478 8.616862 8.858626 4.298192 4.178943 6.665975 5.592555 6.335198 4.543537 1.791983 0.000000 7.184507 3.261269 4.741217 7.251891 8.244425 5.090785 6.240344 7.497017 7.940385 6.395029 8.518197 9.174439 6.516334 6.748565 4.261506 5.952963 7.403490 2.744114 2.178445 1.096715 3.436947 2.177646 3.921050 3.442039 7.395218 8.420502 7.195407 6.776258 9.326401 9.069242 7.851571 9.036957 9.651253 9.981336 5.000210 5.884705 7.653583 5.815305 6.709665 5.059745 3.776545 2.559186 0.000000 8.779535 3.460718 5.081467 8.767702 10.570898 5.491525 7.800919 7.593202 7.180138 6.824177 7.263325 8.358276 7.814351 8.913198 4.602203 8.811571 9.463605 2.745758 2.177927 3.437346 1.096812 3.920558 2.178089 3.441456 7.861861 8.594904 6.232447 6.808981 8.279452 7.299899 6.564079 8.548254 8.350964 9.302267 5.430559 7.123788 9.779549 8.713369 9.806225 8.059439 2.463124 3.718634 4.342939 0.000000 5.751262 6.782149 4.615252 0.995159 2.406916 6.171343 3.629344 7.013855 8.023547 5.677375 7.722127 9.364296 4.940123 3.300987 5.677205 4.245409 1.971972 6.841712 8.211628 8.557489 9.353283 9.934622 10.629639 10.892640 7.591242 6.928643 8.307738 5.176135 7.598198 8.670670 6.938732 9.783003 10.157480 9.360053 7.109047 3.253090 3.973483 5.219688 4.507312 4.146704 6.894276 6.051264 7.879880 9.351102 0.000000 9.308458 5.250655 7.108769 9.749675 10.629533 7.159835 8.651473 9.449514 9.713028 8.557359 10.407689 10.770661 8.775164 9.133690 6.480568 8.197222 9.848280 4.715778 3.448736 2.176926 3.919336 1.095592 3.440960 2.180221 9.204541 10.452596 8.819557 9.023806 11.318391 10.807311 9.835368 10.498727 11.114861 11.690602 6.819741 8.351428 9.976189 7.922624 8.858914 7.349656 5.575940 4.837817 2.506423 5.016147 10.358070 0.000000 10.591548 5.378456 7.340997 10.925528 12.522491 7.452441 9.839022 9.528611 9.104130 8.884956 9.409440 10.086914 9.780539 10.834324 6.711114 10.462518 11.479672 4.717079 3.448811 3.919905 2.177758 3.441322 1.095576 2.179762 9.586697 10.596159 8.055253 9.050030 10.473720 9.372765 8.842357 10.084098 10.008605 11.118827 7.144143 9.268095 11.689917 10.244272 11.388351 9.665616 4.784011 5.539792 5.016620 2.506562 11.517917 4.347657 0.000000 10.817996 6.063746 8.143960 11.338984 12.551758 8.133093 10.192451 10.328377 10.214683 9.609426 10.788835 11.174593 10.183344 10.929709 7.450388 10.213184 11.644846 5.445142 3.936961 3.441738 3.441792 2.181239 2.180557 1.095775 10.169128 11.403692 9.187341 9.975948 11.813889 10.939876 10.251606 10.968274 11.274888 12.196728 7.719374 9.771602 11.776421 9.920885 10.996648 9.382053 5.954669 5.961004 4.347363 4.347088 11.946181 2.512441 2.512302 0.000000 0.2308713 0.1202931 0.0887463 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= 268 268 269 269 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15015 LenP2D= 45223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.13D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.80710352723 -1145.67423966294 0.132863864294 -1146.19039645036 -0.516156787428 -1146.14650884673 0.043887603631 -1146.32866281423 -0.182153967497 -1146.41291247066 -0.084249656428 -1146.41504668804 -0.002134217379 -1146.41544428634 -0.000397598303 -1146.41548418293 -0.000039896587 -1146.41560806138 -0.000123878455 -1146.41560724461 0.000000816773 -1146.41560864769 -0.000001403085 -1146.41560870861 -0.000000060913 -1146.41560875776 -0.000000049153 -1146.41560876299 -0.000000005229 -1146.41560876310 -0.000000000109 -1146.41560876308 0.000000000022 -1146.41560876306 0.000000000015 -1146.41560876 18 1.142388494941e+03 -6.727314297266e+03 2.413995975618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.23059002e-02 -1.38528439e+00 5.31939214e-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 43 44 45 46 47 48 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010241229 0.024856118 -0.041451075 -0.007165415 -0.015089871 -0.026439013 0.017673487 0.020768680 0.042852377 -0.010767759 -0.029518209 0.014900193 0.028186181 0.025417381 -0.006905523 -0.020794931 -0.010872697 0.001404536 -0.007182369 -0.009640417 -0.005424056 -0.004704785 -0.007270660 -0.007139878 0.005130982 0.000971142 0.008357698 -0.000198846 0.002044764 0.001035665 -0.006211910 -0.002025357 0.004090095 0.000742851 0.002941338 -0.005422680 0.026107660 -0.011782001 0.042720206 0.001106376 -0.007583494 -0.000069704 0.015750643 -0.021025828 -0.032194333 -0.000126462 0.015666303 0.004593825 -0.018915555 0.008124588 -0.011567593 -0.017997728 0.013836355 0.015061994 0.016081411 -0.000223767 0.005656351 0.001436532 0.008613519 -0.005283461 -0.002472653 -0.008345899 0.005076292 -0.002689936 0.008520311 -0.007898341 -0.007031987 -0.009193972 0.002891799 -0.011607700 -0.000761911 -0.005236181 -0.000901387 0.002964439 -0.007507065 0.005771533 -0.000285564 0.002454428 -0.007492710 0.002861980 -0.000667748 0.000502378 -0.001437297 0.006261705 0.007533031 -0.000067688 0.001038034 -0.001855701 -0.005875393 0.002745930 -0.002166575 0.005477640 0.004592124 -0.000226485 -0.000962926 -0.008013101 -0.002903896 -0.005043287 0.002344025 0.007326545 -0.001629909 0.000859725 -0.002569176 0.001145774 -0.003812378 0.000658836 -0.002457414 0.003597882 -0.000876612 0.002430271 -0.006662591 -0.004081924 -0.001844545 -0.002952799 0.003737566 0.004295944 -0.002090150 -0.000104803 -0.001534900 0.005875682 0.002188420 -0.001703166 0.006014958 0.003889080 0.005071913 0.001813963 0.005475651 0.004103559 -0.000370084 0.003532711 -0.003697511 0.004540236 0.010978838 0.000102053 0.001700778 -0.001951562 0.004706441 -0.004269270 -0.004291722 -0.004858985 0.001617763 -0.006278893 -0.000187842 -0.002721244 0.042852377 0.011136465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.43940381005 -1146.43941479099 -0.000010980933 -1146.43941478018 0.000000010803 -1146.43941484981 -0.000000069625 -1146.43941485749 -0.000000007677 -1146.43941486037 -0.000000002881 -1146.43941486053 -0.000000000162 -1146.43941486049 0.000000000036 -1146.43941486052 -0.000000000025 -1146.43941486 9 1.140924347455e+03 -6.741628018756e+03 2.422071098016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V -18.822350 -18.806481 -18.775342 -18.755659 -18.733673 -14.040583 -14.022325 -10.052390 -10.047367 -9.997930 -9.963982 -9.963536 -9.956002 -9.926334 -9.917445 -9.917246 -9.916945 -9.916538 -9.916443 -9.907503 -9.899276 -9.896530 -9.883644 -9.883229 -1.027740 -1.013216 -0.947602 -0.946445 -0.931502 -0.865027 -0.847002 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105.853788 105.847951 105.842819 105.843108 105.844374 1.140924347455D+03 PT14963.500S 2017-07-26T08:49:50.000+02:00 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 43 44 45 46 47 48 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.223196 -0.261726 -0.273512 -0.412820 -0.214202 -0.387256 -0.381650 -0.487943 0.011019 -0.247101 -0.745840 -0.724927 0.220133 -0.122581 0.272983 -0.676163 0.147677 -0.425518 0.482118 -0.400787 -0.404238 -0.230820 -0.231411 -0.237743 0.230263 0.224931 0.217875 0.270427 0.208087 0.219132 0.242862 0.218207 0.220389 0.209481 0.327019 0.329497 0.287990 0.260974 0.243311 0.214088 0.224742 0.228185 0.243973 0.240550 0.392699 0.233460 0.232304 0.235060 0.00000 -14.04058 -14.02233 -10.05239 -10.04737 -9.99793 -9.96398 -9.96354 -9.95600 -9.92633 -9.91744 -9.91725 -9.91695 -9.91654 -9.91644 -9.90750 -9.89928 -9.89653 -9.88364 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|43 H 1S|2S|44 H 1S|2S|45 H 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0.51689 0.28617 0.51186 0.20409 0.50967 0.28178 0.51083 0.27423 0.51330 0.25874 0.51135 0.27321 0.51114 0.27395 0.50979 0.28091 0.48787 0.18221 0.47095 0.13768 0.50347 0.21236 0.50802 0.23479 0.50756 0.24876 0.50927 0.27600 0.51334 0.25636 0.51110 0.25381 0.51542 0.24968 0.51558 0.25025 0.47042 0.14107 0.51567 0.25483 0.51571 0.25471 0.51554 0.25257 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 43 44 45 46 47 48 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.267105 -0.291904 -0.322911 -0.422622 -0.226297 -0.381192 -0.401497 -0.474315 -0.001596 -0.245320 -0.723825 -0.713268 0.224340 -0.115471 0.312190 -0.677150 0.160939 -0.425000 0.476240 -0.376950 -0.394006 -0.223453 -0.224267 -0.230832 0.233608 0.224574 0.196943 0.284043 0.208547 0.214948 0.227957 0.215443 0.214916 0.209301 0.329922 0.391370 0.284168 0.257186 0.243677 0.214730 0.230305 0.235092 0.234896 0.234173 0.388507 0.229499 0.229580 0.231888 0.00000 -1.66305352e+00 -4.21751461e-01 5.57594859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2271 -1.0720 1.4173 4.5854 -145.8448 -138.2273 -142.6382 -8.8021 9.7232 -1.9170 -3.6080 4.0095 -0.4014 -8.8021 9.7232 -1.9170 -240.8202 -22.7128 -22.2229 -55.9725 -44.8182 12.9431 -10.3921 28.1847 -28.4763 21.9749 -9666.3741 -5153.6885 -1066.1536 -87.1329 299.7007 49.2160 -342.1334 253.7919 -207.2077 -2760.2965 -1819.9950 -964.9495 -263.0884 65.8068 214.9332 0 -1146.4394149 3.005E-9 8.306E-6 -2.6824903,2.9809564,-0.2984661,-6.5441352,7.2289575,-1.4252482 C01 [X(C17H24N2O5)] -1.6630535 -0.4217515 0.5575949 @ -0.000007199 -0.000000674 -0.000004710 -0.000019226 -0.000002781 -0.000001186 -0.000004524 -0.000006871 -0.000019132 0.000004602 0.000015561 0.000004672 -0.000012018 -0.000016262 0.000008092 0.000006762 0.000026820 -0.000010839 -0.000002680 -0.000031851 0.000005435 0.000002282 -0.000003485 -0.000011707 0.000004925 0.000012196 -0.000004121 -0.000029113 -0.000004739 0.000011160 0.000001963 0.000002686 0.000005008 -0.000002383 -0.000007711 -0.000002931 0.000005553 0.000015282 -0.000000092 0.000013253 -0.000015343 -0.000000809 0.000036304 0.000004494 0.000018126 -0.000020393 0.000013730 -0.000004033 0.000013889 0.000010469 -0.000011257 0.000007243 0.000005519 -0.000004135 -0.000005598 0.000000912 0.000001035 0.000000657 -0.000002898 -0.000004012 0.000005678 0.000005218 0.000005425 0.000002726 -0.000000166 0.000002179 -0.000003103 0.000002178 -0.000001409 -0.000001257 -0.000002448 0.000003435 0.000000894 0.000005962 0.000003319 -0.000000782 0.000001029 0.000002287 -0.000002561 -0.000006077 0.000000485 0.000006265 -0.000000724 -0.000000544 -0.000000832 -0.000000473 -0.000003267 0.000002182 -0.000002147 -0.000000295 -0.000001262 -0.000001081 -0.000004111 0.000001325 0.000002290 0.000001194 -0.000001101 0.000002159 -0.000001787 -0.000001347 -0.000000438 0.000000801 0.000000958 -0.000015940 0.000005916 -0.000000761 0.000003229 0.000001136 -0.000005916 0.000015214 -0.000001439 0.000003972 -0.000005462 0.000001544 0.000002188 -0.000002184 -0.000005550 0.000010374 0.000000998 0.000003210 -0.000006130 -0.000006661 -0.000003154 0.000001048 -0.000003507 0.000007334 -0.000000838 -0.000000269 0.000001152 -0.000000646 -0.000000393 0.000000187 -0.000005911 -0.000005081 0.000003793 -0.000000277 -0.000000150 0.000001439 0.000000453 0.000000107 0.000001163 0.000000365 -0.000000236 0.000000994 312.19229999999976 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000100086 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22063.inp" -scrdir="/scratch/" chk=000100086-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100086 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000133 0.000044 0.085973 0.024920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.547677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.1931974801 288 672 288 90 90 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 48 48 48 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 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360920 0.000000 4.625234 2.362033 0.000000 4.795352 5.995722 3.873648 0.000000 5.141507 7.570556 5.792807 2.322594 0.000000 3.384762 2.277451 2.344169 5.241493 6.684496 0.000000 2.329566 4.498692 2.958992 2.635688 3.671201 3.084534 0.000000 2.855456 4.702044 4.324039 6.084431 7.272443 2.485811 3.768118 0.000000 4.400709 4.877064 4.798272 7.145267 8.592478 3.056987 5.040061 1.551474 0.000000 2.492339 3.683888 2.888989 4.733727 6.095936 1.479325 2.461705 1.539760 2.609170 0.000000 5.213469 5.294897 4.740900 6.957693 8.665396 3.706238 5.322765 2.573088 1.547592 3.131987 0.000000 5.184727 6.229614 6.329162 8.480552 9.751530 4.436850 6.286283 2.530862 1.547411 3.942097 2.545513 0.000000 1.271103 4.433916 3.402149 3.956531 4.833346 2.492375 1.377978 2.552140 3.971174 1.558720 4.539251 5.077982 0.000000 2.823312 5.621165 4.154021 2.437021 2.461929 4.419635 1.467255 5.004516 6.386777 3.847758 6.719860 7.525104 2.470361 0.000000 4.325533 1.401404 1.267899 4.842322 6.513904 1.371963 3.266561 3.743941 4.144699 2.490666 4.430581 5.613457 3.247491 4.528902 0.000000 3.397914 5.559984 4.619950 3.491230 3.057788 4.765261 2.515846 5.754365 7.133995 4.603406 7.683945 8.247026 3.268868 1.556359 4.781846 0.000000 4.239759 6.421066 4.592097 1.400366 1.248868 5.477481 2.487051 6.145309 7.417091 4.902256 7.480206 8.632721 3.733190 1.525148 5.308107 2.514318 0.000000 6.567247 1.503675 2.768307 6.212206 7.873614 3.651453 5.303210 6.084218 6.212516 4.933882 6.401118 7.610918 5.557731 6.276477 2.448867 6.127053 6.798848 0.000000 7.595921 2.427473 4.240196 7.588110 9.084689 4.695451 6.571955 7.100094 7.134714 6.104655 7.480383 8.401104 6.719163 7.460068 3.712922 7.079359 8.065542 1.508188 0.000000 7.782230 3.215463 5.005336 7.930825 9.115991 5.300731 6.877439 7.711937 7.943145 6.702306 8.471262 9.149855 7.056824 7.546866 4.443245 6.879379 8.206528 2.540256 1.418153 0.000000 8.653757 3.330492 5.189384 8.749391 10.378842 5.521112 7.721607 7.764707 7.525096 6.936212 7.785877 8.698953 7.762849 8.719161 4.630246 8.430126 9.321459 2.540745 1.417211 2.443296 0.000000 8.959742 4.458137 6.392021 9.317834 10.414298 6.508914 8.216903 8.837113 8.983534 7.944913 9.586147 10.081166 8.321211 8.847924 5.759028 8.074997 9.544806 3.839525 2.457888 1.411984 2.823749 0.000000 9.729434 4.543608 6.538609 10.025808 11.538597 6.691825 8.938019 8.885395 8.617659 8.145414 8.987112 9.675382 8.930540 9.869758 5.906331 9.434492 10.521419 3.840829 2.458259 2.824334 1.412977 2.447560 0.000000 9.868666 5.005765 7.053592 10.281133 11.556656 7.123974 9.158301 9.374843 9.291826 8.595875 9.820847 10.326014 9.180476 9.928880 6.385743 9.279542 10.623249 4.349367 2.841188 2.448576 2.448289 1.414983 1.414077 0.000000 2.652290 4.891414 4.892187 6.623362 7.551033 2.762419 4.102192 1.107812 2.197969 2.165364 3.530654 2.720699 2.758062 5.172107 4.127122 5.679621 6.483662 6.353701 7.206729 7.650533 7.908063 8.684878 8.915171 9.271188 0.000000 2.821111 5.673054 4.949863 6.043209 7.095242 3.420565 3.894409 1.106932 2.182597 2.150209 2.818485 2.780812 2.720549 4.988405 4.585514 5.938246 6.044181 6.996004 8.093804 8.698151 8.793575 9.861145 9.947627 10.438091 1.762150 0.000000 4.802847 4.148097 4.551612 7.417319 8.933334 2.710115 5.283990 2.178102 1.110773 2.844113 2.162484 2.164088 4.288335 6.664184 3.697669 7.223206 7.726186 5.490512 6.266684 7.095568 6.563054 8.061216 7.598124 8.289537 2.550913 3.091886 0.000000 3.263369 3.926494 2.570169 4.315842 5.988158 2.084373 2.585787 2.187935 2.864632 1.105853 2.793619 4.296066 2.167562 4.022813 2.601698 5.008817 4.768302 4.963098 6.281544 7.035137 7.052697 8.336000 8.352558 8.926430 3.090554 2.515801 3.194525 0.000000 5.202581 6.153891 5.277946 6.879347 8.488510 4.377203 5.390593 2.816076 2.198154 3.460684 1.107421 2.841074 4.628288 6.689155 5.135575 7.810596 7.367021 7.244635 8.408200 9.362624 8.791318 10.526685 10.023004 10.829211 3.815806 2.608969 3.093190 3.020952 0.000000 6.271217 5.818394 5.496410 7.941084 9.725144 4.515729 6.382827 3.532297 2.196750 4.156597 1.105633 2.755804 5.611490 7.797783 5.142670 8.727823 8.532016 6.848463 7.819871 8.898584 7.930332 9.931437 9.074513 10.013098 4.370846 3.813273 2.527229 3.823390 1.787231 0.000000 5.182176 4.625220 3.830576 6.213293 8.090820 3.273544 4.816183 2.878724 2.215289 2.852112 1.105275 3.520962 4.280609 6.250888 3.697797 7.216006 6.880139 5.581073 6.761126 7.808512 7.108377 8.985013 8.384442 9.243587 3.899971 3.240563 2.506037 2.235655 1.790419 1.781751 0.000000 5.073837 6.325002 6.692496 8.854019 9.944984 4.563795 6.473146 2.770126 2.206574 4.209931 3.517998 1.106130 5.172397 7.620743 5.835116 8.171097 8.858930 7.776005 8.435381 9.041546 8.770305 9.889800 9.644435 10.172939 2.494945 3.127223 2.523892 4.803838 3.856713 3.779897 4.386438 0.000000 6.246968 6.648246 6.894253 9.300302 10.702160 5.112010 7.199882 3.505283 2.202082 4.790242 2.789810 1.105598 6.051597 8.496564 6.167065 9.215722 9.555149 7.957545 8.666231 9.507371 8.787705 10.367617 9.713072 10.464697 3.745873 3.803061 2.511835 5.024339 3.198013 2.540820 3.790392 1.789093 0.000000 5.212464 7.028082 6.820874 8.509917 9.678788 5.061445 6.417965 2.801520 2.198146 4.265837 2.815458 1.107190 5.216016 7.570260 6.249715 8.429627 8.619498 8.396243 9.289088 10.029077 9.654909 11.019236 10.681504 11.324197 3.075496 2.594077 3.094705 4.522039 2.661260 3.111151 3.854793 1.787008 1.787596 0.000000 3.679520 2.388368 3.232150 6.163364 7.444941 1.021262 3.869509 2.648216 3.064909 2.173740 4.040088 4.228675 3.086420 5.091790 2.065887 5.230127 6.277014 3.886737 4.638786 5.137952 5.378146 6.204850 6.407619 6.772646 2.570804 3.704614 2.491076 2.966640 4.801745 4.728592 3.815280 4.143890 4.865244 4.991601 0.000000 3.240650 4.014531 2.108823 2.299882 3.931723 2.946613 1.030964 4.047950 5.084524 2.570965 5.148833 6.472544 2.088698 2.171806 2.739686 3.094988 2.685723 4.632222 6.003018 6.445578 7.114015 7.830930 8.391915 8.707577 4.550208 4.287803 5.228821 2.364346 5.305769 6.146965 4.455079 6.773277 7.282879 6.680671 3.869932 0.000000 2.492185 6.408431 5.015916 3.192332 2.742872 4.915171 2.086635 4.975649 6.451766 4.100194 6.855878 7.416603 2.591887 1.107022 5.278688 2.161192 2.136455 7.207045 8.369999 8.447079 9.602092 9.716298 10.738694 10.791845 5.061571 4.761291 6.868800 4.358950 6.690652 7.958126 6.544031 7.466872 8.446308 7.328678 5.506795 2.983687 0.000000 2.877166 5.375770 4.826320 4.385603 4.052560 4.441611 2.754911 5.310903 6.715633 4.345875 7.469791 7.711497 3.028350 2.175014 4.698187 1.102230 3.461274 6.143105 6.974020 6.713493 8.291977 7.833603 9.225907 9.024848 5.043633 5.564195 6.766398 4.976492 7.649315 8.497181 7.123479 7.507309 8.697586 7.937315 4.715518 3.479744 2.462345 0.000000 4.171441 6.617192 5.649143 3.929782 2.787076 5.862285 3.459641 6.720697 8.146053 5.634969 8.690727 9.202695 4.222174 2.197335 5.871412 1.103049 2.725322 7.102601 8.003229 7.696453 9.381023 8.835987 10.339936 10.098581 6.607149 6.809340 8.280729 6.014867 8.748372 9.751362 8.240582 9.098444 10.200084 9.321233 6.304997 4.047605 2.501731 1.796245 0.000000 4.100306 4.992646 4.147127 3.449406 3.424441 4.651048 2.797311 6.084687 7.330329 4.779850 7.815843 8.558614 3.699144 2.203997 4.372916 1.104184 2.812344 5.341163 6.251646 6.011046 7.633391 7.220448 8.621240 8.443210 6.071101 6.417428 7.279798 5.107533 8.060241 8.807583 7.228670 8.517513 9.456546 8.851822 5.135979 3.027836 3.089597 1.797432 1.797544 0.000000 7.052677 2.120653 2.803993 6.338520 8.223690 3.992713 5.661415 6.260882 6.200546 5.142759 6.134102 7.631420 5.943562 6.735172 2.750899 6.800297 7.119170 1.104208 2.181806 3.442910 2.690661 4.619547 4.089591 4.878672 6.693556 7.127539 5.507828 4.954002 6.979625 6.476314 5.229319 7.939700 7.877659 8.394754 4.351646 4.864593 7.663853 6.901036 7.787671 6.045132 0.000000 6.394347 2.120682 2.590674 5.479712 7.042621 3.912816 4.875411 6.358685 6.714788 5.038945 6.880747 8.161881 5.376477 5.660408 2.631807 5.429604 6.042812 1.104411 2.187088 2.744363 3.409238 4.126917 4.597351 4.885038 6.631338 7.177541 6.120550 5.035831 7.612309 7.450380 6.011204 8.325478 8.616862 8.858627 4.298193 4.178944 6.665976 5.592555 6.335198 4.543537 1.791982 0.000000 7.184508 3.261269 4.741217 7.251891 8.244425 5.090786 6.240344 7.497016 7.940385 6.395029 8.518197 9.174439 6.516334 6.748565 4.261506 5.952963 7.403490 2.744115 2.178445 1.096715 3.436947 2.177647 3.921049 3.442040 7.395218 8.420502 7.195408 6.776258 9.326400 9.069242 7.851571 9.036958 9.651254 9.981336 5.000211 5.884705 7.653583 5.815305 6.709665 5.059745 3.776544 2.559186 0.000000 8.779536 3.460718 5.081467 8.767703 10.570898 5.491525 7.800919 7.593202 7.180138 6.824178 7.263325 8.358276 7.814352 8.913198 4.602203 8.811572 9.463606 2.745758 2.177927 3.437346 1.096812 3.920558 2.178088 3.441456 7.861861 8.594904 6.232448 6.808982 8.279451 7.299898 6.564079 8.548254 8.350964 9.302267 5.430559 7.123789 9.779549 8.713369 9.806226 8.059439 2.463124 3.718634 4.342939 0.000000 5.751262 6.782149 4.615253 0.995159 2.406916 6.171343 3.629344 7.013855 8.023547 5.677374 7.722127 9.364296 4.940123 3.300988 5.677206 4.245409 1.971972 6.841712 8.211628 8.557490 9.353283 9.934623 10.629639 10.892641 7.591242 6.928643 8.307739 5.176135 7.598197 8.670669 6.938733 9.783003 10.157480 9.360053 7.109046 3.253090 3.973483 5.219688 4.507312 4.146704 6.894276 6.051264 7.879880 9.351103 0.000000 9.308459 5.250656 7.108769 9.749675 10.629533 7.159835 8.651473 9.449514 9.713028 8.557359 10.407689 10.770661 8.775164 9.133690 6.480568 8.197223 9.848280 4.715779 3.448737 2.176926 3.919336 1.095592 3.440960 2.180222 9.204542 10.452596 8.819558 9.023806 11.318391 10.807310 9.835369 10.498728 11.114861 11.690602 6.819741 8.351428 9.976189 7.922624 8.858914 7.349656 5.575939 4.837818 2.506424 5.016147 10.358071 0.000000 10.591548 5.378456 7.340997 10.925529 12.522491 7.452441 9.839022 9.528610 9.104130 8.884956 9.409440 10.086914 9.780539 10.834324 6.711114 10.462518 11.479672 4.717079 3.448811 3.919905 2.177759 3.441323 1.095577 2.179761 9.586697 10.596159 8.055253 9.050031 10.473720 9.372764 8.842357 10.084098 10.008605 11.118827 7.144143 9.268095 11.689918 10.244272 11.388351 9.665616 4.784011 5.539792 5.016620 2.506562 11.517918 4.347657 0.000000 10.817996 6.063746 8.143960 11.338983 12.551758 8.133093 10.192450 10.328376 10.214683 9.609426 10.788835 11.174593 10.183344 10.929709 7.450387 10.213184 11.644846 5.445142 3.936961 3.441738 3.441792 2.181238 2.180557 1.095775 10.169128 11.403692 9.187341 9.975948 11.813888 10.939876 10.251606 10.968274 11.274888 12.196728 7.719374 9.771602 11.776421 9.920884 10.996647 9.382053 5.954668 5.961004 4.347363 4.347088 11.946181 2.512440 2.512302 0.000000 C17H24N2O5 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 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:11,12,16,24,22,23,20,21,8,18,9,14,19,10,13,17,15,7,6,1,4,5,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:48O1OO1OO1NNCCCCCC3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s9;s1s7s10;s7;s2s3s6;s14;s4s5s14;s2;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s14;s16;s16;s16;s18;s18;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2308713 0.1202931 0.0887463 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= 18528 NPrTT= 94104 LenC2= 15015 LenP2D= 45223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.13D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.85182089344 -1145.62828847262 0.223532420829 -1146.18582380479 -0.557535332170 -1146.08649029392 0.099333510870 -1146.37646801969 -0.289977725769 -1146.43399852588 -0.057530506193 -1146.43872180388 -0.004723278004 -1146.43934074118 -0.000618937297 -1146.43938906497 -0.000048323792 -1146.43939408438 -0.000005019408 -1146.43940858907 -0.000014504695 -1146.43940703012 0.000001558957 -1146.43940927489 -0.000002244769 -1146.43940927660 -0.000000001717 -1146.43940932594 -0.000000049332 -1146.43940932899 -0.000000003053 -1146.43940932907 -0.000000000083 -1146.43940932906 0.000000000013 -1146.43940932914 -0.000000000078 -1146.43940933 19 1.140924408721e+03 -6.741628113483e+03 2.422071097953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049323. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.16D+02 7.96D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.24D+02 2.36D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.37D-01 6.39D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.38D-04 8.43D-04. 93 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.75D-08 1.20D-05. 8 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.40D-12 8.86D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.43D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.929 7.654 211.747 -4.148 9.090 181.552 389.798 32.815 335.730 -2.201 15.106 353.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5017.300S 2017-07-26T09:11:25.000+02:00 -18.82235 -18.80649 -18.77534 -18.75566 -18.73367 -14.04058 -14.02235 -10.05239 -10.04735 -9.99794 -9.96398 -9.96353 -9.95601 -9.92633 -9.91744 -9.91725 -9.91694 -9.91654 -9.91644 -9.90750 -9.89928 -9.89652 -9.88364 -9.88323 -1.02774 -1.01322 -0.94760 -0.94645 -0.93150 -0.86503 -0.84701 -0.78848 -0.74120 -0.71897 -0.71221 -0.68479 -0.68077 -0.63489 -0.62274 -0.61514 -0.59365 -0.56303 -0.55710 -0.55142 -0.53426 -0.52915 -0.51283 -0.49492 -0.48864 -0.47116 -0.44939 -0.44277 -0.43791 -0.42802 -0.41993 -0.41745 -0.41368 -0.40395 -0.39901 -0.39464 -0.38374 -0.38289 -0.38077 -0.37251 -0.36747 -0.36058 -0.35783 -0.34417 -0.34012 -0.33665 -0.33524 -0.33362 -0.33146 -0.32398 -0.31892 -0.31613 -0.30945 -0.30696 -0.28876 -0.28606 -0.28528 -0.28269 -0.25822 -0.24728 -0.24568 -0.23980 -0.23579 -0.23136 -0.21607 -0.19820 -0.06041 -0.05728 -0.04789 -0.03177 -0.01485 0.02742 0.04852 0.06266 0.07433 0.08406 0.08803 0.09441 0.09855 0.10573 0.10848 0.11128 0.11844 0.12060 0.12303 0.12740 0.13024 0.13227 0.13746 0.14182 0.14517 0.15072 0.15364 0.15732 0.16008 0.16374 0.16687 0.17184 0.17416 0.18417 0.18525 0.18875 0.19312 0.19485 0.20575 0.21075 0.21181 0.21757 0.22426 0.23305 0.23817 0.24682 0.24964 0.25361 0.25836 0.26194 0.26809 0.27491 0.27924 0.28288 0.28610 0.29103 0.29881 0.30458 0.31017 0.31863 0.32437 0.33192 0.33470 0.33704 0.33972 0.34326 0.34640 0.34885 0.35511 0.35685 0.36069 0.36222 0.37672 0.37861 0.38123 0.39417 0.39457 0.39684 0.39891 0.40270 0.41727 0.42109 0.43060 0.43798 0.44295 0.45327 0.46147 0.46759 0.47288 0.48128 0.48513 0.49208 0.50179 0.50789 0.51491 0.52001 0.53390 0.54991 0.55998 0.58535 0.59773 0.59954 0.60371 0.61356 0.61795 0.62389 0.63825 0.65440 0.66027 0.66217 0.69214 0.71636 0.72752 0.73816 0.74705 0.76477 0.77263 0.77516 0.79187 0.79792 0.81706 0.82330 0.84656 0.85032 0.85406 0.86536 0.87895 0.88248 0.90476 0.91234 0.91812 0.93177 0.94250 0.95931 0.96045 0.97373 0.98412 1.00193 1.01617 1.02256 1.02650 1.04531 1.05314 1.06291 1.07565 1.08244 1.09283 1.09988 1.11047 1.11576 1.13069 1.13545 1.13949 1.15474 1.18001 1.18459 1.20257 1.22590 1.24521 1.26411 1.29134 1.30983 1.32157 1.33505 1.37298 1.44529 1.48044 1.48789 1.54040 1.59779 1.66170 1.68788 1.71520 1.73925 22.30508 22.35892 22.38138 22.46243 22.51099 22.53273 22.54273 22.57770 22.58826 22.61092 22.61830 22.63695 22.64750 22.65860 22.66508 22.68583 22.76678 31.48730 31.53534 41.43951 41.51104 41.52368 41.53908 41.56503 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 43 44 45 46 47 48 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.267090 -0.291912 -0.322888 -0.422689 -0.226370 -0.381298 -0.401464 -0.474316 -0.001522 -0.245463 -0.723801 -0.713237 0.224230 -0.115327 0.312226 -0.677131 0.161148 -0.424955 0.476122 -0.376856 -0.393971 -0.223460 -0.224198 -0.230843 0.233597 0.224549 0.196912 0.284137 0.208527 0.214930 0.227946 0.215430 0.214906 0.209291 0.329927 0.391408 0.284115 0.257187 0.243658 0.214707 0.230320 0.235090 0.234839 0.234165 0.388487 0.229486 0.229555 0.231892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.267090 -0.291912 -0.322888 -0.034201 -0.226370 -0.051371 -0.010056 -0.016170 0.195390 0.038675 -0.072399 -0.073609 0.224230 0.168788 0.312226 0.038421 0.161148 0.040455 0.476122 -0.142017 -0.159806 0.006026 0.005357 0.001050 0.00000 1.63320662e+00 4.73524076e-01 6.02355937e-01 2.47928957e+02 7.65357689e+00 2.11746847e+02 -4.14801763e+00 9.08985503e+00 1.81551674e+02 -16.1225 -12.9657 -9.0029 -0.5168 0.0001 0.0006 0.0011 6.9441 9.2336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2436 -8.6264 8.5623 10.7621 24.9292 35.2419 37.7624 53.8793 59.0595 66.8939 84.1237 100.0358 119.3285 135.7643 162.6625 193.3454 201.6749 216.9272 226.2769 239.9993 243.2132 255.2510 283.1381 298.6562 302.4376 312.0506 320.3108 387.3236 402.9415 404.4735 413.5437 450.5095 482.1381 522.4324 530.9534 539.6121 555.9225 569.0795 609.9811 617.0343 664.4474 689.2606 694.5345 698.6623 705.3954 746.1822 748.1869 761.1083 798.0408 825.5638 832.9450 845.4509 853.9292 875.5098 908.4797 912.2945 929.5565 935.2590 947.6037 951.9155 958.0776 977.8249 978.1429 991.1977 998.4030 1011.3756 1026.2177 1029.8657 1075.2685 1088.6352 1104.5617 1110.9304 1130.5985 1152.9505 1161.0813 1173.6365 1178.6900 1187.2936 1191.5078 1197.9235 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