Gaussian 09 GINC-KIMIK2019 CBGUSER 000265614 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2813.inp" -scrdir="/scratch/" chk=000265614.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 000265614 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 17 20 20 20 21 21 21 18 19 14 15 17 14 16 16 19 20 18 19 21 8 9 12 22 10 23 24 11 25 26 11 27 28 29 30 13 31 32 14 33 34 16 18 35 36 37 38 39 40 41 42 43 1.2173 1.2167 1.3918 1.4075 1.464 1.381 1.387 1.3934 1.4288 1.4829 1.4381 1.4287 1.4893 1.5457 1.5461 1.5352 1.1159 1.5398 1.1031 1.1008 1.5388 1.1012 1.1038 1.542 1.1033 1.1023 1.1023 1.1035 1.5362 1.1065 1.1105 1.488 1.1164 1.1099 1.4232 1.4418 1.1046 1.1048 1.1157 1.1068 1.1047 1.1047 1.1064 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 14 14 15 14 16 16 19 18 18 19 8 8 8 9 9 12 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 7 7 7 13 13 31 12 12 12 14 14 33 3 3 4 3 3 16 4 4 5 3 3 3 35 35 36 1 1 6 2 2 5 5 5 5 38 38 39 6 6 6 41 41 42 3 3 3 4 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 17 17 16 19 20 20 19 21 21 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 4 13 13 16 18 18 5 15 15 35 36 37 36 37 37 6 15 15 5 6 6 38 39 40 39 40 40 41 42 43 42 43 43 107.1167 128.5578 124.3241 105.2613 119.8779 120.2436 119.8784 126.2132 118.3817 115.4051 105.1287 113.4568 108.758 111.7321 108.5874 109.009 106.2438 110.9012 111.402 110.2992 111.4854 106.5738 106.0528 111.3884 111.0537 111.7611 110.319 106.3428 107.3103 110.7798 110.9119 110.5342 111.1152 106.2359 107.1788 111.0083 110.7091 111.2329 110.5227 106.2387 111.7811 110.3018 109.4426 110.4068 109.1355 105.5745 111.1646 109.66 110.7115 108.8466 110.7056 105.5821 111.4072 124.5735 124.0191 105.5809 130.3958 124.0232 128.8487 110.6339 120.5174 111.0728 111.0304 110.2951 108.9079 107.8582 107.5538 120.2442 127.771 111.9847 120.6672 121.9494 117.3834 110.1471 110.1765 110.1847 109.0031 108.9921 108.2961 109.9053 110.3713 110.3663 108.9473 108.9509 108.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 17 17 14 14 17 17 14 14 14 15 15 15 16 16 14 14 19 19 20 20 16 16 20 20 16 16 16 19 19 19 19 19 21 21 18 18 21 21 18 18 18 19 19 19 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 12 12 33 33 34 34 3 3 18 18 3 3 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 4 13 4 13 16 18 16 18 35 36 37 35 36 37 3 13 5 15 4 15 4 15 2 6 2 6 38 39 40 38 39 40 1 15 1 15 2 5 2 5 41 42 43 41 42 43 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 13 31 32 13 31 32 13 31 32 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 33 34 14 33 34 14 33 34 3 4 3 4 3 4 4 5 4 5 1 6 1 6 0.0526 -179.7633 -179.5126 0.6715 -0.0292 179.8633 179.5591 -0.5484 -57.5645 63.7811 -177.0952 122.9386 -115.7157 3.4079 -0.0532 179.7639 -179.9854 0.0336 -179.9821 -0.0028 -0.0496 179.9297 179.9695 -0.0582 0.0367 -179.991 179.8249 59.5378 -59.8964 -0.2426 -120.5297 120.0361 -179.8714 0.077 0.0968 -179.9548 179.9899 0.018 0.0209 -179.951 0.0722 -120.1149 120.2606 -179.9563 59.8566 -59.7679 27.0475 -92.8246 148.6445 149.4204 29.5482 -88.9827 -89.0903 151.0375 32.5066 -28.1165 -149.9203 91.7477 -151.5977 86.5985 -31.7335 88.1386 -33.6652 -151.9972 69.1369 -54.1058 -169.8387 -172.2283 64.5289 -51.2039 -52.2118 -175.4546 68.8126 -15.7496 104.9964 -137.2853 104.5134 -134.7406 -17.0224 -137.2933 -16.5473 101.171 18.5301 140.1838 -102.0784 140.0952 -98.2511 19.4867 -101.8127 19.8411 137.5789 -1.7272 -123.2398 118.9995 -122.6285 115.859 -1.9017 119.6809 -1.8317 -119.5924 179.8443 59.4356 -56.6705 -56.9724 -177.3811 66.5128 58.6418 -61.7669 -177.873 81.3157 -98.4775 -157.7961 22.4107 -42.1728 138.034 -0.0028 -179.9856 -179.9041 0.1132 -0.0734 179.983 179.8016 -0.142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12091 LenP2D= 37971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.53D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00264 0.00304 0.00370 0.00510 0.00590 0.00761 0.00845 0.01001 0.01160 0.01271 0.01280 0.01383 0.01455 0.01475 0.01647 0.01741 0.01761 0.01937 0.02015 0.03480 0.03860 0.03922 0.04032 0.04067 0.04168 0.04275 0.04488 0.04801 0.04869 0.05116 0.05395 0.05474 0.05560 0.05602 0.06227 0.07019 0.07034 0.07166 0.07210 0.07334 0.07386 0.07399 0.07562 0.07616 0.07681 0.08256 0.08796 0.09430 0.09532 0.11290 0.12226 0.12886 0.13369 0.15630 0.15997 0.15999 0.16000 0.16003 0.16039 0.16047 0.16073 0.16139 0.19214 0.20441 0.22031 0.22142 0.23783 0.24907 0.24960 0.24993 0.24997 0.24999 0.25000 0.25001 0.25108 0.25230 0.25942 0.26439 0.26549 0.27329 0.28643 0.28677 0.28761 0.29604 0.31945 0.31965 0.32106 0.32548 0.32610 0.32953 0.32988 0.33006 0.33159 0.33168 0.33170 0.33180 0.33269 0.33274 0.33280 0.33288 0.33319 0.33403 0.33427 0.33458 0.33555 0.33606 0.33711 0.33948 0.34900 0.36153 0.36398 0.38097 0.39303 0.39566 0.41216 0.41981 0.44941 0.45788 0.46902 0.47900 0.77011 0.96511 RFO step: Lambda=-1.73293628D-07. 1 2 0.00101295 0.00000096 0.00000051 0.00000038 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 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 A84 A85 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.40684 2.38956 2.63143 2.65768 2.78578 2.58503 2.61820 2.62153 2.67320 2.78806 2.72148 2.69404 2.79874 2.93602 2.93233 2.91453 2.10136 2.94554 2.09726 2.08828 2.93828 2.08830 2.09602 2.96624 2.08900 2.08750 2.08720 2.08946 2.94368 2.09724 2.09277 2.83180 2.08674 2.09130 2.65365 2.71786 2.08464 2.08670 2.08072 2.07790 2.08405 2.08422 2.07812 2.08291 2.08298 1.86518 2.22565 2.19197 1.82372 2.09089 2.10238 2.08991 2.21812 2.05445 2.01061 1.78404 2.00889 1.89494 1.98270 1.89209 1.89548 1.83234 1.89655 1.97754 1.92444 1.95790 1.87469 1.82650 1.96833 1.90146 1.96830 1.92565 1.87333 1.84834 1.92811 1.94334 1.92644 1.95465 1.86415 1.84384 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0.00011 -0.00055 -0.00047 -0.00005 0.00003 2.40697 2.38962 2.63150 2.65768 2.78582 2.58499 2.61825 2.62151 2.67304 2.78801 2.72156 2.69407 2.79874 2.93603 2.93225 2.91470 2.10127 2.94554 2.09715 2.08838 2.93823 2.08839 2.09589 2.96629 2.08894 2.08752 2.08725 2.08939 2.94376 2.09722 2.09277 2.83177 2.08679 2.09126 2.65360 2.71770 2.08464 2.08669 2.08072 2.07793 2.08403 2.08422 2.07812 2.08292 2.08299 1.86516 2.22563 2.19203 1.82367 2.09077 2.10249 2.08993 2.21811 2.05444 2.01063 1.78426 2.00875 1.89477 1.98272 1.89217 1.89549 1.83229 1.89652 1.97751 1.92448 1.95803 1.87464 1.82648 1.96830 1.90152 1.96831 1.92569 1.87328 1.84839 1.92815 1.94332 1.92653 1.95447 1.86418 1.84390 1.95110 1.92315 1.95717 1.92364 1.86584 1.97027 1.90279 1.91727 1.91899 1.88902 1.86243 1.97512 1.90101 1.91203 1.87426 1.92253 1.87586 1.95087 2.16141 2.17055 1.83482 2.29386 2.15450 2.20691 1.95025 2.12602 1.92894 1.92937 1.88502 1.90476 1.91017 1.90532 2.12576 2.21419 1.94323 2.13441 2.11505 2.03373 1.87763 1.92050 1.92102 1.92537 1.92449 1.89502 1.87256 1.92096 1.92099 1.93072 1.93030 1.88862 -0.00120 -3.11552 -3.11519 0.05367 0.00163 3.14085 3.11631 -0.02766 -1.02514 1.08555 -3.11421 2.14894 -2.02357 0.05986 0.00021 3.11436 3.13878 0.00088 -3.13939 -0.00184 0.00012 3.13768 3.14107 -0.00123 0.00154 -3.14075 3.13493 1.03683 -1.05091 -0.00874 -2.10684 2.08860 -3.14101 -0.00060 0.00192 -3.14086 -3.13976 0.00252 0.00052 -3.14038 -0.00419 -2.10597 2.09711 3.13858 1.03679 -1.04331 0.66571 -1.39305 2.80802 2.82351 0.76475 -1.31736 -1.33163 2.89279 0.81068 -0.69616 -2.84182 1.36336 -2.87134 1.26619 -0.81182 1.30310 -0.84256 -2.92057 1.12928 -1.00875 -3.04385 -3.10525 1.03991 -0.99520 -0.99837 -3.13640 1.11168 -0.38452 1.70176 -2.51302 1.65519 -2.54172 -0.47331 -2.53936 -0.45308 1.61532 0.46188 2.59532 -1.61568 2.60753 -1.54222 0.52997 -1.58109 0.55235 2.62454 -0.04706 -2.17660 2.03018 -2.13440 2.01925 -0.05716 2.07428 -0.05526 -2.13166 3.08416 1.00097 -1.04631 -1.07008 3.12991 1.08264 0.95811 -1.12508 3.11083 1.47487 -1.63604 -2.70980 0.46248 -0.67204 2.50023 -0.00160 -3.13969 -3.14105 0.00404 -0.00118 -3.14152 3.13766 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000017 0.004926 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.495302e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 17 20 20 20 21 21 21 18 19 14 15 17 14 16 16 19 20 18 19 21 8 9 12 22 10 23 24 11 25 26 11 27 28 29 30 13 31 32 14 33 34 16 18 35 36 37 38 39 40 41 42 43 1.2736 1.2645 1.3925 1.4064 1.4742 1.3679 1.3855 1.3873 1.4146 1.4754 1.4401 1.4256 1.481 1.5537 1.5517 1.5423 1.112 1.5587 1.1098 1.1051 1.5549 1.1051 1.1092 1.5697 1.1055 1.1047 1.1045 1.1057 1.5577 1.1098 1.1074 1.4985 1.1043 1.1067 1.4043 1.4382 1.1031 1.1042 1.1011 1.0996 1.1028 1.1029 1.0997 1.1022 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A84 A85 14 14 15 14 16 16 19 18 18 19 8 8 8 9 9 12 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 7 7 7 13 13 31 12 12 12 14 14 33 3 3 4 3 3 16 4 4 5 3 3 3 35 35 36 1 1 6 2 2 5 5 5 5 38 38 39 6 6 6 41 41 42 3 3 3 4 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 17 17 16 19 20 20 19 21 21 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 4 13 13 16 18 18 5 15 15 35 36 37 36 37 37 6 15 15 5 6 6 38 39 40 39 40 40 41 42 43 42 43 43 106.8672 127.5204 125.5907 104.4917 119.7991 120.4577 119.7431 127.0891 117.7113 115.1996 102.2178 115.1011 108.5719 113.6005 108.409 108.6031 104.9854 108.6645 113.3045 110.2626 112.1792 107.4119 104.6508 112.7767 108.9458 112.7754 110.3315 107.3339 105.9019 110.4726 111.3449 110.377 111.9933 106.8078 105.6443 111.7874 110.1964 112.1412 110.2127 106.9027 112.8969 109.0284 109.8333 109.9639 108.225 106.7054 113.1633 108.9206 109.5593 107.3827 110.1609 107.4681 111.7751 123.8383 124.3669 105.1278 131.4291 123.443 126.4559 111.7381 121.8056 110.5258 110.5442 108.0053 109.1339 109.4383 109.1667 121.7963 126.8612 111.3425 122.2874 121.1922 116.5204 107.5832 110.0399 110.0653 110.3101 110.2628 108.5787 107.2911 110.0662 110.067 110.618 110.5955 108.2099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 17 17 14 14 17 17 14 14 14 15 15 15 16 16 14 14 19 19 20 20 16 16 20 20 16 16 16 19 19 19 19 19 21 21 18 18 21 21 18 18 18 19 19 19 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 12 12 33 33 34 34 3 3 18 18 3 3 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 4 13 4 13 16 18 16 18 35 36 37 35 36 37 3 13 5 15 4 15 4 15 2 6 2 6 38 39 40 38 39 40 1 15 1 15 2 5 2 5 41 42 43 41 42 43 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 13 31 32 13 31 32 13 31 32 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 33 34 14 33 34 14 33 34 3 4 3 4 3 4 4 5 4 5 1 6 1 -0.0726 -178.5141 -178.4419 3.1166 0.1227 179.9617 178.5322 -1.6287 -58.7624 62.1736 -178.4544 123.1567 -115.9073 3.4646 -0.0109 178.4208 179.8638 0.093 -179.8511 -0.1016 0.0262 179.7757 179.9578 -0.0635 0.0796 -179.9417 179.6543 59.4444 -60.1784 -0.4683 -120.6783 119.6989 -179.9574 -0.0209 0.1102 -179.9533 -179.8929 0.1281 0.0409 -179.9381 -0.222 -120.6428 120.1721 179.8376 59.4168 -59.7683 38.1579 -79.8008 160.8971 161.7855 43.8267 -75.4754 -76.2746 165.7667 46.4646 -39.9018 -162.8405 78.096 -164.5314 72.5299 -46.5336 74.6502 -48.2884 -167.352 64.8234 -57.7049 -174.2967 -177.809 59.6628 -56.929 -57.0998 -179.628 63.7802 -22.0439 97.4823 -144.0095 94.8259 -145.6479 -27.1397 -145.5067 -25.9805 92.5277 26.4743 148.7121 -92.559 149.4138 -88.3484 30.3805 -90.5746 31.6633 150.3921 -2.6955 -124.7061 116.327 -122.2845 115.7049 -3.262 118.8539 -3.1567 -122.1236 176.6631 57.3119 -59.9808 -61.3332 179.3155 62.0229 54.8721 -64.4791 178.2282 84.4262 -93.8203 -155.3418 26.4117 -38.5977 143.1558 -0.1368 -179.9199 -179.9922 0.2247 -0.0362 -179.9688 179.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.18609999999984 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620519 0.000000 3.101449 5.418718 0.000000 4.699850 4.798723 2.290720 0.000000 4.152772 2.301166 3.581682 2.507995 0.000000 2.305095 2.315429 3.761911 4.153002 2.441365 0.000000 7.609989 9.392819 4.690016 4.776614 7.180602 8.231053 0.000000 7.810165 10.202366 5.055075 5.657176 8.038011 8.786876 1.545745 0.000000 8.493009 10.244258 5.773925 5.851156 8.108072 9.122710 1.546106 2.455042 0.000000 9.174433 11.621921 6.515437 7.078254 9.459841 10.212028 2.468177 1.539804 2.479345 0.000000 9.559013 11.648271 6.886484 7.175301 9.498530 10.402272 2.464542 2.482283 1.538760 1.541998 0.000000 6.210340 7.903972 3.300414 3.430975 5.733511 6.723118 1.535199 2.575921 2.550490 3.801213 3.792395 0.000000 5.648852 7.192720 2.549894 2.533902 4.965505 6.041562 2.542995 3.163232 3.915037 4.632999 4.978866 1.536171 0.000000 4.400116 5.741397 1.391835 1.380976 3.568271 4.564927 3.860081 4.505180 5.041576 5.976409 6.240893 2.494927 1.488028 0.000000 2.389616 4.044621 1.407534 2.310911 2.445630 2.387327 5.907951 6.417604 6.909755 7.866438 8.129880 4.436138 3.692185 2.252005 0.000000 3.672749 3.551232 2.254468 1.386986 1.393444 2.780707 5.911226 6.683969 6.913187 8.125322 8.246729 4.457011 3.641596 2.199812 1.423161 0.000000 3.111418 6.538049 1.464038 3.714122 4.932872 4.567068 4.803804 4.757335 5.823881 6.136089 6.698948 3.643206 3.149831 2.573096 2.539387 3.673690 0.000000 1.217260 3.653373 2.586515 3.688601 2.937461 1.438140 7.189579 7.590218 8.114121 9.007232 9.298039 5.719774 5.065631 3.669751 1.441754 2.529858 3.169380 0.000000 3.638875 1.216739 4.204681 3.772282 1.428805 1.428652 8.287869 9.037779 9.178027 10.467094 10.547287 6.790895 6.065688 4.594021 2.827918 2.442699 5.328774 2.556751 0.000000 5.635541 2.798349 4.736187 3.017032 1.482862 3.808286 7.610260 8.634167 8.491269 10.004432 9.925089 6.277174 5.532581 4.341807 3.805539 2.494404 6.167745 4.420302 2.520177 0.000000 2.771286 2.729436 5.072439 5.642293 3.775868 1.489296 9.604032 10.088701 10.448008 11.492160 11.700725 8.097381 7.461376 6.001514 3.771098 4.268470 5.635820 2.514446 2.466713 4.986656 0.000000 8.215605 9.578857 5.169152 4.827463 7.303306 8.620761 1.115913 2.178063 2.176143 2.950603 2.936020 2.172120 2.719935 4.114305 6.312152 6.101258 5.482629 7.677845 8.522173 7.544458 10.049440 0.000000 7.064897 9.870823 4.557258 5.590432 7.814582 8.266034 2.196072 1.103086 2.988280 2.183189 3.109918 2.650413 3.203410 4.309372 5.945666 6.433802 3.995118 6.986162 8.676995 8.583492 9.485755 3.060259 0.000000 7.967160 10.283486 5.158896 5.678424 8.095284 8.903831 2.200680 1.100824 3.379006 2.196470 3.346852 3.086865 3.154196 4.549787 6.520910 6.744764 4.902616 7.720919 9.123740 8.655938 10.222938 2.378934 1.766741 0.000000 9.057768 10.336047 6.295229 5.988579 8.196415 9.441289 2.201116 3.384326 1.101203 3.361500 2.199283 3.040150 4.346660 5.407549 7.307948 7.109912 6.557114 8.559679 9.340527 8.397510 10.799067 2.381275 4.023261 4.164320 0.000000 8.014780 9.939111 5.549868 5.852744 7.919814 8.728760 2.198845 2.980839 1.103782 3.085209 2.183045 2.627066 4.138941 5.021442 6.622527 6.748395 5.515322 7.710368 8.875426 8.414265 9.979836 3.063679 3.132393 4.017122 1.764942 0.000000 9.981279 12.306705 7.231943 7.645328 10.095222 10.964022 3.105695 2.189456 3.247720 1.103304 2.188275 4.539572 5.165354 6.593805 8.588464 8.769741 6.903744 9.777482 11.161537 10.557679 12.276414 3.225909 2.998505 2.353105 3.925340 4.032971 0.000000 9.287111 12.108446 6.867259 7.729728 10.023174 10.539723 3.332365 2.190407 3.231896 1.102348 2.194910 4.459392 5.293595 6.533231 8.238143 8.663943 6.262889 9.262471 10.929145 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2.487777 3.362582 5.831162 1.099694 10.211123 9.610948 10.096024 10.817284 10.138179 12.302537 12.002202 12.422173 12.614293 7.793043 8.205704 8.224653 7.752468 6.100278 6.029183 4.577001 5.839212 6.453784 6.449421 0.000000 3.569991 2.685993 5.700241 6.065418 4.059916 2.128040 10.081521 10.763610 10.844401 12.224797 12.275119 8.541842 8.002688 6.532471 4.377555 4.699115 6.372379 3.230841 2.731120 5.116333 1.102229 10.504123 10.340936 10.803598 10.913463 10.458962 12.887423 12.702979 12.824933 12.913335 8.227958 8.300210 8.555441 8.428174 6.988953 7.141931 5.753389 4.866837 5.661183 5.929366 1.810496 0.000000 3.566187 2.690270 5.697336 6.065341 4.062329 2.128076 10.342591 10.891340 11.315640 12.417837 12.662769 8.842118 8.007770 6.530591 4.375273 4.699791 6.358944 3.227979 2.733733 5.119212 1.102265 10.677177 10.520783 10.749333 11.472245 11.036795 12.975344 12.904196 13.308088 13.276550 8.634583 8.736580 8.467114 8.298239 7.194253 6.892350 5.750351 4.873179 5.938336 5.654691 1.810279 1.785844 0.000000 0.7629117 0.1206426 0.1090073 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= 240 240 241 241 241 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12053 LenP2D= 37832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 239 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -952.563224650561 -952.282295284816 0.280929365746 -952.893796100759 -0.611500815943 -952.993750484605 -0.099954383846 -953.041583968999 -0.047833484394 -953.052481050376 -0.010897081377 -953.054022527043 -0.001541476668 -953.054114784790 -0.000092257746 -953.054136165183 -0.000021380393 -953.054376339690 -0.000240174508 -953.054374980484 0.000001359207 -953.054377103412 -0.000002122928 -953.054377119064 -0.000000015652 -953.054377188647 -0.000000069583 -953.054377193692 -0.000000005045 -953.054377193972 -0.000000000279 -953.054377193995 -0.000000000024 -953.054377194007 -0.000000000012 -953.054377194 18 9.488671671494e+02 -5.575452095379e+03 1.995920801607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87599499e+00 -1.92381157e-01 2.57675388e-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 8 8 7 7 7 7 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 0.005585881 -0.079380825 -0.007465272 -0.060723668 0.026422106 -0.010166036 -0.006758329 0.003522663 -0.002150968 0.002325109 -0.002339812 0.000478719 0.005971536 0.000548960 0.001312293 -0.002182325 0.006512849 0.000251223 -0.001809114 0.002323533 -0.003158047 -0.002324513 -0.000461105 0.004791153 -0.000686257 0.002580380 -0.002421804 0.008237523 -0.006720283 0.006490923 0.009845185 0.003442133 -0.007175844 0.002835169 0.007790626 -0.003589077 -0.000770261 0.003854246 0.009499896 -0.016847888 0.007747088 0.003705887 -0.001957119 0.014862038 0.001080726 0.001946011 -0.020071765 -0.002291198 0.001655204 -0.013475122 -0.001034667 -0.003092585 0.065445876 0.006342559 0.052572858 -0.020220571 0.009133867 -0.001403983 0.001427446 -0.000182923 -0.000265094 -0.001578181 -0.000211815 -0.001045034 -0.002495399 -0.002040928 -0.003075661 -0.001545613 -0.002732146 -0.000555578 -0.001005760 0.003138402 -0.000705915 0.002535598 -0.001322879 -0.003060233 -0.002600517 -0.000168161 0.000928754 0.000438440 0.000982977 0.000730176 -0.001902237 0.000496659 0.001298145 -0.000212500 -0.001704820 0.000782288 0.001086688 0.000512309 0.002390109 -0.002204928 -0.000124921 -0.000923554 -0.000325937 0.002420517 -0.003325546 -0.005179781 -0.005347141 -0.000378319 -0.000987421 -0.002938288 0.000289564 0.001264404 0.000880340 0.000994348 0.001225660 0.000273274 0.003427552 0.009557834 0.002216924 0.003369333 -0.006114379 0.000089481 0.000332804 -0.001346685 0.000434625 0.000517334 -0.001218761 -0.000500924 0.004442455 0.005643748 0.001548622 0.000573723 0.001525602 0.000908469 0.000839914 0.001629662 -0.000261984 0.079380825 0.012690629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.067850458237 -953.067900263480 -0.000049805243 -953.067900156983 0.000000106498 -953.067900397183 -0.000000240200 -953.067900540091 -0.000000142909 -953.067900552493 -0.000000012402 -953.067900553250 -0.000000000756 -953.067900553306 -0.000000000056 -953.067900553326 -0.000000000020 -953.067900553 9 9.485006516546e+02 -5.559664506980e+03 1.988141517268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 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 -18.744841 -18.740778 -14.078237 -14.064023 -14.056475 -14.004624 -10.037536 -10.019042 -9.981522 -9.980540 -9.950900 -9.946085 -9.929389 -9.920277 -9.920180 -9.907481 -9.905656 -9.895296 -9.893809 -9.892960 -9.892767 -0.982778 -0.960367 -0.948960 -0.891802 -0.855656 -0.827919 -0.767046 -0.741245 -0.708659 -0.671503 -0.668877 -0.649972 -0.641349 -0.637348 -0.593141 -0.584435 -0.567095 -0.531022 -0.519971 -0.506780 -0.504640 -0.484071 -0.459584 -0.452834 -0.436316 -0.432008 -0.424364 -0.417069 -0.407942 -0.402692 -0.400730 -0.388611 -0.381043 -0.376990 -0.372286 -0.367550 -0.366628 -0.362917 -0.351050 -0.349389 -0.342555 -0.340367 -0.335517 -0.317209 -0.297988 -0.297084 -0.292257 -0.284171 -0.279741 -0.277100 -0.274580 -0.243223 -0.242654 -0.234590 -0.229631 -0.212224 -0.192933 -0.069586 -0.024779 -0.010233 0.056723 0.062619 0.069368 0.077006 0.079327 0.086576 0.087994 0.092759 0.093669 0.097537 0.099911 0.106986 0.119133 0.128026 0.128553 0.133356 0.140191 0.141306 0.147289 0.151712 0.155460 0.161843 0.163938 0.169113 0.172757 0.178826 0.179826 0.181871 0.186063 0.193574 0.199875 0.202262 0.207300 0.211587 0.212545 0.218122 0.227218 0.235886 0.240288 0.242940 0.250631 0.252197 0.258138 0.264564 0.265124 0.269625 0.279442 0.280941 0.284092 0.290414 0.300761 0.305356 0.311024 0.315622 0.320923 0.327394 0.329326 0.333548 0.336980 0.346051 0.356943 0.364396 0.372360 0.375301 0.379159 0.382314 0.390863 0.395531 0.408798 0.421634 0.422982 0.428092 0.438626 0.449851 0.451935 0.457113 0.466427 0.472095 0.478349 0.486971 0.493111 0.499076 0.510526 0.512118 0.539076 0.544011 0.560640 0.589827 0.598792 0.609780 0.621648 0.633780 0.638019 0.669241 0.684169 0.698668 0.711403 0.718287 0.736743 0.779180 0.790557 0.794275 0.812443 0.822401 0.832625 0.847193 0.868440 0.886726 0.891290 0.902434 0.928729 0.932993 0.937548 0.942453 0.964202 0.983738 0.988602 1.003300 1.015359 1.025543 1.036020 1.048507 1.056691 1.070278 1.072090 1.085884 1.088026 1.094586 1.101977 1.123211 1.129688 1.136775 1.153454 1.159252 1.167510 1.172561 1.223793 1.233318 1.238508 1.257526 1.277515 1.284668 1.297960 1.378688 1.440984 1.447805 1.467279 1.484526 1.518205 1.551672 1.682349 1.715515 22.361830 22.403424 22.449311 22.515445 22.543907 22.558105 22.564851 22.589637 22.602324 22.610391 22.648837 22.674775 22.682066 22.691383 22.706113 31.474504 31.495982 31.505847 31.569063 41.555175 41.564773 29.117668 29.117549 22.045034 22.044854 22.045717 22.046412 15.958800 15.956158 15.954836 15.952435 15.951277 15.956789 15.957088 15.955912 15.956969 15.957663 15.958700 15.957931 15.958671 15.957996 15.958317 2.116447 2.013003 2.446655 2.194943 2.193046 2.040912 1.313958 1.585552 1.524029 1.635472 1.565442 1.680001 1.446702 1.582488 1.723554 1.680187 1.561462 1.555586 1.485380 1.305046 1.264901 1.686697 1.511661 1.109688 0.966137 1.159558 1.390914 1.243338 1.243839 1.147661 1.570034 1.378934 1.470289 1.309460 1.459983 1.157849 1.492065 1.477509 1.288982 1.307012 1.399976 1.740514 1.346199 1.145037 1.296071 1.283880 1.407912 1.317381 1.194690 1.518720 1.167141 1.965057 1.803884 2.272364 2.020520 2.444811 1.873016 2.015538 2.220592 2.062163 1.209180 1.638721 1.360296 1.633037 2.119297 1.435743 1.119276 1.308220 1.086751 1.302645 1.131853 1.556149 1.283527 1.377751 1.188678 1.362268 1.373585 1.195256 1.844073 1.307375 1.373902 1.279367 1.235136 1.705537 0.977263 1.112599 1.353669 1.004188 1.687901 1.500169 1.577077 1.352339 1.585699 1.368461 1.439331 1.649924 1.549843 1.531560 1.445522 1.430302 1.739413 1.397185 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13251 0.85919 0.96997 0.87162 1.29197 1.01908 1.06576 0.45477 0.22438 0.40111 1.13251 0.85919 0.97163 0.85953 1.07430 1.23356 1.07535 0.26768 0.39407 0.40241 1.15921 0.83097 0.82921 0.72008 0.97700 0.98709 1.11575 0.10330 0.07490 0.39212 1.15979 0.83026 0.88561 0.76457 0.89779 1.10744 0.91278 -0.05174 0.27643 0.29622 1.15913 0.83108 0.82097 0.71045 0.96987 0.97662 1.15713 0.04384 0.09962 0.39701 1.15926 0.83099 0.82695 0.72002 0.97743 0.95289 1.13512 0.12118 0.07136 0.42497 1.17436 0.81412 0.72569 0.55082 0.85727 0.88356 0.86492 0.00203 0.07922 0.01897 1.17432 0.81422 0.72418 0.63938 0.85650 0.88120 0.91135 0.09429 0.15889 0.23147 1.17432 0.81419 0.72390 0.64261 0.85029 0.91821 0.88050 0.08070 0.26650 0.14019 1.17433 0.81424 0.72370 0.62623 0.86347 0.90291 0.87759 0.11354 0.18564 0.14845 1.17433 0.81426 0.72458 0.61741 0.87518 0.89836 0.87128 0.12808 0.18702 0.13857 1.17432 0.81415 0.72598 0.64195 0.86427 0.92261 0.86158 0.08506 0.24883 0.11786 1.17421 0.81413 0.72049 0.68198 0.85005 0.94950 0.89455 0.09182 0.18532 0.13939 1.17442 0.81398 0.77347 0.32586 0.92511 0.79792 0.81246 -0.12444 0.12339 0.19021 1.17412 0.81406 0.74464 0.31749 0.83277 0.90681 0.92139 -0.06097 -0.01789 0.23026 1.17424 0.81402 0.76437 0.30447 0.85417 0.90452 0.84807 -0.05668 0.11078 0.19900 1.17421 0.81435 0.73334 0.72900 0.96042 0.78057 0.96113 0.19790 0.10388 0.19752 1.17447 0.81388 0.78247 0.23280 0.86525 0.86408 0.77803 0.12184 0.06620 0.16810 1.17442 0.81436 0.78475 0.16537 0.85808 0.84279 0.80501 0.06670 0.12841 0.16325 1.17423 0.81436 0.73569 0.70891 0.99596 0.73543 0.96402 0.19732 0.07821 0.21254 1.17423 0.81434 0.73555 0.70185 0.80359 0.93654 0.95256 0.09498 0.17459 0.21389 0.51630 0.27182 0.51401 0.29547 0.51695 0.25739 0.51555 0.25529 0.51399 0.29049 0.51616 0.26750 0.51578 0.27547 0.51564 0.27764 0.51621 0.26363 0.51413 0.28978 0.51267 0.25036 0.50873 0.24819 0.51249 0.26199 0.51102 0.25262 0.50990 0.25263 0.50029 0.19572 0.50340 0.22594 0.50930 0.24491 0.50929 0.24471 0.50406 0.22785 0.50860 0.24174 0.50861 0.24175 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 O O N N N N 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 -0.290374 -0.270226 -0.189641 -0.079145 -0.165712 -0.220160 0.029039 -0.485805 -0.491405 -0.430108 -0.429059 -0.456611 -0.501433 0.187638 0.137330 0.083037 -0.652330 0.132879 0.196847 -0.616662 -0.602126 0.211879 0.190525 0.225660 0.229156 0.195514 0.216343 0.208749 0.206719 0.220161 0.196090 0.236972 0.243077 0.225524 0.236364 0.237468 0.303990 0.270660 0.245792 0.245997 0.268093 0.249660 0.249637 0.00000 2.06669396e+00 -1.33988963e-01 2.90072545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2530 -0.3406 0.7373 5.3154 -135.0312 -129.2079 -124.6013 -0.6223 -0.9701 -0.8821 -5.4177 0.4056 5.0122 -0.6223 -0.9701 -0.8821 64.4851 39.4410 5.2229 10.4739 -36.0375 9.3487 -16.7859 -0.1328 6.4703 -3.7596 -11407.3117 -1588.1971 -445.6781 376.7282 -55.6024 -138.4877 -18.1731 -7.0363 -2.8256 -2139.2918 -1879.5468 -332.7533 65.6224 -29.5250 0.5906 0 -953.0679006 5.959E-9 3.565E-5 -4.0279491,0.3015297,3.7264194,-0.462673,-0.7212657,-0.6558028 C01 [X(C15H22N4O2)] 2.066694 -0.133989 0.2900725 @ -0.000014496 -0.000124442 -0.000017293 -0.000058778 0.000014118 -0.000039562 -0.000040353 -0.000033724 0.000078768 0.000049694 0.000040120 -0.000065576 -0.000024920 0.000034704 -0.000012259 -0.000044621 0.000011916 -0.000029839 0.000106557 0.000014601 -0.000024430 -0.000011768 -0.000035765 0.000012827 -0.000017961 -0.000050555 -0.000001378 -0.000001263 0.000023008 0.000041779 -0.000000464 0.000018104 -0.000004439 -0.000037860 0.000045027 -0.000063586 -0.000011387 -0.000013792 0.000054561 -0.000007932 0.000013800 0.000011818 -0.000039042 0.000013606 -0.000064757 -0.000049567 -0.000091091 0.000002153 0.000024330 -0.000030207 -0.000017902 0.000089362 0.000123189 0.000057837 0.000139253 0.000020262 0.000094983 -0.000004931 -0.000003545 -0.000010207 -0.000004379 -0.000029147 -0.000002111 -0.000002459 -0.000034084 -0.000013654 0.000010580 0.000041599 0.000026074 -0.000018651 -0.000002324 0.000035009 -0.000005682 0.000026739 -0.000023444 0.000015354 0.000039330 0.000026264 -0.000011079 -0.000013944 -0.000011835 0.000002492 -0.000001810 -0.000014205 0.000014034 -0.000017916 -0.000007758 -0.000026149 -0.000016060 -0.000018149 0.000001266 -0.000001747 0.000016854 -0.000013465 -0.000004022 -0.000001401 -0.000000163 0.000016742 0.000003625 -0.000005953 -0.000010724 -0.000034976 0.000005592 0.000011796 0.000005506 -0.000000939 0.000003256 0.000000446 -0.000007687 0.000002916 0.000014049 -0.000012449 -0.000005186 -0.000009335 0.000008887 -0.000007883 0.000002627 0.000000022 0.000004973 -0.000009480 0.000006537 -0.000002210 0.000005976 -0.000001187 0.000005112 0.000001902 0.000001627 0.000005261 0.000004517 268.18609999999984 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000265614 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3441.inp" -scrdir="/scratch/" chk=000265614-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 000265614 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000036 0.070773 0.014550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.9544394768 254 592 254 78 78 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 43 43 43 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 0 268.18609999999984 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716967 0.000000 3.133052 5.463134 0.000000 4.735022 4.815660 2.285511 0.000000 4.200510 2.347558 3.563197 2.475523 0.000000 2.372572 2.344917 3.756232 4.117675 2.415457 0.000000 7.738652 9.437333 4.779534 4.786525 7.163699 8.274494 0.000000 8.015469 10.313847 5.195036 5.690537 8.069404 8.906907 1.553677 0.000000 8.641710 10.339385 5.886402 5.915455 8.145952 9.206258 1.551724 2.417060 0.000000 9.509911 11.763030 6.725523 7.101072 9.501584 10.409074 2.468986 1.558713 2.489530 0.000000 9.868757 11.771646 7.087420 7.208309 9.535485 10.577691 2.458853 2.496830 1.554868 1.569665 0.000000 6.316713 7.953903 3.376381 3.443229 5.722338 6.757012 1.542300 2.612594 2.588982 3.876874 3.863246 0.000000 5.680715 7.222504 2.551186 2.535963 4.938770 6.026305 2.583545 3.194183 3.978671 4.658552 5.026511 1.557730 0.000000 4.432775 5.762554 1.392495 1.367940 3.530991 4.539004 3.920755 4.589956 5.138123 6.079485 6.351842 2.551174 1.498521 0.000000 2.426598 4.094623 1.406381 2.309254 2.439220 2.377007 5.977050 6.543273 7.012880 8.058304 8.311075 4.495246 3.695028 2.247980 0.000000 3.695541 3.590408 2.231733 1.385491 1.387253 2.741507 5.930736 6.743348 6.981504 8.206251 8.327983 4.475320 3.633597 2.177015 1.404252 0.000000 3.165219 6.619372 1.474169 3.711860 4.939134 4.609829 4.910355 4.925104 5.939665 6.425402 6.969529 3.725969 3.126381 2.571512 2.562090 3.666731 0.000000 1.273643 3.697537 2.592918 3.678270 2.928087 1.440145 7.275075 7.750492 8.230563 9.263730 9.532850 5.788899 5.070733 3.666298 1.438230 2.503298 3.218417 0.000000 3.708605 1.264502 4.200441 3.738066 1.414594 1.425622 8.295333 9.110568 9.234743 10.578376 10.643492 6.799794 6.046147 4.565126 2.830552 2.424049 5.363544 2.565675 0.000000 5.675885 2.829956 4.698827 2.962574 1.475376 3.779154 7.528634 8.589971 8.474022 9.929371 9.850236 6.213270 5.476530 4.279661 3.787339 2.485192 6.149367 4.403332 2.499729 0.000000 2.809254 2.723386 5.060251 5.598702 3.743637 1.481029 9.651834 10.224039 10.533777 11.725877 11.906006 8.131254 7.440828 5.969716 3.749814 4.221371 5.678517 2.500226 2.454340 4.954032 0.000000 8.330348 9.582153 5.251235 4.823151 7.255646 8.633036 1.111992 2.179666 2.175821 2.822278 2.794320 2.170125 2.791509 4.171431 6.365102 6.103122 5.585007 7.741436 8.493694 7.424973 10.063320 0.000000 7.431999 10.165575 4.867981 5.784415 8.021432 8.566580 2.179282 1.109824 2.801087 2.204428 3.042883 2.739869 3.367433 4.555084 6.243782 6.660885 4.333451 7.320911 8.931911 8.712741 9.801065 3.080014 0.000000 7.973272 10.244365 5.118442 5.590051 7.988413 8.847582 2.234634 1.105073 3.408499 2.225145 3.414830 3.044078 3.069521 4.487849 6.472620 6.659468 4.860978 7.694499 9.040522 8.500778 10.173785 2.483248 1.785186 0.000000 9.032939 10.260150 6.284985 5.966742 8.097449 9.346248 2.226379 3.410143 1.105078 3.429738 2.229160 2.985878 4.390809 5.419596 7.266874 7.055222 6.551535 8.505612 9.232156 8.265476 10.689655 2.480519 3.862174 4.303838 0.000000 8.203390 10.220149 5.704940 6.056016 8.132929 8.939130 2.180756 2.787410 1.109166 2.997369 2.201431 2.730470 4.220683 5.192821 6.815484 6.955343 5.599772 7.910381 9.099140 8.609212 10.186620 3.081394 2.721175 3.856408 1.783767 0.000000 10.192774 12.250431 7.304479 7.488059 9.943948 10.993854 3.039524 2.203847 3.257054 1.105451 2.212292 4.502140 5.058145 6.541873 8.626020 8.673995 7.088510 9.886327 11.084859 10.270677 12.348366 2.999816 3.060136 2.407462 4.024743 3.963905 0.000000 9.819081 12.437041 7.228439 7.879606 10.227044 10.932906 3.375131 2.214338 3.247126 1.104657 2.232225 4.630940 5.401218 6.759052 8.596982 8.895531 6.714097 9.709535 11.224158 10.762557 12.186336 3.880177 2.394942 2.802376 4.243478 3.452920 1.774404 0.000000 10.394255 12.490401 7.780840 8.061002 10.313165 11.222395 3.390289 3.295882 2.216385 2.233962 1.104497 4.650056 5.915010 7.167901 9.000061 9.105329 7.542226 10.145663 11.359309 10.683967 12.497323 3.861453 3.564160 4.270031 2.784675 2.416857 2.942973 2.400294 0.000000 10.650171 12.210723 7.754248 7.585967 9.939242 11.184254 2.982339 3.219002 2.197101 2.210364 1.105695 4.438846 5.510194 6.867939 8.930255 8.793992 7.781801 10.216864 11.126476 10.100472 12.557406 2.906307 3.972344 3.946473 2.425097 3.070322 2.337347 2.975070 1.775562 0.000000 5.818722 7.996170 3.188728 3.872976 5.905989 6.560645 2.174050 2.841320 2.827221 4.095713 4.098420 1.109809 2.199707 2.826404 4.347184 4.629547 3.210898 5.474717 6.808201 6.604167 7.837984 3.086313 2.520603 3.414532 3.367753 2.517281 4.911206 4.626522 4.675639 4.877658 0.000000 6.513965 7.558043 3.694581 3.224603 5.354683 6.620265 2.182689 3.552924 2.817532 4.618539 4.269397 1.107446 2.175317 2.748548 4.541398 4.266609 4.341452 5.838459 6.488064 5.675886 8.009400 2.528107 3.752961 4.034632 2.790579 2.988009 5.208441 5.442019 5.022855 4.694061 1.778960 0.000000 6.488270 7.443323 3.382857 2.649008 5.106954 6.540574 2.799336 3.527633 4.240793 4.834915 5.175402 2.182071 1.104253 2.110370 4.326722 3.946115 4.125203 5.748543 6.348710 5.368585 7.996193 2.549397 3.997585 3.248401 4.505379 4.729670 5.015485 5.709829 6.171972 5.445778 3.102270 2.523517 0.000000 5.729898 7.830538 2.754951 3.356413 5.626446 6.418747 2.831230 2.854742 4.289273 4.389924 5.086455 2.192145 1.106669 2.147888 4.058535 4.277196 2.854478 5.316223 6.616713 6.293630 7.763475 3.141618 2.907858 2.475693 4.922313 4.483738 4.758433 4.988773 5.943912 5.657101 2.545166 3.091993 1.782623 0.000000 3.898938 7.316169 2.128498 4.133351 5.570428 5.354916 4.312948 4.304621 5.146976 5.719430 6.169234 3.225537 3.097583 2.905625 3.293516 4.272109 1.103144 3.990238 6.065524 6.705336 6.415104 5.146383 3.579400 4.457947 5.809613 4.679164 6.498756 5.944651 6.643539 7.054196 2.460080 3.899695 4.191095 2.862938 0.000000 3.840788 7.251305 2.129558 4.128666 5.525519 5.289969 4.980567 4.725842 6.160499 6.228573 7.002782 4.025412 3.179826 2.926713 3.254821 4.240979 1.104234 3.932018 6.005482 6.666319 6.342456 5.571510 4.188709 4.439764 6.872130 5.939641 6.777109 6.475607 7.628399 7.788757 3.669947 4.808802 4.064574 2.558889 1.798558 0.000000 2.318139 6.401874 2.094989 4.359420 5.067147 4.194449 5.953269 5.950810 6.889515 7.417465 7.939752 4.731709 4.185800 3.423149 2.635617 3.968944 1.101068 2.754566 5.194628 6.417021 5.039257 6.661259 5.271509 5.909796 7.482029 6.446273 8.119275 7.628892 8.440722 8.791044 4.117671 5.254363 5.162234 3.944694 1.799366 1.797233 0.000000 6.099110 2.313894 5.597337 4.031264 2.089487 3.933994 8.606718 9.675740 9.510909 11.017043 10.909624 7.273203 6.558628 5.315905 4.528704 3.367409 7.008833 4.860418 2.515812 1.099576 4.845052 8.510535 9.771134 9.591562 9.267269 9.612902 11.367784 11.843257 11.724186 11.156353 7.615198 6.706596 6.465766 7.354831 7.600251 7.554127 7.154413 0.000000 6.142423 3.591489 4.850943 2.937294 2.123227 4.408596 7.060805 8.260757 7.862761 9.509276 9.272697 5.795026 5.300203 4.255840 4.120887 2.789149 6.307674 4.887975 3.226292 1.102830 5.621686 6.937519 8.430483 8.285867 7.539672 8.015663 9.871876 10.378664 10.078496 9.474546 6.228190 5.099196 5.165425 6.242625 6.695053 6.899193 6.671257 1.807519 0.000000 6.141375 3.582442 4.855672 2.946957 2.123615 4.404492 7.443229 8.440742 8.515469 9.770974 9.795055 6.242723 5.320678 4.263668 4.122739 2.794498 6.302491 4.886687 3.220806 1.102922 5.615444 7.211436 8.663844 8.228807 8.342367 8.770313 10.001201 10.638651 10.701494 9.979003 6.769085 5.795802 5.030981 6.078324 6.918920 6.649115 6.675083 1.807074 1.791016 0.000000 2.258894 3.801843 5.050803 6.018934 4.504548 2.090682 9.703587 10.137744 10.565801 11.635482 11.887288 8.210106 7.556415 6.150274 3.907484 4.697962 5.381922 2.487776 3.362582 5.831162 1.099695 10.211122 9.610948 10.096024 10.817283 10.138178 12.302537 12.002201 12.422172 12.614293 7.793043 8.205703 8.224653 7.752468 6.100278 6.029183 4.577001 5.839212 6.453784 6.449421 0.000000 3.569993 2.685993 5.700241 6.065418 4.059916 2.128040 10.081521 10.763611 10.844402 12.224797 12.275120 8.541843 8.002688 6.532472 4.377555 4.699116 6.372379 3.230841 2.731120 5.116333 1.102230 10.504123 10.340936 10.803599 10.913463 10.458962 12.887423 12.702979 12.824933 12.913335 8.227958 8.300211 8.555441 8.428174 6.988953 7.141932 5.753390 4.866836 5.661183 5.929367 1.810497 0.000000 3.566187 2.690270 5.697336 6.065340 4.062329 2.128076 10.342590 10.891340 11.315640 12.417836 12.662770 8.842118 8.007771 6.530591 4.375273 4.699791 6.358944 3.227979 2.733733 5.119213 1.102264 10.677176 10.520783 10.749333 11.472244 11.036795 12.975344 12.904195 13.308088 13.276550 8.634583 8.736580 8.467114 8.298238 7.194253 6.892350 5.750351 4.873179 5.938336 5.654691 1.810279 1.785844 0.000000 C15H22N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:17,20,21,10,11,8,9,12,13,7,14,15,16,18,19,4,3,5,6,1,2/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:43O1O1NN2NNCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s12;s3s4s13;s3;s4s5s15;s3;s1s6s15;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7629117 0.1206426 0.1090073 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= 14535 NPrTT= 73660 LenC2= 12053 LenP2D= 37832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 239 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -952.574360383656 -952.174988355056 0.399372028599 -952.889944407266 -0.714956052209 -953.007441930476 -0.117497523211 -953.049213484233 -0.041771553757 -953.065700812031 -0.016487327798 -953.067516892625 -0.001816080594 -953.067650768938 -0.000133876312 -953.067679190861 -0.000028421923 -953.067903724055 -0.000224533194 -953.067899608909 0.000004115146 -953.067904656806 -0.000005047897 -953.067904585837 0.000000070969 -953.067904722402 -0.000000136565 -953.067904729755 -0.000000007352 -953.067904730194 -0.000000000440 -953.067904730261 -0.000000000066 -953.067904730274 -0.000000000013 -953.067904730 18 9.485006433305e+02 -5.559664492764e+03 1.988141505226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713573. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.06D+02 1.27D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.46D+02 2.79D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.61D-01 5.55D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D-04 1.76D-03. 73 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.86D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.41D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.06D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.610 2.080 194.366 -13.371 1.940 128.544 412.846 1.139 414.532 -35.308 17.457 214.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3746.700S Mon Mar 5 00:00:01 2018 -18.74484 -18.74078 -14.07824 -14.06402 -14.05647 -14.00462 -10.03754 -10.01904 -9.98152 -9.98054 -9.95090 -9.94609 -9.92939 -9.92028 -9.92018 -9.90748 -9.90566 -9.89529 -9.89381 -9.89296 -9.89277 -0.98278 -0.96037 -0.94896 -0.89180 -0.85566 -0.82792 -0.76705 -0.74125 -0.70866 -0.67150 -0.66888 -0.64997 -0.64135 -0.63735 -0.59314 -0.58443 -0.56709 -0.53102 -0.51997 -0.50678 -0.50464 -0.48407 -0.45958 -0.45283 -0.43632 -0.43201 -0.42436 -0.41707 -0.40794 -0.40269 -0.40073 -0.38861 -0.38104 -0.37699 -0.37229 -0.36755 -0.36663 -0.36292 -0.35105 -0.34939 -0.34255 -0.34037 -0.33552 -0.31721 -0.29799 -0.29708 -0.29226 -0.28417 -0.27974 -0.27710 -0.27458 -0.24322 -0.24265 -0.23459 -0.22963 -0.21222 -0.19293 -0.06959 -0.02478 -0.01023 0.05672 0.06262 0.06937 0.07701 0.07933 0.08658 0.08799 0.09276 0.09367 0.09754 0.09991 0.10699 0.11913 0.12803 0.12855 0.13336 0.14019 0.14131 0.14729 0.15171 0.15546 0.16184 0.16394 0.16911 0.17275 0.17883 0.17983 0.18187 0.18606 0.19357 0.19987 0.20226 0.20730 0.21159 0.21255 0.21812 0.22722 0.23589 0.24029 0.24294 0.25063 0.25220 0.25814 0.26456 0.26512 0.26962 0.27944 0.28094 0.28409 0.29041 0.30076 0.30536 0.31103 0.31562 0.32092 0.32739 0.32933 0.33355 0.33698 0.34605 0.35695 0.36440 0.37236 0.37530 0.37916 0.38231 0.39087 0.39553 0.40880 0.42163 0.42298 0.42809 0.43863 0.44985 0.45194 0.45711 0.46643 0.47209 0.47835 0.48697 0.49311 0.49908 0.51053 0.51212 0.53908 0.54401 0.56064 0.58983 0.59879 0.60978 0.62165 0.63378 0.63802 0.66924 0.68417 0.69867 0.71140 0.71829 0.73674 0.77918 0.79056 0.79427 0.81244 0.82239 0.83262 0.84719 0.86844 0.88673 0.89129 0.90243 0.92873 0.93299 0.93755 0.94245 0.96420 0.98374 0.98860 1.00330 1.01535 1.02554 1.03602 1.04851 1.05669 1.07028 1.07209 1.08588 1.08803 1.09459 1.10198 1.12321 1.12969 1.13678 1.15345 1.15925 1.16751 1.17256 1.22380 1.23332 1.23851 1.25753 1.27751 1.28467 1.29796 1.37869 1.44098 1.44781 1.46728 1.48452 1.51820 1.55167 1.68235 1.71552 22.36183 22.40342 22.44931 22.51544 22.54391 22.55810 22.56485 22.58964 22.60232 22.61039 22.64884 22.67477 22.68207 22.69138 22.70611 31.47450 31.49598 31.50585 31.56906 41.55517 41.56477 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 O O N N N N 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 -0.290373 -0.270225 -0.189640 -0.079153 -0.165721 -0.220165 0.029090 -0.485806 -0.491447 -0.430109 -0.429054 -0.456624 -0.501458 0.187659 0.137328 0.083044 -0.652330 0.132859 0.196871 -0.616664 -0.602119 0.211869 0.190523 0.225658 0.229162 0.195522 0.216343 0.208748 0.206719 0.220161 0.196092 0.236975 0.243086 0.225528 0.236363 0.237469 0.303990 0.270660 0.245792 0.245997 0.268091 0.249655 0.249635 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 O O N N N N C C C C C C C C C C C C C C C -0.290373 -0.270225 -0.189640 -0.079153 -0.165721 -0.220165 0.240959 -0.069625 -0.066763 -0.005018 -0.002173 -0.023557 -0.032844 0.187659 0.137328 0.083044 0.125492 0.132859 0.196871 0.145785 0.165262 0.00000 2.06851438e+00 1.30783089e-01 -2.78430410e-01 2.76609547e+02 2.07982851e+00 1.94366171e+02 -1.33708049e+01 1.94015834e+00 1.28544229e+02 -24.3561 -2.4032 -0.0002 0.0004 0.0008 5.0062 8.0393 25.3567 33.0042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.0729 25.2048 32.0045 42.7121 66.0839 77.5176 85.9169 96.3187 113.0955 120.5576 127.3384 140.5576 150.5994 189.9314 203.1711 237.0236 241.3701 271.2616 296.2155 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