Gaussian 09 GINC-KIMIK2076 CBGUSER 000224557 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9323.inp" -scrdir="/scratch/" chk=000224557.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224557 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R49 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 21 22 22 22 7 38 20 22 5 6 9 15 18 7 23 24 8 25 26 10 27 11 28 29 13 30 31 12 14 16 32 33 15 17 34 35 36 18 37 19 39 40 41 20 42 43 21 44 21 45 46 47 48 1.4417 0.9896 1.3786 1.4475 1.4956 1.5006 1.5006 1.3921 1.3269 1.5489 1.1132 1.1095 1.5383 1.1123 1.1107 1.5131 1.1158 1.5338 1.1084 1.1073 1.5291 1.1143 1.1112 1.4414 1.3728 1.5269 1.1081 1.1076 1.4264 1.4199 1.0951 1.0972 1.0976 1.4344 1.0935 1.4343 1.0958 1.0964 1.0959 1.385 1.0871 1.0971 1.3712 1.0934 1.4271 1.0861 1.0984 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 7 20 5 5 6 15 3 3 3 7 7 23 3 3 3 8 8 25 1 1 1 5 5 10 6 6 6 11 11 28 3 3 3 13 13 30 7 7 12 8 8 8 16 16 32 10 10 15 9 9 9 34 34 35 10 10 18 4 4 12 11 11 11 39 39 40 12 12 20 4 4 14 15 15 21 2 2 17 19 19 20 2 2 2 46 46 47 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 38 22 6 9 9 18 7 23 24 23 24 24 8 25 26 25 26 26 5 10 27 10 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 14 14 16 32 33 32 33 33 15 17 17 34 35 36 35 36 36 18 37 37 12 19 19 39 40 41 40 41 41 20 42 42 14 43 43 21 44 44 17 21 21 20 45 45 46 47 48 47 48 48 108.6281 118.2097 111.3568 111.9311 111.6698 118.0807 107.192 110.5882 114.0417 108.365 110.5873 105.9731 109.0589 108.9656 112.8101 109.1393 110.4684 106.3073 109.4491 106.2233 106.8024 110.954 111.9094 111.2421 111.1266 109.4949 110.2745 110.3359 110.1923 105.2566 109.8135 108.2827 112.7262 109.1324 110.2749 106.4867 120.0204 120.7344 119.2452 111.5369 109.9523 110.0524 109.5981 109.674 105.8689 117.2844 123.8302 118.8853 111.0054 112.1069 111.1478 107.7265 107.7464 106.89 119.6105 120.545 119.8404 122.6179 117.3463 120.0355 111.194 111.5795 111.6901 107.3766 107.4419 107.3257 119.3483 120.9763 119.6712 123.1563 117.2521 119.5916 120.52 117.9824 121.4976 113.2524 124.3808 122.3663 118.8427 120.7054 120.4517 101.6496 110.4312 110.4052 110.8594 110.9188 112.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 22 22 20 20 20 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 18 18 15 15 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 5 5 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 14 14 7 7 12 12 8 8 8 32 32 32 33 33 33 10 10 17 17 10 10 15 15 10 10 37 37 4 4 12 12 12 12 42 42 15 15 44 44 2 2 17 17 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 20 20 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 10 27 17 21 46 47 48 7 23 24 7 23 24 8 25 26 8 25 26 13 30 31 13 30 31 12 19 14 43 1 10 27 1 10 27 1 10 27 11 28 29 11 28 29 11 28 29 12 14 12 14 12 14 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 15 17 15 17 18 37 18 37 39 40 41 39 40 41 39 40 41 4 19 4 19 20 42 20 42 4 43 4 43 21 44 21 44 2 21 2 21 20 45 20 45 19 45 19 45 48.3168 168.167 -73.0153 -178.4773 1.766 179.2324 61.5368 -63.0148 -92.2598 149.8014 30.4965 141.9478 24.009 -95.2959 156.0592 37.0129 -80.8028 -78.0038 162.9499 45.1342 -75.6507 165.2759 47.7327 158.7286 39.6552 -77.8881 0.0863 -179.7438 -0.5069 179.5834 -66.8098 176.2864 51.3837 52.5677 -64.3361 170.7612 168.3169 51.4131 -73.4896 -176.9454 -54.8037 60.5598 -58.0073 64.1344 179.4979 58.5304 -179.3279 -63.9644 162.885 -17.1353 -78.2492 101.7304 47.029 -132.9913 -179.836 58.3682 -57.8747 58.5118 -63.284 -179.5269 -57.2937 -179.0895 64.6676 -178.5821 60.8875 -58.6742 -60.0318 179.4378 59.8761 56.608 -63.9224 176.5159 179.2309 -0.8623 -0.7491 179.1577 -179.6022 1.1315 0.3777 -178.8886 -179.708 -59.852 60.2782 -57.7076 62.1484 -177.7214 58.1125 177.9685 -61.9012 0.5344 -179.64 -179.3772 0.4484 179.6702 -1.077 -0.4244 178.8284 0.2779 -179.8144 179.5494 -0.5429 179.6955 -0.2512 -0.1391 179.9141 -179.6645 0.0977 1.0728 -179.165 -0.1904 179.9633 179.7545 -0.0919 179.9512 -0.202 0.2159 -179.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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= 17020 NPrTT= 85618 LenC2= 14603 LenP2D= 44955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00259 0.00318 0.00376 0.00401 0.00406 0.00481 0.00529 0.00635 0.01036 0.01411 0.01616 0.01695 0.01719 0.01773 0.01876 0.01883 0.01916 0.01948 0.01962 0.02042 0.02057 0.02079 0.02116 0.02215 0.02270 0.02295 0.03501 0.03524 0.04048 0.04475 0.04653 0.04783 0.04818 0.04857 0.05312 0.05386 0.05480 0.05499 0.05501 0.05566 0.05643 0.06145 0.07834 0.08272 0.08349 0.08612 0.09318 0.09427 0.09952 0.10611 0.12046 0.12193 0.12587 0.12731 0.12892 0.13890 0.15567 0.15917 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16038 0.16053 0.16142 0.16569 0.18364 0.19090 0.19535 0.20202 0.21292 0.21920 0.22228 0.22364 0.22474 0.23259 0.23615 0.24033 0.24445 0.24586 0.24783 0.25150 0.25740 0.26686 0.28307 0.28863 0.29272 0.29733 0.30097 0.31477 0.31620 0.32015 0.32207 0.32325 0.32372 0.32529 0.32614 0.32748 0.32760 0.32807 0.32867 0.33088 0.33185 0.33858 0.33950 0.34005 0.34076 0.34109 0.34119 0.34158 0.34249 0.34339 0.34394 0.34427 0.34515 0.34978 0.35210 0.35496 0.36136 0.37835 0.38710 0.39059 0.39318 0.40176 0.41748 0.42062 0.44596 0.45758 0.47162 0.49418 0.49702 0.50140 0.57220 RFO step: Lambda=-1.52789210D-07. 1 2 3 0.00149021 0.00000121 0.00000000 0.00000077 0.00000010 0.00000010 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 R49 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 A86 A87 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 2.75346 1.92152 2.65567 2.76879 2.81284 2.82296 2.82210 2.62814 2.54521 2.97231 2.08511 2.09852 2.91554 2.09187 2.11028 2.87041 2.10403 2.92218 2.09330 2.09536 2.90954 2.08786 2.10873 2.73332 2.64066 2.91739 2.09609 2.09649 2.74660 2.69827 2.08918 2.08719 2.08655 2.70305 2.06506 2.70013 2.08876 2.08996 2.09075 2.64863 2.06703 2.07257 2.63764 2.06795 2.70846 2.06731 2.07858 2.09230 2.09257 1.77573 2.05816 1.97180 1.98675 1.98107 2.04112 1.88881 1.89547 1.96909 1.88417 1.93949 1.88463 1.97726 1.88017 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0.00007 -0.00019 -0.00017 0.00010 0.00005 0.00008 0.00003 0.00005 0.00001 -0.00003 -0.00007 0.00001 -0.00002 0.00007 0.00004 -0.00010 -0.00007 -0.00006 -0.00003 2.75338 1.92138 2.65561 2.76879 2.81280 2.82300 2.82218 2.62818 2.54521 2.97233 2.08512 2.09856 2.91556 2.09184 2.11030 2.87020 2.10412 2.92227 2.09329 2.09531 2.90958 2.08783 2.10872 2.73332 2.64069 2.91743 2.09607 2.09649 2.74655 2.69827 2.08918 2.08714 2.08651 2.70303 2.06506 2.70015 2.08873 2.08993 2.09072 2.64864 2.06699 2.07258 2.63762 2.06795 2.70835 2.06732 2.07857 2.09228 2.09256 1.77575 2.05799 1.97173 1.98648 1.98110 2.04111 1.88878 1.89526 1.96913 1.88412 1.93964 1.88471 1.97739 1.88001 1.93253 1.89184 1.91770 1.85977 1.86371 1.92880 1.91046 1.95404 1.89855 1.90743 1.96000 1.89647 1.92507 1.91777 1.90186 1.86005 1.97105 1.87454 1.93221 1.90013 1.92100 1.86073 2.12168 2.09782 2.06359 1.96551 1.90752 1.90953 1.91021 1.91208 1.85575 2.04909 2.16182 2.07225 1.92220 1.95546 1.92958 1.87897 1.89443 1.88125 2.09623 2.07489 2.11193 2.15226 2.05349 2.07743 1.94460 1.93687 1.93805 1.88171 1.88113 1.87876 2.10735 2.11989 2.05582 2.16392 2.02650 2.09276 2.11948 2.04489 2.11881 2.01766 2.15891 2.10661 2.08322 2.09100 2.10895 1.83244 1.94448 1.94560 1.91308 1.91276 1.91379 0.49163 2.62082 -1.56075 -3.12323 0.01600 3.13387 1.06445 -1.07969 -1.48740 2.75479 0.66615 2.50326 0.46226 -1.62638 2.63132 0.53897 -1.48825 -1.35666 2.83417 0.80696 -1.29522 2.89284 0.86780 2.70003 0.60490 -1.42014 0.00907 -3.12836 -0.00921 3.13104 -0.70378 -2.81699 1.35642 1.34439 -0.76882 -2.87859 -2.87504 1.29493 -0.81485 -3.13962 -1.01443 1.01854 -1.05403 1.07116 3.10413 0.97188 3.09706 -1.15315 2.87739 -0.27918 -1.33066 1.79596 0.77396 -2.38261 3.13154 1.00455 -1.02085 1.01855 -1.10844 -3.13385 -1.01344 -3.14042 1.11736 -3.13505 1.05726 -1.04154 -1.05466 3.13765 1.03885 0.97897 -1.11191 3.07248 3.10957 -0.04024 -0.01733 3.11605 -3.10937 0.05005 0.01774 -3.10603 -3.14008 -1.04302 1.04596 -1.01462 1.08245 -3.11176 1.01375 3.11082 -1.08339 0.00412 3.14149 -3.12969 0.00768 -3.13802 -0.01365 -0.00475 3.11962 -0.00433 3.13865 3.11905 -0.02116 3.13311 -0.00470 -0.00450 3.14087 3.13779 -0.00152 0.01281 -3.12650 -0.00175 -3.13783 3.13590 -0.00018 -3.13427 0.00176 0.00485 3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.006982 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764637e-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 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 21 22 22 22 7 38 20 22 5 6 9 15 18 7 23 24 8 25 26 10 27 11 28 29 13 30 31 12 14 16 32 33 15 17 34 35 36 18 37 19 39 40 41 20 42 43 21 44 21 45 46 47 48 1.4571 1.0168 1.4053 1.4652 1.4885 1.4938 1.4934 1.3907 1.3469 1.5729 1.1034 1.1105 1.5428 1.107 1.1167 1.519 1.1134 1.5464 1.1077 1.1088 1.5397 1.1048 1.1159 1.4464 1.3974 1.5438 1.1092 1.1094 1.4534 1.4279 1.1055 1.1045 1.1042 1.4304 1.0928 1.4288 1.1053 1.106 1.1064 1.4016 1.0938 1.0968 1.3958 1.0943 1.4333 1.094 1.0999 1.1072 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A86 A87 7 20 5 5 6 15 3 3 3 7 7 23 3 3 3 8 8 25 1 1 1 5 5 10 6 6 6 11 11 28 3 3 3 13 13 30 7 7 12 8 8 8 16 16 32 10 10 15 9 9 9 34 34 35 10 10 18 4 4 12 11 11 11 39 39 40 12 12 20 4 4 14 15 15 21 2 2 17 19 19 20 2 2 2 46 46 47 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 38 22 6 9 9 18 7 23 24 23 24 24 8 25 26 25 26 26 5 10 27 10 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 14 14 16 32 33 32 33 33 15 17 17 34 35 36 35 36 36 18 37 37 12 19 19 39 40 41 40 41 41 20 42 42 14 43 43 21 44 44 17 21 21 20 45 45 46 47 48 47 48 48 101.7419 117.9238 112.9756 113.8322 113.507 116.9473 108.2208 108.6025 112.8204 107.9551 111.1248 107.9812 113.2889 107.7258 110.7264 108.3975 109.8683 106.5605 106.7803 110.513 109.4597 111.9551 108.7814 109.2907 112.2978 108.6591 110.2941 109.8807 108.9732 106.5743 112.9415 107.3927 110.7128 108.8615 110.0682 106.613 121.5611 120.1992 118.2343 112.6152 109.2899 109.4072 109.4493 109.5557 106.3268 117.4023 123.8618 118.7342 110.1303 112.0485 110.5537 107.655 108.5409 107.7896 120.108 118.8766 121.0075 123.3173 117.6539 119.0283 111.4152 110.975 111.0446 107.8132 107.7809 107.6455 120.7394 121.4609 117.7926 123.9807 116.1099 119.9093 121.435 117.1638 121.4009 115.5962 123.7029 120.7008 119.3607 119.8028 120.8357 104.9834 111.4113 111.4775 109.6097 109.5922 109.6581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 38 38 22 22 20 20 20 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 18 18 15 15 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 5 5 27 27 6 6 6 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 14 14 7 7 12 12 8 8 8 32 32 32 33 33 33 10 10 17 17 10 10 15 15 10 10 37 37 4 4 12 12 12 12 42 42 15 15 44 44 2 2 17 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 7 7 7 20 20 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 10 27 17 21 46 47 48 7 23 24 7 23 24 8 25 26 8 25 26 13 30 31 13 30 31 12 19 14 43 1 10 27 1 10 27 1 10 27 11 28 29 11 28 29 11 28 29 12 14 12 14 12 14 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 15 17 15 17 18 37 18 37 39 40 41 39 40 41 39 40 41 4 19 4 19 20 42 20 42 4 43 4 43 21 44 21 44 2 21 2 21 20 45 20 45 19 45 19 28.1202 150.1098 -89.4732 -178.9767 0.8858 179.5819 61.0188 -61.8415 -85.1775 157.8711 38.2006 143.4547 26.5033 -93.1672 150.8494 30.961 -85.1996 -77.6214 162.4902 46.3296 -74.3068 165.6633 49.639 154.5858 34.5558 -81.4684 0.5197 -179.2403 -0.5267 179.3976 -40.3245 -161.4009 77.7145 77.0437 -44.0326 -164.9172 -164.7212 74.2024 -46.6822 -179.8838 -58.12 58.3599 -60.3795 61.3842 177.8642 55.6979 177.4616 -66.0584 164.8398 -16.0234 -76.2672 102.8695 44.3218 -136.5415 179.4315 57.5637 -58.4815 58.3671 -63.5007 -179.5459 -58.0618 -179.9297 64.0251 -179.5899 60.611 -59.6473 -60.4062 179.7947 59.5364 56.1106 -63.6884 176.0533 178.1587 -2.321 -0.9944 178.5259 -178.1461 2.8624 1.0189 -177.9726 -179.8994 -59.7487 59.9436 -58.1219 62.0288 -178.2788 58.0976 178.2483 -62.0594 0.2359 179.9928 -179.3098 0.447 -179.7909 -0.7827 -0.2765 178.7316 -0.2508 179.8276 178.7189 -1.2027 179.5086 -0.2721 -0.262 179.9573 179.7793 -0.0877 0.7357 -179.1313 -0.1012 -179.7836 179.6702 -0.0122 -179.5744 0.1046 0.2814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500136 0.000000 2.909531 5.948056 0.000000 4.947345 5.554741 6.534543 0.000000 2.442235 5.246391 1.495576 5.110657 0.000000 4.021134 5.278666 1.500630 7.167388 2.474525 0.000000 1.441675 5.106430 2.450547 4.352596 1.548887 3.248871 0.000000 4.699670 6.356551 2.475077 8.429126 3.774469 1.538341 4.269966 0.000000 3.865832 7.162765 1.500648 7.499498 2.482976 2.483326 3.700102 3.123267 0.000000 2.363616 4.832122 3.805048 2.839597 2.522828 4.520055 1.513073 5.680707 4.922383 0.000000 5.996547 6.254595 3.843648 9.282292 4.961671 2.533712 5.387406 1.533750 4.502721 6.673206 0.000000 3.705334 3.628115 4.557772 2.472498 3.269258 4.886959 2.559134 6.147501 5.748127 1.441368 6.871714 0.000000 3.624998 8.248389 2.479010 7.601449 3.106204 3.791278 3.992123 4.234278 1.529055 5.124228 5.724820 6.226570 0.000000 2.652873 6.035734 4.713254 2.428976 3.441462 5.669065 2.509410 6.769549 5.610259 1.372817 7.881009 2.428082 5.459266 0.000000 4.789734 4.162831 5.901833 1.392134 4.526449 6.281787 3.844441 7.570190 6.994323 2.448865 8.265852 1.426362 7.364766 2.766839 0.000000 6.951029 7.610560 5.005029 10.590717 6.254484 3.894662 6.564970 2.530483 5.501943 7.921033 1.526929 8.213446 6.540101 9.065614 9.616609 0.000000 4.357176 2.307918 4.442152 3.745791 3.419939 4.320517 2.991794 5.560472 5.722974 2.524389 6.009976 1.419914 6.515751 3.751848 2.450989 7.394893 0.000000 4.076443 6.304606 6.031217 1.326895 4.662002 6.895898 3.826240 8.074683 6.899841 2.426504 9.099625 2.785749 6.768802 1.434365 2.331889 10.334974 4.202889 0.000000 6.111411 3.700049 6.905383 2.414483 5.585490 7.045813 5.036266 8.349916 8.018262 3.772541 8.836475 2.477852 8.554460 4.200894 1.434300 10.219001 2.830199 3.624277 0.000000 5.731004 1.378605 5.681755 4.179032 4.697711 5.360564 4.376201 6.575411 6.910395 3.768166 6.780361 2.421209 7.799041 4.847273 2.788086 8.169874 1.385038 4.976927 2.409315 0.000000 6.507200 2.481745 6.823276 3.676882 5.664128 6.670312 5.255712 7.933808 7.990786 4.284330 8.199642 2.845110 8.749907 5.052365 2.436189 9.588334 2.463968 4.765822 1.371216 1.427086 0.000000 7.922167 1.447501 7.353189 6.429292 6.653779 6.607597 6.534516 7.629915 8.519254 6.149296 7.351264 4.843113 9.645704 7.270788 5.075459 8.649575 3.647172 7.352886 4.239925 2.425363 2.870616 0.000000 2.623159 6.075977 2.155637 5.073626 1.113172 3.388010 2.173632 4.615585 2.522647 2.788691 5.897298 3.707044 2.718282 3.296590 4.748323 7.140250 4.156113 4.464018 5.897677 5.390793 6.171927 7.440845 0.000000 3.397691 4.425817 2.195436 4.953550 1.109549 2.600005 2.199719 4.099104 3.084714 2.719524 5.031258 2.959874 3.975168 3.792589 4.164822 6.457374 2.833806 4.783363 5.011448 3.946361 4.933283 5.778103 1.774831 0.000000 3.943445 4.296307 2.138705 6.562731 2.549373 1.112303 2.921965 2.173875 3.419759 4.026024 2.754839 4.163128 4.608232 5.301209 5.561167 4.176908 3.420389 6.435141 6.225332 4.412191 5.764868 5.647104 3.628578 2.465168 0.000000 4.906223 5.274892 2.185863 7.573479 2.943222 1.110737 4.017581 2.189808 2.675002 5.114582 2.779118 5.307942 4.168566 6.273241 6.628494 4.199907 4.625699 7.406313 7.261053 5.490724 6.786639 6.497667 3.713695 2.731196 1.778981 0.000000 2.062410 4.667012 2.657429 4.876632 2.221240 2.979515 1.115827 3.800584 4.107595 2.181251 4.724920 2.798441 4.604293 3.317607 4.163660 5.855938 2.809452 4.525737 5.181825 4.137903 5.182524 6.095657 3.116187 2.662205 2.389342 3.871605 0.000000 4.204919 6.634608 2.673347 8.272641 3.899303 2.175582 4.019070 1.108416 3.505914 5.477450 2.182333 6.080138 4.291216 6.482428 7.500301 2.775479 5.630891 7.827363 8.370766 6.733896 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4.891102 1.103394 3.394631 2.182073 4.636054 2.524969 2.667439 5.934630 3.474774 2.747406 3.257777 4.510183 7.199126 3.921168 4.345051 5.608294 5.137709 5.881659 7.241007 0.000000 3.396635 4.498999 2.175076 5.343313 1.110487 2.643510 2.228481 4.150442 3.071128 2.952942 5.094827 3.211485 4.006101 4.106770 4.506316 6.542051 2.956196 5.146211 5.310197 4.085859 5.156268 5.884571 1.790858 0.000000 3.406489 5.438961 2.112793 6.999202 2.515718 1.106968 2.832637 2.164200 3.410191 4.206198 2.794603 4.705973 4.629783 5.358767 6.157640 4.223333 4.245324 6.635094 6.983680 5.384979 6.679209 6.845067 3.590014 2.479905 0.000000 4.515841 6.257673 2.158561 8.006763 2.971628 1.116710 4.008511 2.190543 2.676709 5.314964 2.784215 5.789326 4.187070 6.388164 7.182669 4.233297 5.300987 7.639065 7.956773 6.323667 7.605823 7.574536 3.764843 2.782332 1.782442 0.000000 2.107993 4.718278 2.867127 4.910514 2.200291 3.062700 1.113405 4.009213 4.309861 2.159704 4.869777 2.785683 4.950895 3.333456 4.182642 6.078580 2.800031 4.540235 5.180561 4.144172 5.182211 6.166274 3.083720 2.474303 2.332198 3.861513 0.000000 3.511688 7.811996 2.766322 8.336263 3.923032 2.168174 3.964127 1.107726 3.630672 5.466661 2.187071 6.423156 4.440854 6.199566 7.808718 2.809395 6.343355 7.618456 8.870534 7.612300 8.802404 9.234905 4.738612 4.464555 2.489193 3.096839 3.736099 0.000000 4.571713 8.460366 2.794221 9.211728 4.242461 2.190094 4.878524 1.108815 2.931486 6.368415 2.176147 7.279619 3.935283 7.104104 8.664278 2.793208 7.132748 8.507902 9.689654 8.350837 9.569299 9.850289 4.877996 4.672072 3.090616 2.572953 4.854526 1.776871 0.000000 4.394912 8.250918 2.106497 8.403477 3.410022 2.542266 4.548447 2.774857 1.104849 5.806866 4.046344 6.723893 2.165896 6.399253 7.969375 4.928780 6.758445 7.695566 9.016262 7.964777 9.029073 9.623534 3.600558 3.897636 3.617760 2.613119 4.947874 3.338708 2.167861 0.000000 4.497020 7.265323 2.157369 7.439747 2.701900 2.951531 4.194899 3.927839 1.115891 5.140476 5.110437 5.826819 2.189715 5.788825 6.952145 6.286700 5.845559 6.910466 7.882578 6.926687 7.885440 8.562519 2.581843 2.922454 3.782466 2.734289 4.741375 4.515619 3.686615 1.780699 0.000000 5.311550 7.150765 4.183948 9.345147 5.016035 2.787723 5.147392 2.180545 5.137897 6.552176 1.109203 7.042285 6.381970 7.633467 8.486209 2.180380 6.441292 8.946445 9.231930 7.411310 8.781514 8.406636 6.046977 4.998718 2.558602 3.087411 4.455186 2.539624 3.091754 4.794720 5.619930 0.000000 6.055560 7.842841 4.192135 10.120214 5.257157 2.796916 5.869528 2.182221 4.660000 7.309142 1.109414 7.818465 6.031072 8.372405 9.266048 2.181913 7.207672 9.701989 10.007965 8.155745 9.537063 9.067548 6.143568 5.171827 3.139114 2.552923 5.417737 3.100300 2.532031 4.060029 4.966883 1.775666 0.000000 4.845369 9.311641 3.476365 8.051346 4.142732 4.636071 5.203740 5.050120 2.182751 6.006204 6.467171 7.053833 1.105546 6.105227 7.983935 7.250576 7.506397 7.187019 9.139027 8.713256 9.473595 10.650928 3.623350 4.851851 5.534618 4.815717 6.023134 5.270181 4.466185 2.506959 2.503354 7.143246 6.562962 0.000000 3.518225 8.061370 2.826806 6.279558 2.924779 4.283157 3.774944 5.025488 2.206173 4.340372 6.519170 5.426020 1.104495 4.347327 6.275375 7.490220 6.060399 5.404301 7.485691 7.291162 7.937835 9.407740 2.175894 3.778183 4.898520 4.678159 4.748332 5.055468 4.813494 3.102349 2.580271 6.945450 6.759726 1.784041 0.000000 3.454440 8.966577 2.796513 7.451832 3.610954 4.000086 4.208240 4.172385 2.187103 5.163361 5.699917 6.418317 1.104155 5.200576 7.430356 6.370672 6.968064 6.444063 8.707382 8.301726 9.099780 10.387251 3.352152 4.580117 4.769808 4.580170 4.987065 4.044485 3.754295 2.506960 3.109136 6.280317 6.089247 1.793797 1.784448 0.000000 2.349252 7.049435 4.444932 3.428912 3.649489 5.604811 2.713182 6.360223 5.172960 2.149816 7.680586 3.433025 4.674540 1.092780 3.869275 8.638216 4.675661 2.202423 5.297880 5.885384 6.154322 8.335183 3.360763 4.481668 5.451301 6.428156 3.609139 5.845945 6.747637 6.067280 5.692109 7.588130 8.291278 5.613692 3.920604 4.529737 0.000000 1.016824 7.010845 1.898806 5.928645 2.258474 2.832666 1.939070 3.253341 2.910062 3.208495 4.659161 4.483460 3.034230 3.618254 5.682362 5.555982 4.948545 5.045873 6.945495 6.346952 7.238058 8.470383 2.689595 3.277018 2.989239 3.832011 2.492964 2.757280 3.618858 3.446519 3.798002 4.777728 5.313193 4.124063 3.077453 2.693601 3.160978 0.000000 7.240881 9.620750 6.041379 11.712266 7.179299 4.762141 7.392655 3.534985 6.600178 8.864718 2.202546 9.493076 7.718944 9.812654 10.937035 1.105325 8.958643 11.186558 11.738589 9.934431 11.307936 10.821066 8.104448 7.283365 4.914683 4.911009 6.816374 3.825296 3.809622 5.886710 7.158726 2.526509 2.528105 8.270417 8.517401 7.453700 9.588960 6.554665 0.000000 5.984210 9.480974 5.269269 10.732450 6.435102 4.266258 6.418444 2.835777 5.930061 7.889728 2.197469 8.713869 6.801753 8.667378 10.119954 1.105959 8.421931 10.064998 11.071788 9.549991 10.836150 10.794039 7.311250 6.785277 4.431788 4.797934 5.938838 2.622272 3.155431 5.308281 6.712027 2.545353 3.107800 7.451395 7.558710 6.334943 8.312142 5.326543 1.786845 0.000000 6.658700 10.018948 5.277952 11.419825 6.628229 4.274525 7.016225 2.838551 5.520760 8.534542 2.198667 9.358317 6.473417 9.330413 10.788430 1.106379 9.027496 10.748049 11.732960 10.144546 11.463161 11.322043 7.394168 6.917144 4.794650 4.473266 6.697416 3.172104 2.607044 4.653095 6.174661 3.107621 2.548527 6.895357 7.389323 6.145749 8.963998 5.815905 1.786818 1.785788 0.000000 4.137647 2.536564 4.107444 4.695941 3.011528 4.090865 2.729188 5.391967 5.333429 2.817493 5.937846 2.205795 6.186577 4.197077 3.485518 7.356949 1.093824 4.928915 3.926102 2.142568 3.439070 3.998736 3.720275 2.391310 3.256737 4.360005 2.231324 5.480356 6.242289 6.058785 5.300450 5.384644 6.146977 7.130196 5.845727 6.556347 4.922847 4.477269 7.905567 7.453932 8.027658 0.000000 4.803932 7.461422 6.678166 2.077769 5.566094 7.823360 4.721070 8.760663 7.313754 3.440425 10.016037 3.896214 6.753043 2.193946 3.316504 11.065355 5.319928 1.096758 4.488585 6.086883 5.746455 8.455606 5.089361 6.095871 7.546884 8.513395 5.474341 8.307608 9.187729 8.315333 7.587596 9.815776 10.558071 7.539085 5.789100 6.788255 2.540333 5.650729 11.970378 10.754900 11.442200 6.016142 0.000000 7.063713 4.669758 8.064452 2.586860 6.595415 8.689793 6.015612 10.005178 8.936763 4.636566 10.821763 3.460359 9.089403 4.801245 2.160281 12.174245 3.927149 3.928097 1.094313 3.447918 2.176549 4.964566 6.462881 6.318901 8.052681 9.006795 6.191312 9.878817 10.703569 9.955086 8.778105 10.311774 11.090509 9.897944 8.214151 9.500889 5.868280 7.837347 12.813284 12.107921 12.784017 5.020244 4.580959 0.000000 7.694600 2.783297 8.121557 4.571333 6.734739 8.352040 6.375576 9.718815 9.087327 5.401872 10.222427 3.957151 9.641557 6.141547 3.451030 11.648221 3.455528 5.755362 2.159353 2.204172 1.093971 2.573729 6.894533 6.094383 7.584866 8.454902 6.203294 9.780415 10.519030 9.987004 8.792516 9.589821 10.329159 10.458077 8.953929 10.150955 7.222967 8.310093 12.109059 11.730627 12.348564 4.338065 6.645529 2.509709 0.000000 8.590644 2.046936 8.193731 7.496211 7.207987 7.785738 7.185899 9.021332 9.199562 6.956952 8.986186 5.735975 10.252853 8.167501 6.126648 10.391354 4.421679 8.358360 5.350638 3.332614 3.961434 1.099938 7.765276 6.252465 6.943556 7.574067 6.596085 9.350836 9.895454 9.803048 8.815920 8.236190 8.840147 11.035771 9.916497 10.801096 9.095884 8.898317 10.549952 10.697563 11.174567 4.459837 9.410725 6.060982 3.667604 0.000000 8.405595 2.134732 8.548659 6.473469 7.386436 8.355710 7.048279 9.596772 9.651577 6.495253 9.737822 5.143536 10.505862 7.530847 5.190695 11.115045 4.082873 7.479076 4.204524 2.784277 2.875647 1.107200 7.855169 6.589343 7.446881 8.357042 6.518565 9.739568 10.511304 10.373797 9.376159 8.948170 9.772123 11.363022 10.025545 10.974866 8.533439 8.906031 11.369179 11.260686 11.932289 4.489474 8.466270 4.755904 2.376884 1.803664 0.000000 8.498831 2.135657 8.233804 6.494998 7.034367 8.144687 7.058808 9.531194 9.116784 6.517070 9.768174 5.161080 9.978136 7.560521 5.207476 11.243532 4.097782 7.507783 4.213380 2.791139 2.876171 1.107340 7.350508 6.114234 7.402441 7.962889 6.720044 9.829900 10.321619 9.874143 8.650347 9.130500 9.646010 10.712694 9.474190 10.606645 8.571403 8.887282 11.551228 11.523618 11.941410 4.511570 8.498623 4.763252 2.364239 1.803585 1.810248 0.000000 0.3488264 0.1414147 0.1118790 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= 264 264 264 266 266 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 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= 17020 NPrTT= 85618 LenC2= 14349 LenP2D= 44078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.764136427441 -959.890615324051 -0.126478896610 -960.136123712178 -0.245508388126 -960.144670047642 -0.008546335464 -960.151870012462 -0.007199964820 -960.152689574609 -0.000819562147 -960.152763823875 -0.000074249266 -960.152770616729 -0.000006792854 -960.152926642621 -0.000156025892 -960.152932241127 -0.000005598507 -960.152930995018 0.000001246109 -960.152932500132 -0.000001505113 -960.152932522288 -0.000000022157 -960.152932523406 -0.000000001117 -960.152932523460 -0.000000000055 -960.152932523524 -0.000000000064 -960.152932524 16 9.559574922911e+02 -5.833422024693e+03 2.118409511508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05702198e+00 1.49833366e+00 8.00260775e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007530607 -0.015734911 -0.005805129 -0.007724482 0.007739180 -0.000272965 0.005736127 0.005831736 0.017501664 0.015428758 0.009553602 0.001904282 -0.002603152 -0.000241136 -0.002938280 -0.002649689 -0.010328013 -0.011372112 0.006626838 -0.002447313 -0.000993736 0.003890136 0.003253483 0.000035176 -0.005553120 0.000641401 -0.008054061 -0.008092200 0.018311842 -0.002728681 -0.000632435 0.001542308 0.000538251 -0.008456262 -0.001080109 -0.000407988 -0.001737278 -0.002972154 0.001294779 0.009004840 -0.020205112 -0.000211225 0.018443148 -0.005739262 0.001612760 -0.002425407 0.005066353 -0.002217762 -0.000423789 -0.014473483 -0.001522392 -0.010842846 -0.008865054 -0.000750406 0.003759765 -0.020694023 -0.001322018 -0.002120106 0.000558870 0.000209199 -0.006038786 0.015122339 0.000550068 -0.012920252 0.004427782 -0.000808667 -0.001121794 0.003161440 -0.005769246 -0.002448021 0.003427272 0.000551951 -0.002549764 -0.002577413 0.000730939 0.000065959 -0.000317436 0.004051084 0.002402247 0.003750385 0.007771780 0.002513848 0.001129121 0.000513865 -0.000809295 0.002071562 0.001140882 0.005703565 -0.002553532 -0.000106380 0.002738160 0.001694065 0.001870613 0.000886940 -0.000789149 -0.000489080 -0.000111560 -0.000147530 0.001407386 -0.003720160 -0.002960265 0.005521827 0.004395546 -0.001975409 0.001380866 -0.002827594 0.001237477 -0.004423273 -0.000405258 0.002202305 -0.000661256 -0.003449438 0.004575035 0.001944581 -0.001769459 0.006414957 -0.001388743 0.000974680 -0.003278703 -0.005444533 -0.004802551 -0.002723202 0.004041901 -0.002550245 0.003604393 0.000051521 0.000843723 0.000354396 0.000105567 -0.000089472 -0.001811078 -0.000167570 0.003722265 0.003699128 0.000583321 0.005351753 0.006262670 0.000901210 0.007335783 0.003332862 -0.004264575 0.006580938 0.002948322 0.005904610 0.020694023 0.005964135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.165967335950 -960.165962276510 0.000005059440 -960.166022758789 -0.000060482279 -960.166026052795 -0.000003294007 -960.166023882076 0.000002170719 -960.166027668513 -0.000003786436 -960.166027885718 -0.000000217206 -960.166027887551 -0.000000001833 -960.166027887719 -0.000000000168 -960.166027887769 -0.000000000050 -960.166027887775 -0.000000000006 -960.166027888 11 9.552997569041e+02 -5.778386597319e+03 2.091212475173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.796439 -18.735442 -14.011331 -13.986539 -9.969637 -9.955456 -9.951635 -9.932306 -9.931520 -9.930527 -9.929166 -9.923925 -9.921954 -9.919753 -9.913611 -9.907561 -9.904493 -9.897917 -9.897845 -9.896634 -9.890852 -9.885421 -0.971539 -0.916683 -0.854273 -0.846322 -0.771534 -0.738294 -0.722766 -0.691352 -0.687643 -0.675198 -0.668859 -0.637699 -0.630130 -0.590327 -0.573888 -0.568442 -0.556546 -0.528240 -0.521536 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22.583405 22.599780 22.633422 22.637544 22.642892 22.659271 22.672733 22.691651 22.733087 22.758859 22.797410 31.533667 31.559614 41.555794 41.578555 29.116532 29.117599 22.049697 22.046018 15.956270 15.958315 15.958434 15.953482 15.959033 15.957152 15.958311 15.955115 15.952908 15.953527 15.954326 15.953926 15.952763 15.959054 15.953361 15.957554 15.956935 15.957695 2.538022 2.371476 1.808352 1.829209 1.628073 1.645339 1.360677 1.504570 1.641604 1.667413 1.500225 1.622760 1.596076 1.551855 1.426469 1.478139 1.667783 1.380263 1.349207 1.425560 1.602979 1.393871 1.190901 1.463127 1.095355 1.208439 1.181422 1.158346 1.162604 1.268639 1.456037 1.126758 1.372886 1.084672 1.409452 1.146139 1.350044 1.075897 1.333101 1.216020 1.229094 1.244009 1.414999 1.273011 1.271625 1.173231 1.580079 1.216426 1.229178 1.397569 1.282947 1.849568 1.844989 1.533454 1.485851 1.316210 2.166150 1.851002 1.730451 1.732260 1.546764 1.581037 1.578490 1.921159 1.750998 1.351900 1.115391 1.155980 1.417328 1.181152 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2.834628 2.774157 2.609720 2.789446 2.872241 2.804700 3.001889 2.935530 2.848807 2.828825 2.728152 2.853753 2.834742 2.720141 2.515543 2.699475 2.645740 2.734011 2.790226 2.670658 2.742036 2.635128 2.768365 2.807325 2.646997 2.856455 2.889787 2.774033 2.661724 2.619991 2.749169 2.624759 2.803120 2.822089 2.798504 2.883279 2.700584 2.929671 2.931408 3.162054 3.122204 2.979494 3.012026 3.785332 3.735017 5.228638 5.199582 57.409118 57.408185 57.408585 57.390359 57.409440 57.411734 57.402399 57.403436 57.407305 57.393394 57.390641 57.391518 57.386300 57.379243 57.401436 57.401516 57.393666 57.381580 80.070833 80.068754 105.841322 105.845096 9.552997569041D+02 PT5535.800S Sat Dec 2 06:49:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.472411 -0.261784 -0.131875 -0.007206 -0.472985 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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 -18.79644 -18.73544 -14.01133 -13.98654 -9.96964 -9.95546 -9.95163 -9.93231 -9.93152 -9.93053 -9.92917 -9.92393 -9.92195 -9.91975 -9.91361 -9.90756 -9.90449 -9.89792 -9.89785 -9.89663 -9.89085 -9.88542 -0.97154 -0.91668 -0.85427 -0.84632 -0.77153 -0.73829 -0.72277 -0.69135 -0.68764 -0.67520 -0.66886 -0.63770 -0.63013 -0.59033 -0.57389 -0.56844 -0.55655 -0.52824 -0.52154 -0.51071 -0.48352 -0.47222 -0.45482 -0.44473 -0.43700 -0.43037 -0.42690 -0.41693 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0.51269 0.28952 0.51697 0.27947 0.51166 0.27946 0.51453 0.29974 0.51760 0.26926 0.51349 0.28306 0.51366 0.29073 0.51373 0.29387 0.50919 0.27579 0.51145 0.26583 0.50909 0.26630 0.50803 0.20823 0.45888 0.18091 0.51113 0.27092 0.51062 0.27391 0.51081 0.27985 0.51344 0.23968 0.51706 0.24893 0.51177 0.22980 0.51537 0.23961 0.51296 0.24205 0.51171 0.26493 0.51191 0.26654 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474783 -0.270364 -0.193897 -0.020034 -0.448297 -0.318246 -0.180273 -0.362290 -0.331108 0.385340 -0.338531 0.273787 -0.674308 -0.344232 -0.075307 -0.693017 -0.546326 -0.383033 -0.314456 0.302823 -0.358878 -0.536988 0.239194 0.233297 0.206076 0.197784 0.203553 0.208878 0.185724 0.213135 0.203452 0.195603 0.192398 0.215015 0.222719 0.224607 0.283734 0.360216 0.217953 0.215472 0.209346 0.246888 0.234015 0.258437 0.245023 0.244992 0.223361 0.221548 0.00000 -9.55089187e-01 1.55182566e+00 1.19400014e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4276 3.9443 3.0348 5.5373 -120.8121 -125.0428 -136.8514 16.0317 -1.3319 -2.3017 6.7567 2.5260 -9.2826 16.0317 -1.3319 -2.3017 53.5592 17.0955 -1.1205 60.1065 85.7329 27.6710 10.1126 -2.7761 8.9096 21.2123 -8887.2485 -2973.9226 -868.4475 367.6759 -7.0677 165.2808 90.0123 -57.6640 3.6610 -1906.5650 -1690.2908 -698.9101 25.6503 9.6313 -6.6602 0 -960.1660279 4.222E-9 1.925E-5 5.0234078,1.8779978,-6.9014057,11.9191755,-0.9902616,-1.7112779 C01 [X(C18H26N2O2)] -0.9550892 1.5518257 1.1940001 @ -0.000015038 0.000008512 0.000030416 0.000003898 -0.000027446 0.000027638 0.000008878 -0.000008050 -0.000039158 0.000011108 -0.000006370 0.000000297 0.000009892 0.000028957 0.000026572 -0.000019670 -0.000015467 0.000008696 0.000054818 -0.000095897 -0.000010628 0.000019561 -0.000021012 0.000001567 -0.000010730 0.000019896 0.000032833 -0.000067972 0.000061808 0.000012654 0.000013936 0.000012218 0.000001016 -0.000003122 -0.000032720 -0.000016137 0.000018358 -0.000037999 -0.000009088 0.000000841 -0.000034135 0.000001839 -0.000004776 0.000014071 0.000001249 -0.000023888 0.000011893 -0.000019108 -0.000003154 -0.000006318 0.000003300 -0.000035296 0.000013713 -0.000001007 -0.000015863 0.000011585 0.000003806 0.000029264 0.000014463 -0.000007136 -0.000034337 0.000023953 0.000007371 -0.000007873 0.000008958 -0.000015120 -0.000025530 -0.000014638 0.000005446 0.000002720 0.000006609 0.000005692 0.000005841 -0.000015699 0.000014811 0.000009497 0.000014666 0.000006912 -0.000001000 0.000024500 -0.000027946 -0.000009407 0.000001558 -0.000001311 0.000005180 0.000017973 -0.000026923 0.000010841 -0.000009323 0.000018060 -0.000008853 -0.000004504 -0.000012253 -0.000009817 -0.000000875 0.000002650 -0.000005354 0.000004242 -0.000002502 0.000002416 -0.000002068 -0.000005415 -0.000010764 0.000023700 -0.000014413 0.000010845 0.000000623 0.000012737 0.000006185 -0.000006476 -0.000008914 0.000028675 0.000018388 -0.000039570 0.000002547 -0.000015882 0.000003005 -0.000003474 0.000009226 0.000009735 0.000013498 0.000007140 -0.000010878 0.000022912 -0.000003271 0.000004921 0.000005413 -0.000002857 -0.000002874 0.000002994 0.000005960 0.000004012 -0.000000275 0.000000160 0.000002690 0.000017069 -0.000000532 0.000004448 -0.000001209 -0.000004240 0.000024012 0.000000219 0.000001011 -0.000008001 276.2047999999998 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000224557 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10058.inp" -scrdir="/scratch/" chk=000224557-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224557 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000043 0.054584 0.024906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.573428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.7083651419 272 632 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 276.2047999999998 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634848 0.000000 2.642754 6.473607 0.000000 5.083012 5.637263 6.554393 0.000000 2.433165 5.357705 1.488491 5.185617 0.000000 3.529875 6.285961 1.493847 7.469253 2.486580 0.000000 1.457067 5.218596 2.480658 4.403779 1.572880 3.217018 0.000000 4.079516 7.594872 2.536608 8.629279 3.806161 1.542838 4.234731 0.000000 3.736500 7.545575 1.493392 7.367394 2.498438 2.498287 3.748741 3.215411 0.000000 2.445688 4.911060 3.814662 2.885615 2.562749 4.651531 1.518957 5.749152 4.871610 0.000000 5.369628 7.835781 3.905809 9.697349 5.003656 2.565537 5.359579 1.546354 4.585325 6.839693 0.000000 3.793842 3.704454 4.716570 2.503446 3.316090 5.318869 2.588286 6.570974 5.780150 1.446411 7.466860 0.000000 3.748082 8.467264 2.528494 7.208129 3.175340 3.824707 4.128950 4.329204 1.539660 4.999203 5.816506 6.104074 0.000000 2.760234 6.127159 4.598235 2.452270 3.502455 5.658378 2.528875 6.610560 5.436195 1.397376 7.833971 2.440721 5.158752 0.000000 4.906671 4.247169 6.030136 1.390749 4.594084 6.739536 3.892153 7.992691 6.965972 2.477835 8.918039 1.453438 7.099342 2.777121 0.000000 6.292510 9.276850 5.107360 10.920689 6.320745 3.945224 6.548228 2.571105 5.639039 8.047298 1.543814 8.785334 6.681705 8.923422 10.223900 0.000000 4.439758 2.375143 4.777813 3.776257 3.474868 5.007696 3.039394 6.328714 5.918985 2.536219 6.976544 1.427863 6.574772 3.777267 2.479248 8.376950 0.000000 4.184415 6.388747 5.929268 1.346866 4.714743 6.984939 3.845812 8.008252 6.683401 2.450308 9.198287 2.799505 6.330808 1.430395 2.333656 10.320761 4.223857 0.000000 6.212071 3.753141 7.093575 2.412551 5.635490 7.645888 5.070859 8.967209 8.027596 3.785295 9.748556 2.483855 8.293146 4.205918 1.428849 11.113059 2.833233 3.630502 0.000000 5.834651 1.405322 6.063101 4.233144 4.764490 6.181160 4.440716 7.526828 7.134542 3.806735 8.022910 2.459492 7.836783 4.897828 2.843862 9.450871 1.401592 5.027438 2.442160 0.000000 6.609509 2.502884 7.123001 3.704410 5.720219 7.426649 5.303709 8.783054 8.114561 4.308067 9.374694 2.863181 8.626790 5.080065 2.463747 10.787572 2.463721 4.796209 1.395781 1.433254 0.000000 8.071239 1.465180 7.904687 6.493844 6.777229 7.685229 6.657077 8.985828 8.921614 6.230331 9.128165 4.917739 9.845815 7.357009 5.146560 10.558201 3.717500 7.426366 4.283554 2.459710 2.888626 0.000000 2.799525 5.887481 2.116821 4.891102 1.103394 3.394632 2.182073 4.636054 2.524970 2.667439 5.934631 3.474773 2.747406 3.257776 4.510183 7.199126 3.921168 4.345050 5.608293 5.137708 5.881658 7.241007 0.000000 3.396635 4.498999 2.175076 5.343313 1.110488 2.643511 2.228482 4.150442 3.071129 2.952942 5.094827 3.211485 4.006101 4.106770 4.506316 6.542052 2.956197 5.146211 5.310198 4.085859 5.156268 5.884570 1.790858 0.000000 3.406488 5.438962 2.112792 6.999203 2.515718 1.106967 2.832638 2.164199 3.410190 4.206198 2.794604 4.705974 4.629782 5.358767 6.157641 4.223333 4.245325 6.635094 6.983680 5.384979 6.679209 6.845067 3.590014 2.479906 0.000000 4.515839 6.257673 2.158560 8.006762 2.971627 1.116709 4.008511 2.190542 2.676709 5.314964 2.784215 5.789326 4.187070 6.388163 7.182669 4.233297 5.300987 7.639064 7.956773 6.323666 7.605822 7.574535 3.764843 2.782332 1.782440 0.000000 2.107992 4.718278 2.867127 4.910514 2.200291 3.062701 1.113404 4.009213 4.309860 2.159704 4.869778 2.785683 4.950895 3.333455 4.182642 6.078581 2.800032 4.540235 5.180560 4.144172 5.182210 6.166274 3.083719 2.474303 2.332198 3.861512 0.000000 3.511688 7.811996 2.766323 8.336263 3.923033 2.168174 3.964128 1.107726 3.630672 5.466662 2.187071 6.423156 4.440855 6.199566 7.808719 2.809395 6.343356 7.618457 8.870534 7.612300 8.802404 9.234905 4.738612 4.464556 2.489193 3.096838 3.736100 0.000000 4.571712 8.460367 2.794222 9.211728 4.242461 2.190094 4.878524 1.108815 2.931486 6.368416 2.176146 7.279619 3.935283 7.104103 8.664278 2.793208 7.132748 8.507903 9.689654 8.350837 9.569299 9.850289 4.877996 4.672073 3.090615 2.572953 4.854526 1.776871 0.000000 4.394911 8.250918 2.106497 8.403477 3.410022 2.542267 4.548447 2.774858 1.104849 5.806866 4.046344 6.723893 2.165896 6.399253 7.969375 4.928780 6.758445 7.695566 9.016262 7.964777 9.029073 9.623533 3.600558 3.897636 3.617759 2.613119 4.947874 3.338708 2.167862 0.000000 4.497019 7.265323 2.157369 7.439747 2.701900 2.951531 4.194899 3.927839 1.115892 5.140476 5.110437 5.826819 2.189715 5.788824 6.952146 6.286700 5.845559 6.910465 7.882579 6.926687 7.885440 8.562519 2.581844 2.922454 3.782465 2.734289 4.741374 4.515619 3.686615 1.780698 0.000000 5.311549 7.150765 4.183947 9.345147 5.016035 2.787723 5.147392 2.180545 5.137897 6.552176 1.109203 7.042285 6.381969 7.633466 8.486208 2.180381 6.441292 8.946445 9.231930 7.411310 8.781513 8.406636 6.046977 4.998718 2.558602 3.087411 4.455185 2.539623 3.091754 4.794720 5.619930 0.000000 6.055560 7.842842 4.192135 10.120214 5.257157 2.796916 5.869529 2.182221 4.659999 7.309142 1.109413 7.818465 6.031072 8.372404 9.266048 2.181912 7.207672 9.701989 10.007965 8.155745 9.537063 9.067548 6.143569 5.171827 3.139114 2.552923 5.417737 3.100300 2.532031 4.060029 4.966883 1.775667 0.000000 4.845368 9.311641 3.476366 8.051345 4.142732 4.636072 5.203741 5.050121 2.182752 6.006204 6.467172 7.053833 1.105546 6.105227 7.983935 7.250577 7.506397 7.187018 9.139027 8.713256 9.473594 10.650928 3.623350 4.851852 5.534618 4.815717 6.023133 5.270182 4.466186 2.506959 2.503354 7.143247 6.562962 0.000000 3.518225 8.061371 2.826807 6.279557 2.924779 4.283158 3.774944 5.025488 2.206174 4.340372 6.519170 5.426020 1.104495 4.347326 6.275375 7.490221 6.060399 5.404300 7.485691 7.291162 7.937835 9.407739 2.175894 3.778184 4.898520 4.678159 4.748332 5.055469 4.813496 3.102349 2.580272 6.945450 6.759726 1.784041 0.000000 3.454439 8.966577 2.796513 7.451833 3.610954 4.000086 4.208240 4.172385 2.187103 5.163361 5.699917 6.418317 1.104156 5.200576 7.430357 6.370671 6.968064 6.444064 8.707382 8.301726 9.099780 10.387251 3.352153 4.580117 4.769807 4.580170 4.987064 4.044485 3.754296 2.506959 3.109136 6.280317 6.089247 1.793798 1.784449 0.000000 2.349252 7.049436 4.444932 3.428912 3.649489 5.604812 2.713182 6.360223 5.172959 2.149816 7.680587 3.433025 4.674540 1.092780 3.869275 8.638216 4.675661 2.202423 5.297880 5.885383 6.154322 8.335183 3.360763 4.481669 5.451302 6.428156 3.609139 5.845946 6.747637 6.067279 5.692109 7.588129 8.291278 5.613692 3.920603 4.529737 0.000000 1.016823 7.010846 1.898807 5.928645 2.258474 2.832667 1.939070 3.253342 2.910062 3.208496 4.659162 4.483460 3.034230 3.618253 5.682362 5.555983 4.948545 5.045873 6.945494 6.346951 7.238058 8.470383 2.689595 3.277019 2.989239 3.832011 2.492964 2.757281 3.618858 3.446520 3.798003 4.777728 5.313194 4.124063 3.077454 2.693601 3.160977 0.000000 7.240880 9.620750 6.041379 11.712265 7.179299 4.762141 7.392656 3.534985 6.600178 8.864719 2.202545 9.493076 7.718944 9.812653 10.937035 1.105325 8.958643 11.186558 11.738589 9.934431 11.307936 10.821066 8.104448 7.283365 4.914683 4.911009 6.816375 3.825296 3.809621 5.886710 7.158725 2.526509 2.528105 8.270418 8.517401 7.453699 9.588960 6.554665 0.000000 5.984210 9.480975 5.269269 10.732450 6.435102 4.266258 6.418445 2.835777 5.930060 7.889729 2.197468 8.713870 6.801752 8.667378 10.119954 1.105958 8.421932 10.064998 11.071789 9.549991 10.836150 10.794039 7.311251 6.785278 4.431788 4.797934 5.938839 2.622272 3.155430 5.308282 6.712027 2.545353 3.107799 7.451395 7.558711 6.334942 8.312143 5.326544 1.786844 0.000000 6.658700 10.018949 5.277952 11.419825 6.628229 4.274525 7.016226 2.838552 5.520760 8.534542 2.198667 9.358317 6.473417 9.330413 10.788430 1.106380 9.027496 10.748049 11.732960 10.144546 11.463161 11.322043 7.394168 6.917145 4.794650 4.473267 6.697416 3.172104 2.607044 4.653095 6.174661 3.107621 2.548527 6.895358 7.389324 6.145749 8.963999 5.815906 1.786818 1.785787 0.000000 4.137647 2.536565 4.107444 4.695941 3.011528 4.090865 2.729188 5.391967 5.333429 2.817493 5.937847 2.205795 6.186577 4.197077 3.485518 7.356949 1.093824 4.928915 3.926102 2.142568 3.439070 3.998736 3.720275 2.391311 3.256738 4.360005 2.231324 5.480356 6.242289 6.058785 5.300450 5.384644 6.146977 7.130197 5.845727 6.556347 4.922847 4.477269 7.905567 7.453932 8.027659 0.000000 4.803932 7.461422 6.678166 2.077770 5.566093 7.823361 4.721070 8.760662 7.313753 3.440424 10.016037 3.896214 6.753043 2.193947 3.316504 11.065355 5.319928 1.096758 4.488585 6.086882 5.746455 8.455606 5.089360 6.095871 7.546883 8.513394 5.474341 8.307608 9.187729 8.315333 7.587596 9.815775 10.558071 7.539085 5.789099 6.788255 2.540332 5.650728 11.970378 10.754900 11.442200 6.016142 0.000000 7.063713 4.669758 8.064453 2.586860 6.595415 8.689794 6.015612 10.005178 8.936763 4.636566 10.821764 3.460360 9.089403 4.801246 2.160282 12.174246 3.927149 3.928098 1.094313 3.447918 2.176549 4.964565 6.462881 6.318901 8.052681 9.006795 6.191312 9.878818 10.703570 9.955086 8.778106 10.311774 11.090510 9.897944 8.214151 9.500890 5.868281 7.837347 12.813284 12.107922 12.784017 5.020244 4.580961 0.000000 7.694600 2.783297 8.121557 4.571332 6.734739 8.352041 6.375576 9.718815 9.087327 5.401872 10.222427 3.957152 9.641557 6.141547 3.451030 11.648222 3.455528 5.755363 2.159353 2.204172 1.093971 2.573729 6.894533 6.094383 7.584867 8.454902 6.203294 9.780415 10.519031 9.987004 8.792517 9.589821 10.329160 10.458078 8.953929 10.150955 7.222967 8.310093 12.109059 11.730627 12.348565 4.338066 6.645529 2.509709 0.000000 8.590643 2.046935 8.193730 7.496211 7.207986 7.785738 7.185899 9.021331 9.199562 6.956952 8.986186 5.735976 10.252853 8.167501 6.126648 10.391354 4.421679 8.358360 5.350639 3.332614 3.961434 1.099938 7.765275 6.252464 6.943556 7.574067 6.596085 9.350836 9.895454 9.803048 8.815920 8.236190 8.840147 11.035771 9.916497 10.801096 9.095884 8.898317 10.549952 10.697563 11.174567 4.459837 9.410725 6.060981 3.667604 0.000000 8.405595 2.134732 8.548659 6.473469 7.386436 8.355711 7.048279 9.596772 9.651577 6.495253 9.737823 5.143537 10.505862 7.530847 5.190696 11.115046 4.082873 7.479077 4.204525 2.784278 2.875647 1.107200 7.855169 6.589343 7.446882 8.357042 6.518566 9.739568 10.511304 10.373797 9.376159 8.948171 9.772124 11.363022 10.025545 10.974866 8.533440 8.906031 11.369180 11.260687 11.932290 4.489474 8.466271 4.755903 2.376884 1.803664 0.000000 8.498831 2.135657 8.233804 6.494998 7.034367 8.144688 7.058808 9.531194 9.116784 6.517069 9.768175 5.161081 9.978137 7.560522 5.207476 11.243533 4.097782 7.507783 4.213381 2.791140 2.876171 1.107340 7.350508 6.114234 7.402442 7.962889 6.720044 9.829900 10.321620 9.874144 8.650348 9.130500 9.646011 10.712694 9.474190 10.606646 8.571403 8.887282 11.551228 11.523619 11.941411 4.511571 8.498623 4.763251 2.364239 1.803585 1.810247 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:16,13,22,11,9,8,21,19,14,18,6,17,5,20,10,12,15,7,4,3,1,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,19.2/rA:48OONN2CCCCCC3CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s3;s7;s8;s10;s9;s10;s4s12;s11;s12;s4s14;s15;s2s17;s19s20;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s1;s16;s16;s16;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488264 0.1414147 0.1118790 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= 17020 NPrTT= 85618 LenC2= 14349 LenP2D= 44078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.797575534633 -959.910724971552 -0.113149436919 -960.141928001686 -0.231203030134 -960.152543500631 -0.010615498945 -960.164054519872 -0.011511019241 -960.165855199544 -0.001800679672 -960.166025519284 -0.000170319740 -960.166038704363 -0.000013185079 -960.166049370609 -0.000010666246 -960.166054481324 -0.000005110715 -960.166052473117 0.000002008208 -960.166055300799 -0.000002827682 -960.166055358600 -0.000000057802 -960.166055359865 -0.000000001265 -960.166055360255 -0.000000000390 -960.166055360280 -0.000000000025 -960.166055360297 -0.000000000017 -960.166055360 17 9.552994588946e+02 -5.778386000556e+03 2.091212121159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.80D+02 1.45D+01. AX will form 147 AO Fock derivatives at one time. 146 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.77D+02 2.40D+00. 145 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.35D-01 7.64D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.61D-04 1.74D-03. 79 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.81D-08 2.33D-05. 6 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.39D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.61D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 669 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.475 14.587 267.391 6.112 18.003 145.403 451.534 29.889 525.866 21.264 61.050 241.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7371.100S Sat Dec 2 07:21:47 2017 -18.79644 -18.73544 -14.01134 -13.98654 -9.96965 -9.95546 -9.95163 -9.93231 -9.93152 -9.93053 -9.92917 -9.92393 -9.92196 -9.91976 -9.91362 -9.90757 -9.90451 -9.89792 -9.89785 -9.89664 -9.89085 -9.88542 -0.97154 -0.91668 -0.85428 -0.84632 -0.77155 -0.73830 -0.72276 -0.69135 -0.68764 -0.67520 -0.66886 -0.63770 -0.63013 -0.59033 -0.57389 -0.56845 -0.55655 -0.52824 -0.52154 -0.51072 -0.48353 -0.47222 -0.45482 -0.44473 -0.43701 -0.43037 -0.42690 -0.41693 -0.41311 -0.40165 -0.39909 -0.38961 -0.38686 -0.38169 -0.37444 -0.37052 -0.36615 -0.36001 -0.35035 -0.34704 -0.33739 -0.33572 -0.33330 -0.32468 -0.32099 -0.31062 -0.31005 -0.30588 -0.29645 -0.29046 -0.28423 -0.28345 -0.27025 -0.26589 -0.25865 -0.21696 -0.20552 -0.19438 -0.19242 -0.18328 -0.07707 -0.03762 -0.01422 0.03917 0.04707 0.05975 0.07214 0.07392 0.08463 0.08682 0.08973 0.09275 0.10009 0.10853 0.10986 0.11468 0.12833 0.13040 0.13647 0.13802 0.14580 0.15058 0.15226 0.15400 0.15743 0.16112 0.16442 0.16612 0.16735 0.17214 0.17497 0.17827 0.18148 0.18576 0.18843 0.19185 0.19684 0.20229 0.20581 0.20730 0.21810 0.22625 0.22685 0.22980 0.23962 0.24304 0.24777 0.25389 0.26492 0.27088 0.27437 0.27625 0.28192 0.28466 0.28672 0.29091 0.29764 0.29841 0.30581 0.30903 0.31255 0.31741 0.32189 0.33157 0.33456 0.34501 0.34970 0.35832 0.36598 0.36954 0.37099 0.37534 0.37885 0.38349 0.38847 0.39430 0.39978 0.41314 0.41653 0.42022 0.42149 0.42761 0.43205 0.44127 0.44740 0.45580 0.45863 0.46775 0.47718 0.47890 0.50342 0.51484 0.52450 0.52814 0.53527 0.55490 0.55630 0.56884 0.58351 0.59131 0.60281 0.62835 0.64184 0.65471 0.67213 0.67980 0.69019 0.71139 0.72304 0.73586 0.76425 0.78018 0.78495 0.79420 0.82399 0.82911 0.83516 0.85540 0.86050 0.88378 0.89263 0.91025 0.91955 0.93625 0.94534 0.95548 0.96743 0.97152 0.98037 0.98372 1.00192 1.00770 1.02113 1.02997 1.03769 1.04123 1.05706 1.06008 1.07349 1.07975 1.08262 1.08717 1.09173 1.09928 1.10846 1.11464 1.13584 1.15280 1.15869 1.16814 1.19352 1.20117 1.20656 1.23194 1.24001 1.25279 1.27268 1.30231 1.34219 1.36924 1.40025 1.42803 1.46954 1.47398 1.50220 1.54376 1.78830 1.78888 22.31207 22.48065 22.48949 22.50877 22.53462 22.55776 22.56580 22.58340 22.59978 22.63342 22.63754 22.64289 22.65927 22.67273 22.69164 22.73308 22.75885 22.79740 31.53366 31.55961 41.55579 41.57856 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474828 -0.270358 -0.193848 -0.019999 -0.448455 -0.318134 -0.180155 -0.362418 -0.331109 0.385306 -0.338561 0.273851 -0.674306 -0.344131 -0.075401 -0.693009 -0.546459 -0.383061 -0.314457 0.302830 -0.358908 -0.536991 0.239233 0.233330 0.206061 0.197764 0.203551 0.208901 0.185761 0.213147 0.203423 0.195611 0.192404 0.215017 0.222715 0.224602 0.283724 0.360228 0.217954 0.215478 0.209347 0.246928 0.234016 0.258455 0.245048 0.244990 0.223362 0.221550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.114600 -0.270358 -0.193848 -0.019999 0.024108 0.085691 0.023396 0.032243 0.085461 0.385306 0.049454 0.273851 -0.011971 -0.060407 -0.075401 -0.050230 -0.299530 -0.149046 -0.056002 0.302830 -0.113860 0.152912 -0.00006 -8.73702101e-01 1.57097653e+00 1.23075993e+00 2.69475299e+02 1.45869349e+01 2.67391105e+02 6.11216476e+00 1.80030639e+01 1.45402735e+02 -7.0984 -3.4544 -3.0979 -0.0121 -0.0006 3.8192 17.5256 23.5613 31.6848 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 17.3343 23.4061 31.5236 53.8615 56.9891 66.6180 71.5457 81.0612 104.9453 111.9411 137.5205 153.6122 179.2613 187.5209 203.5954 226.2732 235.2685 238.3965 251.4690 283.5345 299.8152 303.7092 327.8736 349.9181 372.3304 383.4232 425.5301 441.5524 471.8735 490.7730 501.3425 538.7204 550.7910 555.7155 587.0227 623.9469 676.3242 692.3649 732.0590 734.2871 764.4757 776.2180 785.3186 796.0507 808.4640 828.6808 834.8430 868.6754 872.5517 881.6404 893.3503 899.7261 927.3744 949.9577 965.9345 979.2485 989.9633 1004.0947 1007.8560 1029.5011 1056.3749 1065.0550 1075.2401 1078.9985 1084.9086 1097.2568 1111.7503 1116.5020 1133.9982 1156.1958 1159.3128 1185.2529 1192.5468 1224.0225 1229.9687 1238.9521 1245.4224 1256.3057 1266.9067 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