Gaussian 09 GINC-KIMIK2073 CBGUSER 000232782 EM64L-G09RevD.01 15-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 262.19809999999984 0 1 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29931.inp" -scrdir="/scratch/" chk=000232782.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 000232782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 7 34 18 21 10 14 5 8 9 22 6 7 10 23 12 24 25 26 27 28 29 11 12 13 30 31 32 33 15 35 16 17 19 36 20 37 19 20 38 39 40 41 42 1.3788 0.9875 1.3751 1.4486 1.4293 1.298 1.5141 1.5343 1.534 1.1244 1.3952 1.4109 1.4087 1.0909 1.3997 1.0944 1.0951 1.0961 1.0964 1.0949 1.0948 1.418 1.4004 1.491 1.0855 1.1004 1.104 1.0955 1.4756 1.1036 1.4119 1.4039 1.3872 1.0909 1.3973 1.0945 1.4127 1.4 1.0874 1.0844 1.0937 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 10 5 5 5 8 8 9 4 4 6 5 5 10 1 1 5 4 4 4 24 24 25 4 4 4 27 27 28 3 3 6 10 10 12 7 7 11 11 11 11 31 31 32 3 3 15 14 14 16 15 15 19 15 15 20 2 2 19 16 16 18 17 17 18 2 2 2 40 40 41 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 34 21 14 8 9 22 9 22 22 6 7 7 10 23 23 5 12 12 24 25 26 25 26 26 27 28 29 28 29 29 6 11 11 12 13 13 11 30 30 31 32 33 32 33 33 15 35 35 16 17 17 19 36 36 20 37 37 19 20 20 18 38 38 18 39 39 40 41 42 41 42 42 111.7599 117.9567 121.2515 110.6244 110.549 108.3129 111.3695 107.9184 107.9408 122.2188 120.7166 117.0645 121.5164 119.0093 119.4648 115.9922 121.2934 122.7144 112.0406 111.0165 110.9725 107.4542 107.5225 107.6303 110.9511 111.1095 112.066 107.6671 107.3136 107.5235 121.8869 117.5928 120.3438 118.7337 120.987 120.2709 119.6211 120.3911 119.9873 110.8831 110.9009 113.1523 106.1331 107.8252 107.6271 120.0033 125.3568 114.6382 118.8891 121.6828 119.4281 120.7227 119.8746 119.4026 120.9171 119.4042 119.6787 112.5523 125.6633 121.7844 118.6669 121.8924 119.4407 118.4807 119.8346 121.6847 110.3252 110.3144 101.7467 111.9936 111.0073 111.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 21 21 18 18 18 14 14 10 10 8 8 9 9 22 22 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 4 4 7 7 4 4 6 6 5 5 23 23 1 1 5 5 3 3 6 6 10 10 13 13 10 10 10 12 12 12 3 3 35 35 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 2 2 20 20 2 2 19 19 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 18 18 21 21 21 10 10 14 14 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 12 19 20 40 41 42 6 11 15 35 6 7 6 7 6 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 1 12 1 12 3 11 3 11 11 30 11 30 12 13 12 13 7 30 7 30 31 32 33 31 32 33 16 17 16 17 19 36 19 36 20 37 20 37 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 39 -179.2219 0.7887 -179.9859 0.0546 62.0789 -62.1834 179.9504 -46.5356 138.2795 178.8777 -1.6177 61.6966 -118.4439 -62.1432 117.7163 179.7848 -0.3558 -64.8689 174.9859 55.333 58.4979 -61.6474 178.6998 176.8023 56.6571 -62.9958 -55.634 -175.3805 64.3041 -179.0438 61.2098 -59.1056 62.6653 -57.0811 -177.3965 179.5312 0.6624 -0.3332 -179.2019 0.5295 -179.4813 -179.604 0.3851 -175.3279 -0.273 3.5358 178.5908 -179.8312 -0.0913 0.1802 179.9201 176.1016 -4.9519 0.8388 179.7853 -0.7869 179.4722 -179.7413 0.5178 -72.093 45.5559 166.6096 106.8374 -135.5137 -14.46 171.0257 -9.0558 -8.5298 171.3887 179.9333 -0.2088 0.0129 179.8708 -179.8358 0.1627 0.0823 -179.9192 -0.0785 179.9136 -179.937 0.055 -0.1069 179.8984 179.8946 -0.1001 -179.9085 0.0992 0.0528 -179.9395 179.9953 -0.0102 0.0393 -179.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 11606 LenP2D= 36305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00208 0.00320 0.00631 0.00786 0.01043 0.01281 0.01384 0.01548 0.01711 0.01766 0.01838 0.01967 0.01981 0.01999 0.02011 0.02024 0.02039 0.02056 0.02076 0.02077 0.02087 0.02094 0.02102 0.02106 0.02120 0.02153 0.03272 0.03838 0.04581 0.04821 0.05371 0.05414 0.05530 0.05545 0.05604 0.07189 0.07411 0.10022 0.10608 0.13884 0.15228 0.15584 0.15929 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16017 0.16040 0.16066 0.16141 0.16237 0.16260 0.16889 0.18108 0.20938 0.22052 0.22374 0.23016 0.23330 0.23450 0.24253 0.24641 0.24926 0.24996 0.25125 0.25551 0.25783 0.27342 0.28784 0.29085 0.30783 0.31123 0.31256 0.33010 0.33292 0.33384 0.33663 0.33922 0.34094 0.34144 0.34196 0.34238 0.34266 0.34287 0.34324 0.34359 0.34390 0.34691 0.34729 0.34938 0.35076 0.35360 0.35738 0.36682 0.39355 0.39508 0.41016 0.41419 0.41711 0.42550 0.43524 0.44471 0.44811 0.45100 0.45409 0.46377 0.46779 0.49213 0.49869 0.51447 0.53366 0.69186 RFO step: Lambda=-6.34653007D-09. 1 2 3 0.00159018 0.00000157 0.00000000 0.00000098 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.67069 1.86896 2.64657 2.77063 2.68156 2.48095 2.89223 2.92960 2.93601 2.08749 2.66573 2.68353 2.69146 2.07268 2.67524 2.09067 2.08989 2.08797 2.08754 2.09048 2.09064 2.70582 2.66520 2.86215 2.07712 2.09072 2.08633 2.08623 2.77521 2.10122 2.69327 2.68668 2.65234 2.07355 2.65848 2.06906 2.68110 2.68676 2.06735 2.06787 2.09214 2.09214 2.07805 1.92589 2.05498 2.12855 1.95882 1.93155 1.87245 1.93428 1.88436 1.87891 2.12824 2.11436 2.03995 2.14398 2.06872 2.06975 2.04678 2.11823 2.11803 1.94739 1.92349 1.94094 1.87620 1.88416 1.88934 1.93840 1.92862 1.93696 1.88957 1.88323 1.88522 2.14844 2.05157 2.08161 2.06306 2.10403 2.11589 2.11942 2.08877 2.07499 1.94200 1.92557 1.94388 1.85366 1.88678 1.90928 2.13759 2.12877 2.01656 2.09271 2.12443 2.06605 2.11416 2.08434 2.08468 2.11502 2.05889 2.10927 2.01248 2.17343 2.09728 2.08856 2.12418 2.07044 2.08530 2.08688 2.11100 1.94180 1.94221 1.83385 1.91385 1.91538 1.91530 -3.13283 -0.00941 -3.13720 0.00480 1.06559 -1.07427 3.13719 -0.58419 2.61812 3.06468 -0.10281 0.93097 -2.25030 -1.23991 1.86201 2.99804 -0.18323 -1.11744 3.08273 0.98741 1.05193 -1.03109 -3.12641 3.10572 1.02270 -1.07262 -1.00777 -3.10510 1.08714 3.09060 0.99326 -1.09768 1.03349 -1.06385 3.12839 3.10592 0.00624 0.00239 -3.09729 0.03129 -3.09213 3.13513 0.01171 -3.10213 -0.02224 -0.00248 3.07741 -3.12846 0.00951 -0.00578 3.13218 3.11079 -0.05193 0.02749 -3.13522 -0.01419 3.13100 -3.13451 0.01068 -1.23581 0.81702 2.94085 1.88401 -2.34634 -0.22251 3.10899 -0.03104 -0.00825 3.13491 -3.13813 0.00170 0.00195 -3.14141 3.13693 -0.00446 -0.00312 3.13868 0.00053 3.14091 -3.13930 0.00109 0.00179 -3.14128 -3.14001 0.00010 3.14007 -0.00035 -0.00191 3.14086 -3.14126 0.00184 0.00076 -3.13933 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 0.00002 0.00001 -0.00005 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00015 -0.00016 0.00013 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00005 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0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00018 0.00005 0.00005 -0.00009 -0.00010 -0.00009 -0.00001 -0.00002 -0.00007 -0.00001 0.00039 0.00047 0.00038 0.00046 0.00036 0.00044 -0.00013 -0.00013 -0.00015 -0.00007 -0.00006 -0.00008 -0.00010 -0.00010 -0.00012 0.00010 0.00010 0.00014 0.00011 0.00010 0.00014 0.00013 0.00013 0.00017 0.00009 0.00013 0.00001 0.00005 -0.00008 -0.00021 0.00000 -0.00013 0.00010 0.00011 0.00006 0.00008 -0.00001 0.00000 0.00012 0.00013 -0.00012 -0.00014 -0.00012 -0.00015 0.00001 0.00000 0.00004 0.00003 -0.00070 -0.00070 -0.00067 -0.00073 -0.00073 -0.00069 0.00007 0.00004 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00007 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 0.00004 -0.00008 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00015 -0.00020 0.00022 0.00000 -0.00002 -0.00003 0.00004 0.00004 -0.00003 0.00000 0.00004 -0.00006 0.00002 -0.00002 0.00006 -0.00003 -0.00013 0.00005 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00001 0.00001 -0.00009 0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00024 0.00033 0.00014 0.00019 -0.00004 -0.00006 -0.00004 0.00050 0.00053 -0.00032 -0.00020 0.00163 0.00198 0.00164 0.00199 0.00148 0.00183 -0.00026 -0.00026 -0.00032 -0.00014 -0.00014 -0.00020 -0.00013 -0.00013 -0.00019 0.00032 0.00034 0.00041 0.00044 0.00045 0.00052 0.00046 0.00048 0.00055 0.00028 0.00033 -0.00005 0.00000 -0.00036 -0.00045 -0.00003 -0.00012 0.00024 0.00021 0.00019 0.00016 0.00004 0.00003 0.00013 0.00012 -0.00022 -0.00027 -0.00019 -0.00024 0.00003 0.00005 0.00008 0.00009 -0.00140 -0.00141 -0.00134 -0.00144 -0.00146 -0.00139 -0.00005 -0.00016 -0.00016 -0.00028 -0.00014 -0.00013 -0.00003 -0.00001 0.00014 0.00013 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00010 0.00008 0.00005 0.00004 -0.00011 -0.00010 -0.00006 -0.00006 2.67062 1.86895 2.64655 2.77062 2.68151 2.48091 2.89225 2.92965 2.93593 2.08749 2.66568 2.68359 2.69149 2.07268 2.67522 2.09070 2.08990 2.08797 2.08755 2.09049 2.09069 2.70581 2.66524 2.86215 2.07713 2.09075 2.08632 2.08624 2.77523 2.10123 2.69328 2.68667 2.65234 2.07355 2.65849 2.06906 2.68111 2.68678 2.06736 2.06788 2.09215 2.09215 2.07806 1.92591 2.05500 2.12870 1.95862 1.93177 1.87245 1.93425 1.88433 1.87895 2.12829 2.11432 2.03995 2.14403 2.06865 2.06977 2.04676 2.11829 2.11799 1.94726 1.92354 1.94096 1.87624 1.88417 1.88936 1.93842 1.92860 1.93704 1.88955 1.88325 1.88514 2.14845 2.05159 2.08157 2.06307 2.10407 2.11585 2.11944 2.08876 2.07497 1.94198 1.92555 1.94389 1.85366 1.88675 1.90934 2.13758 2.12884 2.01651 2.09270 2.12443 2.06605 2.11417 2.08434 2.08467 2.11501 2.05890 2.10927 2.01248 2.17344 2.09727 2.08856 2.12418 2.07045 2.08531 2.08687 2.11100 1.94180 1.94222 1.83384 1.91385 1.91538 1.91528 -3.13259 -0.00908 -3.13706 0.00499 1.06554 -1.07433 3.13715 -0.58368 2.61865 3.06436 -0.10301 0.93260 -2.24832 -1.23827 1.86400 2.99952 -0.18140 -1.11770 3.08247 0.98709 1.05179 -1.03123 -3.12661 3.10560 1.02258 -1.07280 -1.00744 -3.10477 1.08755 3.09104 0.99372 -1.09716 1.03395 -1.06337 3.12894 3.10620 0.00657 0.00234 -3.09729 0.03092 -3.09259 3.13510 0.01159 -3.10189 -0.02204 -0.00229 3.07757 -3.12841 0.00953 -0.00565 3.13230 3.11056 -0.05220 0.02730 -3.13546 -0.01416 3.13105 -3.13444 0.01078 -1.23721 0.81561 2.93951 1.88257 -2.34780 -0.22390 3.10895 -0.03120 -0.00841 3.13463 -3.13827 0.00157 0.00192 -3.14143 3.13706 -0.00433 -0.00310 3.13870 0.00052 3.14092 -3.13932 0.00108 0.00182 -3.14126 -3.13999 0.00012 3.14017 -0.00026 -0.00185 3.14090 -3.14137 0.00173 0.00070 -3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.007455 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094546e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 7 34 18 21 10 14 5 8 9 22 6 7 10 23 12 24 25 26 27 28 29 11 12 13 30 31 32 33 15 35 16 17 19 36 20 37 19 20 38 39 40 41 42 1.4133 0.989 1.4005 1.4662 1.419 1.3129 1.5305 1.5503 1.5537 1.1047 1.4106 1.4201 1.4243 1.0968 1.4157 1.1063 1.1059 1.1049 1.1047 1.1062 1.1063 1.4319 1.4104 1.5146 1.0992 1.1064 1.104 1.104 1.4686 1.1119 1.4252 1.4217 1.4036 1.0973 1.4068 1.0949 1.4188 1.4218 1.094 1.0943 1.1071 1.1071 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 10 5 5 5 8 8 9 4 4 6 5 5 10 1 1 5 4 4 4 24 24 25 4 4 4 27 27 28 3 3 6 10 10 12 7 7 11 11 11 11 31 31 32 3 3 15 14 14 16 15 15 19 15 15 20 2 2 19 16 16 18 17 17 18 2 2 2 40 40 41 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 34 21 14 8 9 22 9 22 22 6 7 7 10 23 23 5 12 12 24 25 26 25 26 26 27 28 29 28 29 29 6 11 11 12 13 13 11 30 30 31 32 33 32 33 33 15 35 35 16 17 17 19 36 36 20 37 37 19 20 20 18 38 38 18 39 39 40 41 42 41 42 42 110.3452 117.7419 121.9571 112.2321 110.6697 107.2833 110.8258 107.9656 107.6537 121.9393 121.1436 116.8803 122.8412 118.5288 118.5877 117.2719 121.3658 121.3539 111.5775 110.2078 111.2077 107.4984 107.9543 108.2514 111.0624 110.5016 110.9794 108.2642 107.9013 108.0154 123.0964 117.5463 119.2674 118.2045 120.5523 121.2318 121.4339 119.6776 118.8883 111.2686 110.3269 111.3762 106.2066 108.1048 109.3938 122.4751 121.9694 115.5403 119.9034 121.7208 118.3757 121.1326 119.4239 119.4435 121.1818 117.9658 120.8524 115.3064 124.5282 120.1654 119.6654 121.7068 118.6277 119.4788 119.5695 120.9516 111.2568 111.2803 105.0716 109.6554 109.7432 109.7384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 21 21 18 18 18 14 14 10 10 8 8 9 9 22 22 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 4 4 7 7 4 4 6 6 5 5 23 23 1 1 5 5 3 3 6 6 10 10 13 13 10 10 10 12 12 12 3 3 35 35 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 2 2 20 20 2 2 19 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 18 18 21 21 21 10 10 14 14 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 12 19 20 40 41 42 6 11 15 35 6 7 6 7 6 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 1 12 1 12 3 11 3 11 11 30 11 30 12 13 12 13 7 30 7 30 31 32 33 31 32 33 16 17 16 17 19 36 19 36 20 37 20 37 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 -179.4978 -0.5392 -179.7484 0.275 61.0536 -61.5514 179.7478 -33.4714 150.007 175.5932 -5.8909 53.3404 -128.9327 -71.0417 106.6851 171.775 -10.4982 -64.0244 176.6275 56.5745 60.2712 -59.0769 -179.1298 177.9447 58.5967 -61.4563 -57.7407 -177.9093 62.2885 177.0783 56.9097 -62.8924 59.2145 -60.9541 179.2437 177.9558 0.3574 0.137 -177.4614 1.7925 -177.1662 179.6298 0.6711 -177.7391 -1.2745 -0.142 176.3226 -179.2473 0.5446 -0.3312 179.4607 178.235 -2.9752 1.5753 -179.635 -0.8132 179.3933 -179.5943 0.6122 -70.8069 46.812 168.4984 107.9457 -134.4354 -12.749 178.1321 -1.7782 -0.4726 179.6171 -179.8014 0.0971 0.1118 -179.9896 179.7327 -0.2556 -0.1789 179.8328 0.0301 179.9608 -179.8684 0.0623 0.1027 -179.9821 -179.9094 0.0058 179.913 -0.0198 -0.1093 179.9579 -179.9808 0.1052 0.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.17430 0.81389 0.74745 0.54737 0.93024 0.93232 0.78292 0.11670 0.24056 0.26221 1.17439 0.81381 0.77120 0.34840 0.75820 0.97350 0.82479 0.02905 0.00727 0.19919 1.17424 0.81430 0.72839 0.68033 0.92086 0.91113 0.88487 0.21406 0.22168 0.16189 1.17424 0.81430 0.72827 0.68067 0.92264 0.90206 0.89244 0.21588 0.20487 0.17527 1.17431 0.81389 0.75610 0.40600 0.83974 0.93587 0.82819 0.01409 -0.03901 0.20990 1.17436 0.81387 0.75642 0.39351 0.91790 0.91055 0.76682 -0.17842 -0.15885 0.19098 1.17426 0.81401 0.74136 0.54342 0.92548 0.91360 0.82520 0.19693 0.20382 0.29524 1.17415 0.81429 0.72440 0.71675 0.92934 0.89099 0.93020 0.21995 0.18782 0.24266 1.17444 0.81398 0.77002 0.53900 0.91723 0.80872 0.85529 0.05336 0.21112 0.25881 1.17432 0.81394 0.75413 0.41928 0.90765 0.83236 0.88720 -0.12862 0.07289 -0.17810 1.17437 0.81402 0.75382 0.53566 0.93278 0.80114 0.89011 0.07836 0.21230 0.16652 1.17437 0.81393 0.75235 0.57605 0.92674 0.79644 0.89348 0.08734 0.20184 0.15818 1.17445 0.81398 0.78134 0.28889 0.76966 0.84812 0.92713 -0.03173 0.12071 -0.02253 1.17431 0.81406 0.74859 0.54450 0.93399 0.82656 0.88323 0.07509 0.21943 0.15741 1.17427 0.81409 0.74569 0.51468 0.92766 0.83704 0.89594 0.03803 0.23701 0.17829 1.17432 0.81428 0.75165 0.68132 0.89088 0.93755 0.82447 0.18195 0.16894 0.11540 0.50686 0.23693 0.51823 0.22785 0.51688 0.27537 0.51562 0.26851 0.51455 0.25478 0.51432 0.25454 0.51573 0.26920 0.51655 0.27285 0.51985 0.24753 0.50991 0.25422 0.50561 0.24242 0.51598 0.26904 0.48469 0.15910 0.51699 0.25552 0.51851 0.24852 0.51144 0.21789 0.51433 0.22798 0.51928 0.23334 0.51679 0.25803 0.51677 0.25801 0.51399 0.24083 1.2751 1.4385 -0.6188 2.0194 -101.8045 -116.9593 -123.0101 -5.3677 -9.5089 -4.2209 12.1202 -3.0347 -9.0855 -5.3677 -9.5089 -4.2209 133.8185 46.7809 14.0701 -41.4220 89.0641 -76.8779 36.0460 2.5072 4.6969 -6.6255 -10119.8511 -1730.2652 -586.0298 -148.8755 -380.8271 -58.4123 120.2004 100.3508 122.6101 -2038.4331 -1961.7609 -398.4326 -11.7701 55.0915 -5.8425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.140003 0.000000 5.657106 6.538416 0.000000 2.859983 10.884290 5.070839 0.000000 2.419322 10.007619 3.797311 1.530504 0.000000 3.693441 8.597306 2.499861 2.572285 1.410641 0.000000 1.413269 10.735842 4.244009 2.570436 1.420064 2.412032 0.000000 4.080109 10.665116 5.422314 1.550280 2.557593 3.104775 3.722850 0.000000 3.794070 10.986973 5.520885 1.553669 2.536736 3.224450 3.538333 2.555371 0.000000 4.239060 7.930417 1.419019 3.896337 2.489489 1.424258 2.825953 4.464690 4.514889 0.000000 3.760595 8.871019 2.437855 4.419801 2.890115 2.464292 2.464912 5.236027 5.147097 1.431858 0.000000 2.466622 10.231132 3.720490 3.877218 2.472403 2.794935 1.415674 4.908029 4.726030 2.438895 1.410365 0.000000 5.015486 8.609692 2.859153 5.934326 4.404695 3.858065 3.856572 6.709396 6.609966 2.559096 1.514587 2.549170 0.000000 6.477082 5.707647 1.312862 5.392575 4.359623 2.967914 5.089471 5.388192 5.833996 2.389415 3.606746 4.789692 4.066204 0.000000 7.920990 4.240108 2.439425 6.776872 5.800199 4.395266 6.523757 6.694559 7.081280 3.754382 4.846621 6.127827 4.983993 1.468580 0.000000 8.885580 3.678882 3.715640 7.423677 6.650797 5.277337 7.528448 7.061210 7.726567 4.893180 6.077491 7.284305 6.306854 2.504976 1.425219 0.000000 8.569213 3.756724 2.923011 7.721654 6.617339 5.236959 7.157964 7.843754 7.922208 4.338773 5.172339 6.545930 4.950228 2.524604 1.421730 2.445107 0.000000 10.740534 1.400502 5.147090 9.525654 8.617273 7.207159 9.336595 9.350244 9.673972 6.533530 7.498301 8.847538 7.310923 4.311090 2.842654 2.440093 2.443177 0.000000 10.246725 2.381817 4.900062 8.790462 8.020946 6.633827 8.875087 8.421181 9.010384 6.174298 7.292042 8.558387 7.347876 3.799322 2.463673 1.403556 2.827000 1.418776 0.000000 9.974915 2.498023 4.328763 9.048507 7.996270 6.604730 8.564041 9.094856 9.183217 5.744887 6.554303 7.937957 6.216524 3.815187 2.464050 2.827901 1.406807 1.421774 2.462037 0.000000 12.862566 1.466154 7.215440 11.810056 10.838653 9.435761 11.451965 11.737183 11.858803 8.631679 9.427677 10.819526 8.976690 6.592878 5.147936 4.892750 4.297496 2.454107 3.727035 2.891627 0.000000 2.316945 11.911705 5.910911 1.104650 2.137120 3.439570 2.606345 2.163344 2.162197 4.624962 4.863626 4.019664 6.350356 6.336274 7.756462 8.439472 8.668085 10.541173 9.819365 10.021155 12.817597 0.000000 4.575189 8.120574 2.733277 2.764551 2.161208 1.096818 3.407379 2.900008 3.148382 2.174054 3.450585 3.890938 4.729918 2.741452 4.046528 4.714927 5.047851 6.763201 6.063766 6.331046 9.057111 3.807381 0.000000 4.846261 9.719693 4.934414 2.211077 2.867267 2.892821 4.211597 1.106337 2.825450 4.225470 5.252200 5.216926 6.663067 4.688842 5.885706 6.135010 7.090795 8.436839 7.462819 8.274747 10.830815 3.098957 2.320016 0.000000 4.698311 11.501002 6.480010 2.193373 3.510958 4.152638 4.592612 1.105922 2.794725 5.539288 6.290795 5.868829 7.779075 6.394719 7.645586 7.914648 8.817625 10.220094 9.239015 10.031653 12.608771 2.492270 3.867673 1.784046 0.000000 4.053445 10.799035 5.509498 2.205329 2.802954 3.348443 3.727335 1.104906 3.524617 4.532168 5.175602 4.814512 6.584571 5.462908 6.796196 7.138489 7.981872 9.478512 8.516275 9.242363 11.893706 2.525499 3.323958 1.788416 1.791444 0.000000 3.537511 11.372955 5.705326 2.206315 2.782459 3.560734 3.411957 3.522082 1.104678 4.643134 5.042331 4.504933 6.433338 6.228707 7.470079 8.266490 8.147768 10.053943 9.525891 9.425759 12.134121 2.506837 3.716471 3.852914 3.798649 4.380511 0.000000 4.473981 11.776850 6.552428 2.200351 3.499555 4.236386 4.457073 2.783031 1.106233 5.575161 6.219835 5.727752 7.696128 6.760179 7.968490 8.493190 8.869780 10.495168 9.756903 10.091993 12.699262 2.510627 4.041879 3.139548 2.565245 3.802472 1.791656 0.000000 4.573141 10.064857 5.010093 2.206501 2.818162 2.991844 4.009783 2.838530 1.106321 4.241591 5.118283 4.999989 6.515711 5.184806 6.312204 6.899477 7.150362 8.785665 8.128846 8.347628 10.943926 3.093500 2.610148 2.660004 3.189547 3.853214 1.787615 1.790168 0.000000 2.707249 11.011260 4.601273 4.749342 3.461524 3.894044 2.180177 5.829996 5.588367 3.435338 2.166826 1.099166 2.746940 5.731581 7.007415 8.207767 7.302153 9.647827 9.442791 8.664473 11.514486 4.696096 4.989975 6.234186 6.737874 5.666859 5.242581 6.544110 5.960686 0.000000 5.608661 8.296239 3.012170 6.426410 4.913327 4.272309 4.448447 6.990410 7.255432 2.955843 2.175704 3.207981 1.106362 3.994262 4.805710 6.030470 4.820791 7.027720 7.030880 6.020120 8.701337 6.857811 5.065064 6.898957 8.084820 6.721260 7.209743 8.318084 7.136142 3.394810 0.000000 5.765502 7.918236 2.643431 6.398167 4.900572 4.147491 4.546279 7.183884 6.861274 2.782182 2.162087 3.344850 1.104040 3.862861 4.545354 5.941364 4.253749 6.659379 6.862143 5.458173 8.174280 6.931177 4.865129 7.004375 8.247284 7.185720 6.650615 7.965848 6.616005 3.630671 1.767702 0.000000 5.005259 9.593961 3.934328 6.416208 4.916082 4.633663 4.076033 7.330068 7.092685 3.472289 2.175239 2.665716 1.103984 5.162498 6.073512 7.405481 5.957675 8.325161 8.423100 7.176507 9.873447 6.672299 5.593299 7.415416 8.363090 7.183612 6.782931 8.162261 7.127616 2.407686 1.789395 1.801983 0.000000 0.989011 12.611529 6.077292 3.844964 3.254460 4.396815 1.986805 5.039603 4.720679 4.685791 3.914597 2.509837 4.946986 7.008889 8.426391 9.466732 8.967152 11.215810 10.804807 10.369948 13.260584 3.280522 5.363362 5.793794 5.662020 4.927376 4.345187 5.403355 5.479586 2.322623 5.548713 5.761663 4.724278 0.000000 6.292829 6.238046 2.122683 4.882003 4.062787 2.758014 4.982453 4.603594 5.440184 2.667674 3.980176 4.947696 4.706945 1.111915 2.191152 2.668642 3.487306 4.884529 4.070214 4.654635 7.282336 5.843875 2.306356 3.838022 5.573868 4.625583 6.010459 6.268194 4.821126 5.954078 4.591032 4.705297 5.774009 6.924432 0.000000 8.677457 4.546298 4.025273 7.003148 6.395478 5.103395 7.384190 6.436484 7.379994 4.973898 6.237820 7.315283 6.672678 2.715025 2.184444 1.097273 3.440730 3.433032 2.165198 3.925173 5.855568 8.013346 4.429287 5.476339 7.226195 6.472962 8.043633 8.057820 6.584600 8.287952 6.381323 6.461209 7.774721 9.326472 2.405781 0.000000 8.068351 4.669312 2.590001 7.528775 6.307991 5.002854 6.673151 7.858745 7.715737 3.929185 4.539233 5.924115 4.151434 2.721996 2.163349 3.429017 1.094898 3.443870 3.921656 2.181223 4.973197 8.410698 5.013752 7.217942 8.867191 8.009854 7.802081 8.725392 7.020769 6.591981 4.153979 3.326204 5.089674 8.380579 3.816222 4.334011 0.000000 11.042824 2.559920 5.868479 9.424790 8.771695 7.416725 9.699614 8.905091 9.644675 7.078628 8.241484 9.466018 8.358034 4.689739 3.463920 2.186507 3.920696 2.167270 1.093995 3.443177 4.023287 10.461061 6.761210 7.905025 9.649144 8.983637 10.239903 10.312362 8.747181 10.374969 8.001075 7.918756 9.441027 11.641965 4.771343 2.518034 5.015469 0.000000 10.561511 2.786730 4.985534 9.817062 8.701388 7.341764 9.160572 9.979847 9.899652 6.378939 7.031821 8.425582 6.509159 4.689885 3.449437 3.922131 2.167000 2.195273 3.458925 1.094272 2.585272 10.763024 7.154303 9.197411 10.931481 10.145232 10.045066 10.838905 9.076821 9.064504 6.353776 5.642092 7.372263 10.888098 5.615220 5.019401 2.508329 4.351306 0.000000 12.728696 2.133608 7.091478 11.904246 10.826332 9.441105 11.318294 11.886774 12.055504 8.505340 9.162619 10.570910 8.556062 6.586313 5.196640 5.120747 4.219873 2.776811 4.094725 2.876059 1.107113 12.867498 9.180673 11.041078 12.814790 11.968879 12.289980 12.951424 11.202427 11.186877 8.206648 7.767774 9.398273 13.054490 7.347177 6.122874 4.765695 4.519344 2.380574 0.000000 12.684159 2.133899 7.109724 11.633446 10.676201 9.290741 11.286600 11.669130 11.554334 8.503401 9.292453 10.666238 8.863757 6.595506 5.203925 5.127580 4.225040 2.780676 4.099864 2.879632 1.107113 12.646321 8.913211 10.770200 12.526260 11.916113 11.758723 12.395246 10.616886 11.359993 8.722122 7.978504 9.731101 13.082392 7.355285 6.130534 4.769685 4.523743 2.379960 1.809960 0.000000 13.915769 2.048737 8.269608 12.785576 11.856444 10.448881 12.505348 12.648445 12.818980 9.684159 10.505166 11.895184 10.060231 7.586525 6.125636 5.711905 5.363095 3.327983 4.430144 3.963411 1.099659 13.806888 10.024361 11.711462 13.490647 12.802821 13.125648 13.626899 11.880830 12.598550 9.756571 9.267823 10.957256 14.329570 8.211685 6.594943 6.068982 4.484823 3.679213 1.804845 1.804793 0.000000 0.6700565 0.1088675 0.0973392 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= 239 239 240 241 241 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14196 NPrTT= 72135 LenC2= 11553 LenP2D= 36092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.111767338983 -902.254059252605 -0.142291913622 -902.466926508457 -0.212867255852 -902.469847479858 -0.002920971402 -902.490809391543 -0.020961911685 -902.493218272193 -0.002408880649 -902.493417390753 -0.000199118560 -902.493430965825 -0.000013575072 -902.493433216094 -0.000002250269 -902.493558694492 -0.000125478399 -902.493564875739 -0.000006181247 -902.493563610835 0.000001264904 -902.493565100005 -0.000001489170 -902.493565108888 -0.000000008883 -902.493565109326 -0.000000000437 -902.493565109411 -0.000000000085 -902.493565109439 -0.000000000027 -902.493565109 17 8.988021516380e+02 -5.161122567264e+03 1.830312448368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. 5.01665519e-01 5.65940983e-01 -2.43459888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 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 -0.027317840 0.003144981 0.000345743 0.009905562 -0.003419578 0.003371970 -0.016526917 0.009511190 0.000239194 -0.013332753 0.002904721 0.000193809 -0.004936706 0.002350864 0.000683224 0.002910855 -0.003291334 0.001973039 0.004461739 -0.003910434 0.001058133 -0.002622977 -0.000716800 0.004364323 -0.002429767 -0.001341315 -0.004484018 0.014574342 -0.001263478 -0.004360009 -0.002769875 0.002830627 -0.002905344 0.004898914 -0.004957378 0.000276850 0.012369076 0.006330384 -0.003485949 0.019392508 -0.003835863 -0.002769850 -0.016209775 -0.002874508 0.004605485 -0.003061379 -0.004031162 0.005158806 -0.002607632 0.006842257 -0.009767158 0.003216732 -0.008244042 0.013162833 -0.001103128 0.000445843 -0.000027873 -0.001708390 0.003091059 -0.004155922 0.008334815 -0.006203058 0.008401567 0.012023007 -0.002555743 -0.000172742 0.002827892 -0.002809780 -0.000777999 0.007533758 -0.002409587 -0.000709091 -0.004565501 -0.005829425 0.000128790 -0.000758255 0.003736546 0.004663102 -0.001179312 0.002838351 -0.004910031 -0.004643100 -0.005905965 0.001071935 0.007270028 -0.002286680 0.000627639 -0.003260456 0.007692009 -0.000495092 0.002845052 0.001804833 0.003130171 0.001477076 -0.001427098 0.000494612 -0.005304220 0.003221315 -0.000215666 0.000012494 0.000339829 -0.000067551 -0.006181304 0.000465413 0.003446747 -0.002954725 -0.001554067 0.002953321 -0.002299157 -0.000688306 0.001461365 0.003555035 -0.001409513 0.001698316 0.003319339 0.002451808 -0.005009036 0.000935577 0.008188189 -0.003760971 -0.000152831 -0.000538812 -0.009044523 0.004062202 0.003313704 -0.006392148 0.027317840 0.005917207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.503117309923 -902.503231472396 -0.000114162473 -902.503231533122 -0.000000060726 -902.503304932855 -0.000073399734 -902.503309682467 -0.000004749611 -902.503308556525 0.000001125942 -902.503309849277 -0.000001292752 -902.503309884220 -0.000000034943 -902.503309884700 -0.000000000480 -902.503309884844 -0.000000000145 -902.503309884876 -0.000000000032 -902.503309885 11 8.979247635348e+02 -5.129261838834e+03 1.814845636297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799287 -18.789388 -13.989982 -9.970890 -9.959530 -9.955743 -9.936176 -9.924553 -9.912196 -9.911218 -9.911163 -9.910673 -9.907941 -9.906713 -9.903768 -9.900918 -9.897096 -9.897008 -9.881012 -9.875988 -9.874292 -0.974609 -0.965311 -0.846759 -0.781360 -0.767572 -0.723836 -0.699656 -0.683610 -0.676262 -0.663562 -0.638745 -0.613239 -0.604560 -0.585185 -0.560723 -0.547133 -0.534119 -0.511601 -0.497216 -0.483308 -0.470960 -0.452274 -0.442233 -0.420161 -0.417868 -0.411569 -0.401226 -0.383377 -0.381699 -0.379329 -0.376589 -0.371344 -0.368327 -0.356931 -0.351598 -0.346405 -0.343698 -0.336342 -0.333629 -0.327488 -0.319911 -0.314684 -0.311340 -0.305785 -0.290561 -0.284458 -0.283136 -0.278884 -0.272007 -0.254682 -0.232114 -0.216170 -0.208338 -0.195299 -0.168723 -0.079987 -0.040376 -0.029629 -0.010174 0.020410 0.033844 0.039086 0.086945 0.087735 0.094776 0.098638 0.105547 0.110728 0.113529 0.115699 0.128171 0.133428 0.139159 0.145312 0.152616 0.155760 0.158678 0.161323 0.164048 0.164422 0.174086 0.180052 0.182361 0.185329 0.193557 0.194291 0.195787 0.197444 0.202155 0.209222 0.219348 0.223596 0.226714 0.230874 0.238039 0.247603 0.252533 0.254277 0.265406 0.269869 0.282292 0.286002 0.287610 0.294414 0.298786 0.300626 0.308040 0.316216 0.317343 0.327365 0.331211 0.339784 0.342939 0.353519 0.357169 0.362382 0.370538 0.372946 0.376595 0.380767 0.382670 0.389044 0.394900 0.399595 0.402762 0.405345 0.415853 0.420289 0.425102 0.429822 0.433368 0.446312 0.448154 0.451580 0.456857 0.461641 0.473194 0.479758 0.490203 0.502866 0.510639 0.521030 0.534105 0.544916 0.561607 0.569005 0.580411 0.587646 0.597274 0.618600 0.627483 0.643451 0.649481 0.658970 0.670610 0.688736 0.714561 0.721514 0.722995 0.735246 0.745334 0.771807 0.780056 0.783744 0.820723 0.844710 0.854849 0.878624 0.888356 0.899025 0.917074 0.933271 0.943864 0.955166 0.965926 0.970906 0.993607 1.001924 1.004644 1.018518 1.040878 1.043851 1.055633 1.073707 1.083785 1.091082 1.098342 1.100970 1.114800 1.121877 1.128317 1.140030 1.153965 1.160446 1.174981 1.180108 1.203909 1.212540 1.254690 1.277093 1.290644 1.320202 1.326233 1.371580 1.393115 1.454045 1.467512 1.536932 1.738692 1.773755 22.289998 22.345353 22.506892 22.514129 22.553731 22.572103 22.577873 22.590816 22.633576 22.634687 22.647152 22.679379 22.692758 22.717005 22.720204 22.733321 22.779995 22.818698 31.576880 41.524776 41.549916 29.116455 29.116992 22.045430 15.957174 15.955771 15.958296 15.954369 15.954513 15.954802 15.954059 15.954448 15.955075 15.954306 15.954380 15.954198 15.953566 15.953018 15.958773 15.955910 15.957196 15.957209 2.543423 2.577424 1.890461 1.535660 1.597580 1.448438 1.682794 1.603983 1.476593 1.734686 1.703620 1.505927 1.351978 1.672868 1.453134 1.546155 1.617883 1.463007 1.472301 1.477185 1.578399 1.291064 1.364780 1.472781 1.166565 1.359459 1.222692 1.260872 1.136251 1.206006 1.119577 1.089233 1.356122 1.047669 1.495901 1.067964 1.468984 1.449823 1.263921 1.140551 1.316998 1.538080 1.505273 1.600421 1.287164 1.369509 1.980875 1.510474 1.347733 1.603171 1.138517 1.586364 1.353487 1.759092 1.675572 1.638908 1.391293 1.429301 1.704227 1.753256 1.473329 1.909916 1.202506 1.226619 1.365987 1.382406 1.705341 1.476698 1.209011 1.325761 1.136651 1.079515 1.210966 1.424142 1.377067 1.262711 1.151728 1.332923 1.214097 1.298531 1.387994 1.219467 1.103638 1.696828 1.134132 1.475175 1.269253 1.448599 1.094268 1.442587 1.282601 1.408217 1.121651 1.330423 1.224159 1.617396 1.492820 1.216950 1.485600 1.518841 1.358458 1.353805 1.848291 1.412099 1.565541 1.365784 1.563893 1.560322 1.650559 2.152415 1.435766 1.380751 1.146250 1.573757 1.380528 1.766588 1.877576 1.711106 1.484263 2.032295 1.922974 1.749998 2.138283 2.024027 1.761910 1.902110 2.256271 1.675007 1.939320 2.166544 2.253224 2.082375 2.135777 1.958210 2.319903 2.038048 2.159848 2.413725 1.757331 1.638391 1.780430 1.997142 1.862327 2.260362 1.982934 2.261187 2.101541 2.296291 2.447104 2.543980 2.919984 3.050271 2.450766 1.889081 2.887368 2.095724 2.389377 2.262969 2.245472 2.454211 2.505244 2.426578 2.575448 2.404763 2.496855 2.614929 2.799607 2.879858 2.848485 2.913763 2.914101 2.772374 2.818452 2.947058 2.779069 2.981854 2.800792 2.890360 2.864054 2.754653 2.498154 3.000022 2.738346 2.784709 2.784269 2.864340 2.761858 2.769271 2.757134 2.781040 2.678928 2.579950 2.947194 2.807819 2.751746 2.716255 2.820217 2.772259 2.683905 2.686206 2.714635 2.666776 2.793696 2.805198 2.878110 2.969629 2.962480 4.011600 5.054776 5.378125 57.409700 57.410054 57.392583 57.409826 57.413299 57.407447 57.407697 57.400453 57.401597 57.403528 57.393488 57.392178 57.386862 57.393125 57.398707 57.398756 57.381362 57.386427 80.067631 105.845340 105.841772 8.979247635348D+02 PT5994.600S 2017-12-15T09:04:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O 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 -0.436595 -0.253044 -0.082628 -0.232218 0.467564 -0.547958 0.100194 -0.711744 -0.710634 0.060921 0.412858 -0.633328 -0.830562 -0.401961 0.444965 -0.359093 -0.380726 0.329975 -0.377182 -0.362687 -0.540761 0.256212 0.253916 0.207742 0.215869 0.230668 0.231142 0.215073 0.210601 0.232620 0.235870 0.251967 0.214980 0.356208 0.227488 0.232973 0.270665 0.257692 0.247381 0.225175 0.225219 0.245181 0.00000 -9.95574 -9.93618 -9.92455 -9.91220 -9.91122 -9.91116 -9.91067 -9.90794 -9.90671 -9.90377 -9.90092 -9.89710 -9.89701 -9.88101 -9.87599 -9.87429 -0.97461 -0.96531 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13230 0.85945 0.94724 0.89907 1.03185 1.11112 1.31100 0.30169 0.31983 0.52696 1.13233 0.85936 0.94608 0.90048 1.00436 1.22542 1.19847 0.20961 0.40811 0.37618 1.15966 0.83039 0.87412 0.75674 0.96881 0.99810 0.97612 0.03868 0.19248 0.27444 1.17430 0.81410 0.71990 0.61214 0.92091 0.85348 0.85173 0.20143 0.05904 0.02585 1.17436 0.81389 0.74978 0.42625 0.91210 0.89343 0.78922 -0.21674 -0.22215 0.21692 1.17433 0.81389 0.74655 0.56477 0.92197 0.92707 0.77796 0.12211 0.22527 0.26121 1.17444 0.81384 0.76853 0.38408 0.74587 0.96044 0.82244 0.02784 0.01827 0.20146 1.17428 0.81432 0.72624 0.69349 0.91157 0.90208 0.88396 0.20745 0.21480 0.17380 1.17428 0.81432 0.72707 0.68924 0.91826 0.89546 0.88135 0.22124 0.20436 0.16725 1.17433 0.81392 0.75635 0.41244 0.83975 0.92772 0.82499 0.02546 -0.03326 0.20661 1.17441 0.81388 0.75599 0.42156 0.91026 0.90128 0.75966 -0.17518 -0.13427 0.18181 1.17430 0.81404 0.74097 0.55441 0.91849 0.90393 0.82119 0.18085 0.19346 0.29307 1.17419 0.81430 0.72430 0.72172 0.92462 0.88101 0.92683 0.21553 0.18753 0.24160 1.17443 0.81400 0.76802 0.54174 0.91789 0.81813 0.84007 0.04683 0.22064 0.25323 1.17434 0.81395 0.75355 0.43429 0.90433 0.85295 0.85690 -0.12563 -0.04696 -0.07088 1.17440 0.81403 0.75323 0.55177 0.92256 0.83751 0.84577 0.08841 0.17848 0.19151 1.17440 0.81395 0.75243 0.58596 0.91887 0.84049 0.84374 0.08881 0.19495 0.17649 1.17449 0.81402 0.77893 0.31652 0.75932 0.87621 0.88464 -0.02954 0.06296 0.04000 1.17434 0.81410 0.74796 0.55282 0.92209 0.85524 0.85316 0.06654 0.19921 0.17754 1.17432 0.81410 0.74595 0.52968 0.92198 0.85271 0.86291 0.04159 0.19191 0.20573 1.17435 0.81432 0.74857 0.68798 0.88669 0.89421 0.85418 0.18361 0.15819 0.13578 0.51481 0.22895 0.51586 0.24318 0.51254 0.28509 0.51112 0.27632 0.51085 0.26195 0.51105 0.25963 0.51129 0.27898 0.51151 0.27812 0.51433 0.26507 0.50728 0.25715 0.50550 0.24433 0.51260 0.27831 0.48491 0.15945 0.51464 0.26910 0.51515 0.25538 0.51096 0.22031 0.51150 0.23690 0.51546 0.24411 0.51155 0.26469 0.51155 0.26460 0.51285 0.24062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O 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 -0.440513 -0.260398 -0.069538 -0.232887 0.462934 -0.535134 0.082802 -0.701997 -0.692819 0.051672 0.390608 -0.594694 -0.811633 -0.394989 0.453162 -0.357661 -0.390081 0.322456 -0.362986 -0.340867 -0.537892 0.256247 0.240959 0.202366 0.212557 0.227202 0.229327 0.209731 0.210371 0.220604 0.235570 0.250174 0.209091 0.355631 0.216253 0.229467 0.268735 0.251598 0.240437 0.223765 0.223842 0.246527 0.00000 5.21691188e-01 6.09824352e-01 -2.81713923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3260 1.5500 -0.7160 2.1618 -101.6037 -116.0012 -125.2436 -2.6443 -8.1434 -5.9191 12.6791 -1.7184 -10.9608 -2.6443 -8.1434 -5.9191 152.5905 46.7356 13.1472 -39.4658 105.6399 -78.5895 27.9968 4.4782 5.3368 -5.3394 -10224.4360 -1842.6760 -558.2044 20.3655 -355.2174 -13.4119 165.3401 87.4919 188.6860 -2082.1239 -2017.9422 -407.1631 -28.8416 68.8429 15.0965 0 -902.5033099 7.633E-9 7.495E-6 9.4266283,-1.2775576,-8.1490707,-1.9659872,-6.0543863,-4.4007241 C01 [X(C18H21N1O2)] 0.5216912 0.6098244 -0.2817139 @ 0.000023373 0.000000194 -0.000000149 -0.000002958 -0.000000263 -0.000005633 -0.000011150 -0.000010048 0.000022716 -0.000001904 0.000000396 0.000001774 0.000022103 -0.000014261 0.000003357 -0.000015784 0.000006774 0.000003617 -0.000037359 0.000020633 -0.000004954 -0.000006102 0.000003756 -0.000004057 -0.000007197 0.000009659 0.000002956 0.000027788 0.000003858 -0.000018889 0.000010746 -0.000003307 -0.000000873 -0.000003004 -0.000002700 0.000010231 -0.000002889 0.000000834 -0.000004088 -0.000010587 0.000013219 -0.000017463 0.000002000 0.000002693 -0.000002950 0.000000960 -0.000002440 -0.000000797 -0.000004182 -0.000003198 -0.000001360 0.000011002 -0.000004237 0.000001006 -0.000001733 -0.000001957 -0.000000692 -0.000001997 -0.000000808 -0.000001897 -0.000002478 -0.000004388 0.000003898 0.000000465 -0.000000558 -0.000000096 -0.000004395 -0.000001547 0.000002170 0.000003916 -0.000002614 -0.000001407 -0.000000844 -0.000001595 0.000000271 0.000001019 -0.000000477 0.000001269 -0.000001428 0.000002417 -0.000001205 -0.000002373 -0.000001152 -0.000001595 0.000006541 -0.000003262 -0.000000378 0.000000605 0.000002899 0.000002746 -0.000001304 0.000004394 0.000007018 0.000003740 -0.000002236 0.000007339 -0.000000048 0.000001269 -0.000000110 0.000000823 -0.000002891 0.000002857 0.000003993 -0.000005059 0.000002583 -0.000000119 -0.000002314 0.000000539 0.000000177 0.000001666 -0.000000163 0.000000352 -0.000002479 -0.000000439 0.000000313 0.000001603 -0.000000464 0.000000345 0.000000841 -0.000000538 -0.000000133 -0.000001010 -0.000004002 -0.000000293 -0.000002303 -0.000002148 262.19809999999984 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000232782 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30795.inp" -scrdir="/scratch/" chk=000232782-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 000232782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000036 0.066529 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.843096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.9880775767 252 588 252 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.140003 0.000000 5.657106 6.538416 0.000000 2.859983 10.884290 5.070839 0.000000 2.419322 10.007619 3.797310 1.530504 0.000000 3.693441 8.597306 2.499861 2.572285 1.410641 0.000000 1.413269 10.735842 4.244009 2.570435 1.420064 2.412032 0.000000 4.080109 10.665116 5.422314 1.550279 2.557592 3.104775 3.722849 0.000000 3.794070 10.986974 5.520885 1.553670 2.536737 3.224450 3.538333 2.555371 0.000000 4.239061 7.930417 1.419018 3.896338 2.489489 1.424258 2.825954 4.464690 4.514890 0.000000 3.760596 8.871019 2.437855 4.419801 2.890115 2.464293 2.464912 5.236027 5.147098 1.431859 0.000000 2.466622 10.231132 3.720490 3.877219 2.472404 2.794935 1.415675 4.908029 4.726031 2.438895 1.410365 0.000000 5.015487 8.609692 2.859153 5.934326 4.404695 3.858065 3.856572 6.709396 6.609966 2.559096 1.514587 2.549170 0.000000 6.477083 5.707647 1.312862 5.392576 4.359623 2.967914 5.089471 5.388193 5.833996 2.389415 3.606746 4.789692 4.066205 0.000000 7.920991 4.240107 2.439425 6.776873 5.800199 4.395266 6.523758 6.694560 7.081280 3.754382 4.846621 6.127828 4.983994 1.468580 0.000000 8.885580 3.678881 3.715640 7.423678 6.650797 5.277338 7.528448 7.061211 7.726567 4.893180 6.077491 7.284306 6.306854 2.504976 1.425219 0.000000 8.569213 3.756724 2.923011 7.721654 6.617338 5.236959 7.157964 7.843754 7.922208 4.338772 5.172339 6.545930 4.950228 2.524603 1.421730 2.445107 0.000000 10.740535 1.400502 5.147090 9.525654 8.617273 7.207159 9.336595 9.350244 9.673973 6.533530 7.498301 8.847538 7.310923 4.311090 2.842653 2.440093 2.443178 0.000000 10.246726 2.381816 4.900063 8.790463 8.020946 6.633827 8.875087 8.421181 9.010384 6.174298 7.292042 8.558387 7.347877 3.799322 2.463673 1.403556 2.827000 1.418777 0.000000 9.974915 2.498024 4.328763 9.048507 7.996270 6.604729 8.564041 9.094856 9.183217 5.744886 6.554303 7.937957 6.216523 3.815187 2.464050 2.827901 1.406807 1.421775 2.462037 0.000000 12.862567 1.466155 7.215441 11.810057 10.838653 9.435762 11.451965 11.737184 11.858804 8.631679 9.427678 10.819527 8.976691 6.592878 5.147936 4.892750 4.297497 2.454108 3.727035 2.891628 0.000000 2.316945 11.911705 5.910911 1.104651 2.137120 3.439570 2.606344 2.163344 2.162198 4.624962 4.863626 4.019665 6.350356 6.336274 7.756463 8.439473 8.668085 10.541173 9.819366 10.021155 12.817597 0.000000 4.575190 8.120574 2.733277 2.764551 2.161207 1.096818 3.407378 2.900008 3.148382 2.174054 3.450585 3.890939 4.729918 2.741452 4.046529 4.714928 5.047851 6.763201 6.063766 6.331046 9.057111 3.807381 0.000000 4.846261 9.719693 4.934414 2.211077 2.867267 2.892821 4.211596 1.106338 2.825450 4.225470 5.252199 5.216926 6.663066 4.688842 5.885706 6.135010 7.090795 8.436839 7.462819 8.274746 10.830816 3.098958 2.320015 0.000000 4.698311 11.501002 6.480009 2.193372 3.510958 4.152637 4.592611 1.105922 2.794724 5.539288 6.290794 5.868829 7.779075 6.394719 7.645586 7.914648 8.817625 10.220094 9.239016 10.031652 12.608772 2.492270 3.867673 1.784046 0.000000 4.053446 10.799034 5.509498 2.205329 2.802955 3.348443 3.727335 1.104906 3.524618 4.532169 5.175602 4.814513 6.584571 5.462908 6.796196 7.138490 7.981872 9.478512 8.516275 9.242362 11.893706 2.525500 3.323958 1.788416 1.791445 0.000000 3.537511 11.372956 5.705326 2.206316 2.782459 3.560734 3.411957 3.522083 1.104679 4.643135 5.042331 4.504933 6.433338 6.228707 7.470080 8.266491 8.147769 10.053943 9.525892 9.425759 12.134122 2.506838 3.716472 3.852914 3.798649 4.380512 0.000000 4.473980 11.776849 6.552428 2.200352 3.499555 4.236385 4.457073 2.783031 1.106232 5.575161 6.219835 5.727752 7.696128 6.760179 7.968491 8.493190 8.869780 10.495168 9.756903 10.091992 12.699262 2.510628 4.041879 3.139548 2.565245 3.802473 1.791656 0.000000 4.573141 10.064858 5.010093 2.206502 2.818162 2.991844 4.009783 2.838531 1.106321 4.241591 5.118284 4.999990 6.515711 5.184806 6.312205 6.899478 7.150362 8.785665 8.128847 8.347628 10.943927 3.093501 2.610148 2.660004 3.189547 3.853214 1.787615 1.790167 0.000000 2.707250 11.011260 4.601273 4.749342 3.461525 3.894045 2.180177 5.829996 5.588368 3.435339 2.166825 1.099166 2.746939 5.731581 7.007415 8.207767 7.302152 9.647827 9.442791 8.664472 11.514486 4.696096 4.989976 6.234186 6.737874 5.666859 5.242582 6.544110 5.960687 0.000000 5.608661 8.296239 3.012170 6.426409 4.913327 4.272309 4.448447 6.990409 7.255432 2.955842 2.175703 3.207981 1.106362 3.994262 4.805710 6.030470 4.820790 7.027720 7.030880 6.020119 8.701338 6.857811 5.065064 6.898956 8.084819 6.721260 7.209743 8.318084 7.136142 3.394810 0.000000 5.765503 7.918236 2.643432 6.398168 4.900573 4.147491 4.546280 7.183885 6.861275 2.782182 2.162087 3.344850 1.104040 3.862861 4.545355 5.941364 4.253749 6.659380 6.862143 5.458173 8.174280 6.931177 4.865130 7.004375 8.247284 7.185720 6.650615 7.965848 6.616005 3.630671 1.767702 0.000000 5.005259 9.593961 3.934328 6.416208 4.916082 4.633663 4.076033 7.330068 7.092686 3.472290 2.175239 2.665716 1.103984 5.162499 6.073512 7.405481 5.957675 8.325162 8.423101 7.176507 9.873448 6.672299 5.593299 7.415416 8.363090 7.183612 6.782931 8.162261 7.127616 2.407685 1.789395 1.801983 0.000000 0.989012 12.611530 6.077292 3.844964 3.254461 4.396816 1.986805 5.039603 4.720680 4.685792 3.914597 2.509837 4.946986 7.008890 8.426391 9.466733 8.967152 11.215811 10.804807 10.369948 13.260584 3.280522 5.363363 5.793795 5.662020 4.927377 4.345187 5.403355 5.479587 2.322623 5.548713 5.761663 4.724278 0.000000 6.292829 6.238045 2.122683 4.882003 4.062787 2.758015 4.982453 4.603595 5.440184 2.667674 3.980176 4.947697 4.706945 1.111915 2.191152 2.668642 3.487305 4.884529 4.070214 4.654635 7.282336 5.843876 2.306356 3.838022 5.573869 4.625583 6.010460 6.268195 4.821127 5.954079 4.591032 4.705297 5.774009 6.924432 0.000000 8.677457 4.546298 4.025273 7.003148 6.395478 5.103395 7.384190 6.436484 7.379994 4.973898 6.237820 7.315284 6.672679 2.715025 2.184444 1.097273 3.440730 3.433032 2.165198 3.925173 5.855569 8.013346 4.429287 5.476339 7.226195 6.472962 8.043634 8.057820 6.584600 8.287952 6.381323 6.461209 7.774721 9.326473 2.405780 0.000000 8.068352 4.669312 2.590001 7.528776 6.307991 5.002854 6.673151 7.858745 7.715738 3.929185 4.539233 5.924115 4.151434 2.721996 2.163350 3.429018 1.094898 3.443870 3.921656 2.181223 4.973197 8.410699 5.013752 7.217942 8.867192 8.009854 7.802081 8.725392 7.020769 6.591981 4.153979 3.326204 5.089674 8.380579 3.816222 4.334011 0.000000 11.042825 2.559920 5.868479 9.424791 8.771694 7.416725 9.699614 8.905092 9.644675 7.078628 8.241484 9.466018 8.358034 4.689739 3.463919 2.186507 3.920696 2.167270 1.093995 3.443177 4.023287 10.461062 6.761210 7.905025 9.649144 8.983637 10.239903 10.312362 8.747182 10.374969 8.001074 7.918756 9.441027 11.641965 4.771343 2.518034 5.015469 0.000000 10.561512 2.786730 4.985535 9.817063 8.701388 7.341765 9.160572 9.979848 9.899653 6.378939 7.031821 8.425582 6.509160 4.689885 3.449437 3.922131 2.167001 2.195273 3.458926 1.094273 2.585272 10.763025 7.154304 9.197411 10.931482 10.145233 10.045067 10.838905 9.076822 9.064505 6.353777 5.642093 7.372263 10.888098 5.615221 5.019402 2.508330 4.351306 0.000000 12.728696 2.133608 7.091478 11.904246 10.826331 9.441105 11.318294 11.886774 12.055505 8.505339 9.162619 10.570910 8.556062 6.586313 5.196639 5.120747 4.219874 2.776811 4.094725 2.876059 1.107113 12.867499 9.180673 11.041078 12.814790 11.968879 12.289981 12.951423 11.202427 11.186876 8.206648 7.767774 9.398273 13.054490 7.347176 6.122874 4.765695 4.519344 2.380573 0.000000 12.684160 2.133899 7.109724 11.633446 10.676201 9.290741 11.286600 11.669130 11.554334 8.503401 9.292453 10.666238 8.863757 6.595505 5.203925 5.127580 4.225041 2.780676 4.099863 2.879632 1.107113 12.646322 8.913211 10.770200 12.526260 11.916113 11.758724 12.395246 10.616886 11.359993 8.722122 7.978504 9.731101 13.082392 7.355285 6.130534 4.769685 4.523743 2.379960 1.809961 0.000000 13.915769 2.048737 8.269608 12.785576 11.856443 10.448881 12.505348 12.648445 12.818980 9.684159 10.505166 11.895184 10.060230 7.586525 6.125636 5.711905 5.363095 3.327983 4.430143 3.963411 1.099658 13.806888 10.024361 11.711462 13.490647 12.802820 13.125648 13.626898 11.880830 12.598550 9.756571 9.267823 10.957256 14.329570 8.211684 6.594943 6.068981 4.484822 3.679212 1.804846 1.804792 0.000000 C18H21NO2 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 0 262.19809999999984 AuxInfo=1/0/N:8,9,13,21,16,17,19,20,12,6,14,4,11,15,18,5,10,7,3,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:42OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;s3;s14;s15;s15;s2;s16s18;s17s18;s2;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s1;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6700565 0.1088675 0.0973392 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= 14196 NPrTT= 72135 LenC2= 11553 LenP2D= 36092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.143739097104 -902.277427111968 -0.133688014864 -902.470937227388 -0.193510115419 -902.475232298211 -0.004295070823 -902.500228765898 -0.024996467688 -902.502874152415 -0.002645386517 -902.503080366141 -0.000206213726 -902.503097859584 -0.000017493443 -902.503101193813 -0.000003334229 -902.503255805565 -0.000154611752 -902.503261022122 -0.000005216557 -902.503259551766 0.000001470356 -902.503261253093 -0.000001701327 -902.503261294722 -0.000000041628 -902.503261295251 -0.000000000529 -902.503261295344 -0.000000000093 -902.503261295368 -0.000000000024 -902.503261295 17 8.979250572037e+02 -5.129262313404e+03 1.814845917328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.46D+03 3.10D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.80D+02 3.80D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.20D+00 1.00D-01. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.45D-04 2.04D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.22D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.95D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.19D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.716 18.417 213.650 -4.186 13.428 124.345 796.398 73.437 410.747 -2.566 45.768 204.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4418.300S 2017-12-15T09:22:58.000+01:00 -18.79928 -18.78938 -13.98998 -9.97089 -9.95953 -9.95574 -9.93618 -9.92455 -9.91218 -9.91121 -9.91116 -9.91067 -9.90793 -9.90670 -9.90376 -9.90091 -9.89709 -9.89701 -9.88101 -9.87599 -9.87429 -0.97460 -0.96531 -0.84676 -0.78135 -0.76757 -0.72383 -0.69965 -0.68361 -0.67626 -0.66356 -0.63874 -0.61324 -0.60456 -0.58518 -0.56072 -0.54713 -0.53412 -0.51159 -0.49722 -0.48330 -0.47096 -0.45227 -0.44223 -0.42016 -0.41786 -0.41157 -0.40122 -0.38338 -0.38170 -0.37933 -0.37659 -0.37134 -0.36832 -0.35693 -0.35160 -0.34640 -0.34370 -0.33634 -0.33363 -0.32749 -0.31991 -0.31468 -0.31134 -0.30578 -0.29056 -0.28446 -0.28313 -0.27888 -0.27201 -0.25468 -0.23212 -0.21617 -0.20834 -0.19530 -0.16872 -0.07999 -0.04037 -0.02963 -0.01017 0.02041 0.03385 0.03909 0.08694 0.08775 0.09478 0.09866 0.10555 0.11073 0.11353 0.11570 0.12817 0.13343 0.13916 0.14532 0.15262 0.15577 0.15869 0.16133 0.16405 0.16443 0.17409 0.18006 0.18238 0.18533 0.19358 0.19430 0.19580 0.19745 0.20216 0.20923 0.21936 0.22361 0.22671 0.23088 0.23806 0.24761 0.25254 0.25428 0.26542 0.26989 0.28232 0.28604 0.28762 0.29442 0.29880 0.30064 0.30805 0.31623 0.31736 0.32739 0.33124 0.33981 0.34295 0.35352 0.35719 0.36239 0.37053 0.37294 0.37659 0.38082 0.38267 0.38905 0.39489 0.39964 0.40277 0.40535 0.41585 0.42026 0.42510 0.42982 0.43341 0.44631 0.44817 0.45158 0.45686 0.46163 0.47319 0.47976 0.49018 0.50285 0.51062 0.52104 0.53409 0.54491 0.56160 0.56900 0.58043 0.58764 0.59727 0.61860 0.62748 0.64345 0.64947 0.65893 0.67060 0.68872 0.71455 0.72150 0.72298 0.73524 0.74534 0.77181 0.78005 0.78374 0.82071 0.84471 0.85484 0.87862 0.88835 0.89903 0.91708 0.93328 0.94387 0.95519 0.96593 0.97090 0.99362 1.00192 1.00463 1.01854 1.04088 1.04386 1.05566 1.07372 1.08379 1.09110 1.09836 1.10097 1.11480 1.12190 1.12832 1.14003 1.15397 1.16046 1.17500 1.18011 1.20392 1.21254 1.25470 1.27710 1.29065 1.32022 1.32623 1.37160 1.39311 1.45407 1.46751 1.53690 1.73869 1.77375 22.29000 22.34536 22.50689 22.51413 22.55373 22.57211 22.57788 22.59082 22.63358 22.63469 22.64716 22.67938 22.69276 22.71701 22.72021 22.73333 22.78000 22.81870 31.57688 41.52478 41.54992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O 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 -0.440520 -0.260342 -0.069547 -0.232778 0.462995 -0.535148 0.082916 -0.702075 -0.692829 0.051614 0.390667 -0.594705 -0.811654 -0.395007 0.453305 -0.357712 -0.390189 0.322194 -0.363033 -0.340712 -0.537943 0.256228 0.240913 0.202364 0.212561 0.227208 0.229323 0.209713 0.210366 0.220603 0.235566 0.250179 0.209087 0.355629 0.216251 0.229481 0.268753 0.251608 0.240474 0.223786 0.223867 0.246541 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 C C C C C C C C C C C C C C C C C C -0.084891 -0.260342 -0.069547 0.023450 0.462995 -0.294235 0.082916 -0.059941 -0.043426 0.051614 0.390667 -0.374101 -0.116822 -0.178756 0.453305 -0.128231 -0.121436 0.322194 -0.111424 -0.100239 0.156251 0.00000 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