Gaussian 09 GINC-KIMIK2019 CBGUSER 000023773 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25403.inp" -scrdir="/scratch/" chk=000023773.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023773 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 18 19 2 6 7 8 4 13 14 16 19 9 10 20 21 22 23 24 25 11 26 12 27 13 28 13 29 15 17 16 30 18 19 31 32 33 34 35 1.3979 1.4541 1.5248 1.5248 1.2535 1.3984 1.4055 1.352 1.352 1.395 1.395 1.0938 1.0924 1.0941 1.094 1.0924 1.0939 1.3948 1.0859 1.3949 1.0862 1.3948 1.0871 1.3949 1.087 1.3869 1.3869 1.3856 1.0852 1.4924 1.3856 1.0846 1.0946 1.0946 1.095 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 4 3 16 2 2 9 2 2 2 20 20 21 2 2 2 23 23 24 6 6 11 6 6 12 9 9 13 10 10 13 3 3 11 4 4 15 14 14 16 5 5 15 14 14 19 16 16 16 32 32 33 5 5 17 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 6 7 8 7 8 8 13 14 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 15 17 17 16 30 30 15 18 18 19 31 31 32 33 34 33 34 34 17 35 35 112.2921 105.4279 105.4215 112.6077 112.617 107.9462 110.0035 109.9848 116.3695 119.9949 120.0124 119.9927 107.2946 108.8886 107.6049 111.574 110.5633 110.7567 107.6409 108.7716 107.2668 110.8597 110.6068 111.5313 120.0055 122.4409 117.5536 119.998 121.5494 118.4525 120.0007 119.4909 120.5084 120.0021 119.4638 120.5341 119.9921 120.0068 120.0011 119.8936 119.8554 120.251 117.6457 121.122 121.2323 124.0427 116.5969 119.3604 117.6552 121.719 120.6258 110.3562 110.349 111.0602 109.0959 107.9518 107.9489 124.0359 115.1719 120.7922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 13 4 4 3 3 19 19 16 16 2 2 10 10 2 2 9 9 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 4 4 17 17 4 4 15 15 14 14 30 30 5 5 5 15 15 15 14 14 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 13 13 14 14 16 16 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 11 12 15 17 15 18 17 35 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 3 12 3 12 3 11 3 11 16 30 16 30 19 31 19 31 5 18 5 18 32 33 34 32 33 34 5 35 5 35 1.1639 -178.7934 119.9907 -59.9666 -117.6612 62.3815 67.4506 -171.6477 -51.5455 -55.3135 65.5882 -174.3095 179.7439 -59.3544 60.7479 52.126 172.3064 -66.9255 174.8914 -64.9282 55.8399 -60.1716 60.0089 -179.2231 179.9856 89.9919 -89.9607 -90.0701 90.0006 -0.0094 -179.979 0.0061 179.9946 -179.9601 0.11 -0.0028 -179.9327 179.9608 -0.1643 0.0035 179.8784 0.0033 179.9799 179.9366 -0.0868 -0.0048 -179.9958 -179.8835 0.1254 -179.9572 -0.0046 0.0665 -179.9809 179.9579 0.0053 -0.0511 179.9963 -179.9284 0.0028 0.0007 179.9319 179.9255 -0.0137 -0.0037 -179.9429 0.0062 179.975 -179.9249 0.0439 119.5967 -119.7543 -0.083 -60.3743 60.2747 179.9459 0.0002 -179.9876 179.94 -0.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8818 LenP2D= 28402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00296 0.00446 0.00746 0.00867 0.00920 0.01661 0.01706 0.02107 0.02141 0.02154 0.02156 0.02159 0.02173 0.02191 0.02219 0.02256 0.02273 0.02283 0.02297 0.02320 0.02400 0.02557 0.05273 0.05576 0.05647 0.06249 0.06283 0.07278 0.07427 0.07600 0.07851 0.09099 0.12131 0.15243 0.15901 0.15980 0.15994 0.15998 0.16000 0.16001 0.16003 0.16009 0.16019 0.16047 0.16068 0.16247 0.16774 0.17494 0.17643 0.18434 0.20603 0.21937 0.22745 0.22906 0.23412 0.24231 0.24603 0.24884 0.25136 0.26201 0.29721 0.30016 0.30566 0.31964 0.33448 0.34220 0.34264 0.34293 0.34346 0.34357 0.34382 0.34491 0.34557 0.34860 0.35149 0.35178 0.35234 0.35361 0.35413 0.35438 0.35605 0.37969 0.41230 0.42565 0.42932 0.44268 0.45103 0.45773 0.46455 0.46883 0.47438 0.47989 0.48324 0.49023 0.52941 0.53328 0.53906 0.86784 RFO step: Lambda=-1.23077350D-07. 1 2 0.00101688 0.00000057 0.00000031 0.00000002 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 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 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 2.69465 2.89710 2.89111 2.89104 2.47008 2.70907 2.71714 2.60199 2.58188 2.66157 2.66770 2.07658 2.08698 2.07783 2.07786 2.08699 2.07657 2.65656 2.07033 2.66300 2.06946 2.69113 2.06722 2.68460 2.06844 2.68140 2.67886 2.67501 2.06671 2.86305 2.66480 2.06662 2.08973 2.08985 2.08001 2.07063 1.95233 1.88897 1.88939 1.90311 1.90262 1.92758 1.99908 1.99242 2.06025 2.02504 2.12822 2.12993 1.86040 1.95943 1.85208 1.93556 1.91202 1.94073 1.85217 1.95907 1.86058 1.94096 1.91199 1.93545 2.08133 2.02511 2.17675 2.07007 2.12554 2.08758 2.09049 2.11949 2.07320 2.09912 2.11843 2.06563 2.18390 2.00385 2.09544 2.18941 2.01774 2.07604 2.07957 2.08754 2.11608 2.13023 2.03548 2.11747 2.06279 2.09194 2.12846 1.94138 1.94141 1.91069 1.87159 1.89906 1.89854 2.15749 2.01930 2.10639 0.00281 -3.13837 2.09148 -1.04970 -2.08606 1.05594 1.06201 -3.09856 -0.97507 -1.06547 1.05714 -3.10255 3.12745 -1.03313 1.09037 0.97335 3.09698 -1.06382 3.10080 -1.05876 1.06362 -1.09182 1.03180 -3.12900 3.13977 -0.00374 3.13814 -0.00768 3.13545 0.00004 -3.14141 0.00048 3.14133 -3.14150 -0.00054 -0.00032 3.14064 3.14144 -0.00057 0.00029 3.14146 0.00016 -3.14132 -3.14074 0.00096 -0.00010 3.14159 -3.14128 0.00040 -3.14127 0.00002 0.00022 3.14150 3.14126 -0.00005 -0.00042 3.14145 -3.14008 0.00103 -0.00007 3.14104 3.14071 -0.00093 0.00054 -3.14110 -0.00023 3.14121 -3.14133 0.00011 2.10459 -2.09344 0.00526 -1.03687 1.04830 -3.13619 -0.00077 -3.14159 3.14087 0.00006 -0.00012 0.00007 0.00004 0.00003 -0.00008 0.00002 -0.00007 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00002 0.00006 -0.00007 0.00007 -0.00011 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00005 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 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-0.00009 0.00022 0.00019 0.00006 0.00003 -0.00012 -0.00008 0.00003 0.00006 -0.00009 -0.00010 -0.00006 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00009 -0.00004 -0.00012 -0.00008 -0.00033 0.00027 0.00010 0.00011 -0.00012 0.00008 -0.00019 -0.00004 -0.00002 -0.00009 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00004 0.00000 -0.00006 -0.00003 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00025 0.00025 0.00010 -0.00033 -0.00012 -0.00015 0.00000 -0.00002 0.00001 0.00006 -0.00007 0.00001 0.00003 -0.00011 -0.00004 -0.00002 0.00004 0.00010 -0.00023 -0.00002 0.00002 0.00003 0.00009 0.00010 -0.00001 0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00009 -0.00006 -0.00004 0.00001 0.00003 0.00024 -0.00013 -0.00011 0.00000 -0.00008 0.00008 0.00005 0.00004 -0.00009 0.00013 0.00002 -0.00015 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00008 0.00000 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0.00011 -0.00037 -0.00012 -0.00021 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00010 -0.00006 -0.00002 0.00005 0.00010 -0.00020 0.00001 -0.00005 0.00002 0.00010 0.00011 0.00005 0.00015 -0.00019 0.00001 0.00003 -0.00004 -0.00005 -0.00002 0.00007 -0.00001 0.00011 -0.00010 0.00004 -0.00007 0.00003 0.00019 -0.00006 -0.00013 0.00002 -0.00012 0.00009 0.00002 0.00008 -0.00011 0.00012 0.00008 -0.00021 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00005 -0.00002 0.00007 -0.00100 -0.00099 -0.00070 -0.00069 -0.00124 -0.00124 -0.00075 -0.00082 -0.00079 -0.00107 -0.00114 -0.00111 -0.00056 -0.00063 -0.00060 0.00036 0.00025 0.00036 0.00072 0.00062 0.00072 0.00007 -0.00003 0.00007 0.00043 -0.00057 -0.00035 0.00185 0.00147 0.00008 0.00013 -0.00013 0.00032 0.00008 0.00033 0.00008 0.00033 0.00008 0.00023 0.00009 0.00024 -0.00012 -0.00009 -0.00040 -0.00036 -0.00021 -0.00006 -0.00035 -0.00021 0.00023 0.00000 0.00020 -0.00003 -0.00004 0.00016 -0.00018 0.00002 -0.00030 -0.00007 0.00009 0.00032 0.00022 0.00029 -0.00014 -0.00006 -0.00006 -0.00011 -0.00029 -0.00035 0.00005 0.00007 0.00003 0.00010 0.00012 0.00008 0.00016 -0.00031 0.00009 -0.00039 2.69425 2.89740 2.89124 2.89121 2.46989 2.70921 2.71683 2.60191 2.58189 2.66150 2.66770 2.07658 2.08700 2.07783 2.07784 2.08698 2.07658 2.65662 2.07034 2.66298 2.06947 2.69104 2.06719 2.68463 2.06844 2.68153 2.67886 2.67502 2.06672 2.86303 2.66476 2.06661 2.08973 2.08984 2.08001 2.07062 1.95263 1.88925 1.88950 1.90275 1.90249 1.92738 1.99909 1.99247 2.06027 2.02509 2.12820 2.12990 1.86042 1.95933 1.85202 1.93554 1.91207 1.94084 1.85197 1.95907 1.86054 1.94098 1.91210 1.93556 2.08138 2.02525 2.17656 2.07008 2.12556 2.08754 2.09044 2.11947 2.07327 2.09911 2.11855 2.06553 2.18394 2.00378 2.09546 2.18960 2.01768 2.07590 2.07959 2.08743 2.11617 2.13026 2.03557 2.11736 2.06291 2.09202 2.12825 1.94139 1.94139 1.91073 1.87161 1.89905 1.89850 2.15744 2.01928 2.10646 0.00181 -3.13936 2.09078 -1.05040 -2.08731 1.05470 1.06126 -3.09938 -0.97585 -1.06654 1.05600 -3.10366 3.12688 -1.03376 1.08976 0.97371 3.09723 -1.06346 3.10152 -1.05815 1.06434 -1.09175 1.03177 -3.12893 3.14020 -0.00431 3.13779 -0.00583 3.13692 0.00012 -3.14128 0.00035 -3.14154 -3.14142 -0.00021 -0.00025 3.14097 3.14153 -0.00034 0.00038 -3.14148 0.00004 -3.14140 -3.14114 0.00060 -0.00030 3.14153 3.14155 0.00020 -3.14104 0.00002 0.00041 3.14147 3.14122 0.00011 -0.00060 3.14147 -3.14038 0.00095 0.00002 3.14136 3.14093 -0.00064 0.00041 -3.14116 -0.00030 3.14110 3.14156 -0.00024 2.10463 -2.09337 0.00529 -1.03677 1.04841 -3.13612 -0.00061 3.14129 3.14095 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.005815 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961676e-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 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 18 19 2 6 7 8 4 13 14 16 19 9 10 20 21 22 23 24 25 11 26 12 27 13 28 13 29 15 17 16 30 18 19 31 32 33 34 35 1.4259 1.5331 1.5299 1.5299 1.3071 1.4336 1.4378 1.3769 1.3663 1.4084 1.4117 1.0989 1.1044 1.0995 1.0996 1.1044 1.0989 1.4058 1.0956 1.4092 1.0951 1.4241 1.0939 1.4206 1.0946 1.4189 1.4176 1.4156 1.0937 1.5151 1.4102 1.0936 1.1058 1.1059 1.1007 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 1 6 6 7 4 3 16 2 2 9 2 2 2 20 20 21 2 2 2 23 23 24 6 6 11 6 6 12 9 9 13 10 10 13 3 3 11 4 4 15 14 14 16 5 5 15 14 14 19 16 16 16 32 32 33 5 5 17 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 6 7 8 7 8 8 13 14 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 15 17 17 16 30 30 15 18 18 19 31 31 32 33 34 33 34 34 17 35 35 111.8602 108.23 108.2541 109.0403 109.0119 110.4424 114.5387 114.1574 118.0438 116.0263 121.9378 122.0359 106.5929 112.2672 106.1165 110.8995 109.5509 111.1957 106.1218 112.2463 106.6035 111.2091 109.5492 110.8933 119.2513 116.0302 124.7185 118.6061 121.7842 119.6097 119.7763 121.4379 118.7858 120.2707 121.3772 118.352 125.128 114.8124 120.0596 125.444 115.6078 118.9481 119.1504 119.6074 121.2422 122.0534 116.6247 121.3219 118.1891 119.8593 121.9516 111.2331 111.2344 109.4747 107.2343 108.808 108.7786 123.6152 115.6973 120.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 7 7 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 13 4 4 3 3 19 19 16 16 2 2 10 10 2 2 9 9 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 4 4 17 17 4 4 15 15 14 14 30 30 5 5 5 15 15 15 14 14 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 13 13 14 14 16 16 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 11 12 15 17 15 18 17 35 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 3 12 3 12 3 11 3 11 16 30 16 30 19 31 19 31 5 18 5 18 32 33 34 32 33 34 5 35 5 0.1608 -179.8156 119.8328 -60.1436 -119.5226 60.501 60.8487 -177.5345 -55.8673 -61.0472 60.5696 -177.7632 179.1895 -59.1938 62.4735 55.7691 177.4439 -60.9525 177.6626 -60.6626 60.9409 -62.5569 59.1179 -179.2786 179.8953 -0.2144 179.8023 -0.4399 179.6479 0.0022 -179.9897 0.0275 -180.0153 -179.9949 -0.0309 -0.0186 179.9454 179.9915 -0.0324 0.0166 -180.0073 0.0094 -179.9841 -179.9512 0.0553 -0.0056 179.9996 180.0178 0.0231 -179.9813 0.0011 0.0123 179.9948 179.9812 -0.003 -0.0239 179.9919 -179.9136 0.0587 -0.0041 179.9682 179.9493 -0.0535 0.0311 -179.9717 -0.0134 179.9782 180.0148 0.0064 120.5839 -119.9451 0.3015 -59.4081 60.0629 -179.6905 -0.0444 180.0004 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17599999999987 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397939 0.000000 6.306517 5.642403 0.000000 6.833416 6.184009 1.253455 0.000000 10.938447 10.332094 4.770499 4.193577 0.000000 2.368718 1.454107 4.188296 4.764478 8.889017 0.000000 2.326668 1.524807 6.385445 7.110057 11.134909 2.478742 0.000000 2.326598 1.524841 6.386311 6.689947 10.871103 2.478904 2.466375 0.000000 2.683249 2.467504 3.693710 4.266781 8.286567 1.394991 3.554723 3.537793 0.000000 3.667423 2.467693 3.693999 4.266899 8.286873 1.394956 3.038947 3.059735 2.416076 0.000000 4.077550 3.746545 2.418941 3.036311 6.926934 2.416111 4.713553 4.701309 1.394818 2.789838 0.000000 4.782959 3.746703 2.419191 3.036306 6.927162 2.416081 4.337887 4.353017 2.789715 1.394921 2.415981 0.000000 4.946182 4.243959 1.398444 2.173945 6.135268 2.789852 5.030719 5.031786 2.415904 2.416082 1.394819 1.394900 0.000000 8.199124 7.568477 2.179601 1.405462 2.788116 6.136183 8.440361 8.089795 5.585452 5.585514 4.276718 4.276642 3.440417 0.000000 9.128527 8.339260 3.035279 2.416998 2.417682 6.921240 9.089616 8.771782 6.587035 6.130204 5.343602 4.768982 4.269805 1.386925 0.000000 10.443520 9.692927 4.242396 3.665672 1.351965 8.263568 10.427523 10.151158 7.855522 7.494124 6.558341 6.120699 5.557764 2.372116 1.385628 0.000000 8.780353 8.338454 3.034191 2.416490 2.417573 6.920493 9.273124 8.948363 6.129307 6.586435 4.768142 5.342864 4.268946 1.386876 2.405214 2.728712 0.000000 11.544499 10.679160 5.409656 4.901870 2.421065 9.279178 11.311789 11.063048 9.028043 8.355630 7.786306 6.995432 6.658976 3.744266 2.484922 1.492357 4.220893 0.000000 10.154337 9.692268 4.241699 3.665388 1.351964 8.262979 10.580759 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0.84008 0.81298 0.99430 0.98522 0.99660 0.17812 0.14088 0.18514 1.15993 0.82997 0.90868 0.85834 1.00054 0.78256 1.08126 0.07245 0.25393 0.13172 1.15994 0.82996 0.91006 0.85256 0.99660 0.78417 1.08012 0.07764 0.25246 0.12954 1.15977 0.83028 0.89346 0.73656 1.15999 0.93191 0.84123 0.29784 -0.11255 0.28211 1.17434 0.81390 0.76490 0.30893 0.80247 0.95523 0.83936 -0.20150 -0.15019 0.20626 1.17435 0.81410 0.74650 0.67372 0.92111 0.89914 0.84255 0.19873 0.15496 0.15316 1.17435 0.81410 0.74639 0.67442 0.96382 0.91417 0.78471 0.22517 0.16642 0.11485 1.17437 0.81398 0.75600 0.53774 0.92687 0.95767 0.74075 0.06204 0.20154 0.20777 1.17432 0.81405 0.75297 0.50040 0.92792 0.93673 0.78048 0.09291 0.12191 0.24089 1.17433 0.81403 0.75102 0.54608 0.92560 0.93277 0.78189 0.09850 0.11523 0.24374 1.17432 0.81403 0.74871 0.55369 0.92425 0.92988 0.78961 0.12522 0.13336 0.23678 1.17430 0.81378 0.77234 0.33638 0.85957 0.95686 0.80523 -0.06569 -0.21782 0.19905 1.17433 0.81378 0.77829 0.29524 0.86317 0.96614 0.78585 -0.06201 -0.17895 0.19927 1.17426 0.81399 0.74829 0.53421 0.92813 0.93575 0.80522 0.09232 0.19719 0.23195 1.17441 0.81404 0.77452 0.30358 0.92326 0.89922 0.74998 0.06080 -0.09107 0.20800 1.17428 0.81405 0.75029 0.52660 0.93197 0.93278 0.79822 0.05901 0.10298 0.23651 1.17415 0.81428 0.72743 0.70640 0.92889 0.90058 0.92783 0.22721 0.17272 0.20161 1.17439 0.81411 0.77201 0.46861 0.92318 0.92755 0.75181 0.15723 0.15717 0.21554 0.51088 0.21969 0.51857 0.28847 0.50999 0.22846 0.51015 0.22883 0.51846 0.28729 0.51079 0.21932 0.50550 0.17608 0.51934 0.24011 0.51564 0.23774 0.51635 0.24137 0.51545 0.23089 0.51457 0.24097 0.51153 0.25915 0.51157 0.25873 0.50924 0.23156 0.52132 0.22917 0.7604 -4.5266 -0.2294 4.5957 -131.8454 -99.4217 -115.0250 -19.6602 1.2990 1.0440 -16.4147 16.0090 0.4057 -19.6602 1.2990 1.0440 41.3669 20.8211 -1.7082 -44.6753 -149.5748 -4.9331 12.3916 1.7338 2.3373 4.9572 -11576.3675 -851.6377 -321.5151 -570.5604 50.5055 -58.3312 1.5531 2.1214 -1.0542 -1823.1031 -1763.4863 -219.2987 26.1390 9.7630 5.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425945 0.000000 6.412155 5.763692 0.000000 6.880663 6.474315 1.307111 0.000000 11.152921 10.703395 5.010043 4.272830 0.000000 2.451857 1.533080 4.230909 4.979817 9.183917 0.000000 2.395593 1.529909 6.438381 7.239191 11.376005 2.494254 0.000000 2.395926 1.529871 6.437687 7.238787 11.373560 2.493782 2.513183 0.000000 2.682647 2.495781 3.796086 4.198397 8.471056 1.408440 3.540886 3.538031 0.000000 3.775986 2.575451 3.716025 4.757038 8.713181 1.411689 3.086154 3.088598 2.466969 0.000000 4.085641 3.800487 2.536252 2.795964 7.067385 2.427948 4.718816 4.716403 1.405788 2.844353 0.000000 4.872317 3.851915 2.404710 3.572308 7.349944 2.425622 4.387530 4.388976 2.833829 1.409197 2.464333 0.000000 5.000749 4.332892 1.433578 2.306540 6.399065 2.801241 5.064826 5.064200 2.447991 2.454044 1.424083 1.420629 0.000000 8.317765 7.878233 2.305261 1.437846 2.838383 6.367414 8.596848 8.595653 5.635217 6.006547 4.233693 4.709480 3.612236 0.000000 9.182555 8.557425 2.795880 2.539105 2.443050 7.024350 9.174062 9.169601 6.527929 6.393027 5.177364 4.999583 4.229428 1.418937 0.000000 10.571273 9.970434 4.207035 3.801812 1.376915 8.437457 10.578022 10.573366 7.904469 7.799640 6.533922 6.400778 5.639793 2.444166 1.415553 0.000000 9.055627 8.802590 3.576363 2.416380 2.447135 7.342657 9.579178 9.580318 6.413730 7.172659 5.023081 5.955096 4.722867 1.417592 2.443385 2.794601 0.000000 11.634725 10.900410 5.225596 5.092610 2.461923 9.377018 11.420668 11.413408 9.015459 8.561623 7.696762 7.154607 6.636514 3.846505 2.555186 1.515061 4.308899 0.000000 10.456442 10.164930 4.730455 3.710403 1.366272 8.685106 10.909574 10.909773 7.804155 8.417940 6.406364 7.135119 5.994368 2.426255 2.770517 2.351917 1.410154 3.719594 0.000000 2.607103 2.123286 6.255805 6.950309 11.046549 2.687992 1.098878 3.440669 3.410615 3.365134 4.495113 4.459692 4.935716 8.294125 8.935653 10.315185 9.203081 11.212385 10.530321 0.000000 3.373158 2.200171 6.345009 7.298578 11.291496 2.772090 1.104382 2.786174 4.030139 2.822318 5.018783 4.112427 5.053669 8.582867 8.994495 10.386209 9.679581 11.100393 10.954576 1.814672 0.000000 2.559016 2.117436 7.498738 8.265798 12.437875 3.424742 1.099540 2.717629 4.386448 4.101600 5.660444 5.443007 6.105730 9.642809 10.251098 11.657788 10.589929 12.510395 11.937303 1.795883 1.818442 0.000000 2.558732 2.117485 7.498131 8.265247 12.435533 3.424436 2.718427 1.099556 4.383845 4.103790 5.658179 5.444413 6.105191 9.641595 10.247175 11.653626 10.590629 12.504008 11.937202 3.691244 3.116460 2.458505 0.000000 3.373224 2.199883 6.345031 7.298946 11.289801 2.771953 2.785252 1.104388 4.028001 2.825478 5.017065 4.114616 5.053706 8.582445 8.990596 10.382131 9.681582 11.093471 10.955636 3.781534 2.602490 3.114192 1.818605 0.000000 2.608538 2.123392 6.253515 6.948695 11.041260 2.686660 3.440778 1.098876 3.405324 3.367774 4.490247 4.460856 4.933632 8.291056 8.926777 10.305975 9.204247 11.198642 10.529773 4.230114 3.781994 3.691150 1.795876 1.814608 0.000000 2.164143 2.591910 4.742968 4.948123 9.180519 2.130328 3.687322 3.683506 1.095573 3.422976 2.220559 3.926233 3.472186 6.376293 7.390018 8.730442 6.984056 9.916349 8.393014 3.495405 4.423944 4.325642 4.321857 4.420996 3.488838 0.000000 4.205176 2.823865 4.574828 5.710727 9.494650 2.195612 2.994836 2.999564 3.463892 1.095112 3.939450 2.170274 3.443526 6.879750 7.108631 8.488193 8.111875 9.106449 9.305276 3.500666 2.382252 3.915166 3.919438 2.388540 3.506260 4.321218 0.000000 4.707008 4.680751 2.783952 2.505299 6.624720 3.431471 5.624666 5.621312 2.185656 3.937974 1.093924 3.446341 2.173705 3.875410 5.039600 6.296306 4.384591 7.594710 5.794199 5.299662 6.019408 6.513275 6.509991 6.016824 5.293231 2.600537 5.033005 0.000000 5.880901 4.758082 2.564394 3.863384 7.138253 3.431433 5.136051 5.138553 3.927967 2.188642 3.444421 1.094571 2.166368 4.737064 4.706571 6.044296 6.094336 6.590567 7.129740 5.250507 4.661399 6.183619 6.186068 4.664832 5.253250 5.020776 2.520252 4.331106 0.000000 8.882335 8.110054 2.522120 2.801773 3.432481 6.590228 8.650543 8.643743 6.307384 5.778278 5.054045 4.369359 3.884667 2.177808 1.093658 2.192208 3.435129 2.793574 3.864118 8.486376 8.358980 9.734964 9.729164 8.352472 8.473430 7.264920 6.376172 5.150563 3.889668 0.000000 8.652939 8.568802 3.902936 2.606875 3.435657 7.185506 9.403525 9.407083 6.101054 7.228514 4.774884 6.143888 4.794559 2.179274 3.436994 3.888128 1.093608 5.402159 2.194706 8.984874 9.628034 10.364474 10.367203 9.632446 8.990478 6.517714 8.238041 3.950342 6.466562 4.342538 0.000000 11.624256 10.823289 5.298173 5.328030 3.206688 9.320402 11.397696 11.191840 9.057362 8.429747 7.788469 7.043814 6.655604 4.212369 2.878563 2.175276 4.832540 1.105837 4.380217 11.295500 11.027497 12.472894 12.289348 10.807751 10.942187 9.994554 8.903674 7.778240 6.403097 2.852899 5.908051 0.000000 11.634464 10.832451 5.302944 5.333220 3.202940 9.328901 11.208503 11.398681 9.067247 8.435826 7.797742 7.048621 6.662253 4.215410 2.882886 2.175343 4.832741 1.105903 4.377500 10.966106 10.823041 12.305526 12.475410 11.027586 11.289918 10.005549 8.908562 7.788516 6.404975 2.860763 5.908375 1.780608 0.000000 12.618566 11.930631 6.209149 5.936733 2.506542 10.401900 12.467966 12.460084 9.974394 9.628091 8.627158 8.219262 7.635141 4.593241 3.449956 2.149155 4.765604 1.100692 3.871598 12.231209 12.171442 13.557904 13.550872 12.163912 12.216414 10.837872 10.194929 8.437954 7.682192 3.849927 5.831559 1.794222 1.793946 0.000000 11.147741 10.961937 5.709701 4.597058 2.089408 9.516217 11.736634 11.738152 8.541406 9.349594 7.167755 8.107935 6.903217 3.430469 3.865514 3.323456 2.183186 4.551305 1.095728 11.318363 11.846325 12.741049 12.742059 11.848743 11.320205 9.034150 10.272989 6.443048 8.164756 4.958923 2.548145 5.241506 5.237440 4.486196 0.000000 1.3457532 0.1186418 0.1116790 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8703 LenP2D= 27927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -835.649788450108 -834.360884554667 1.288903895440 -835.540373467248 -1.179488912581 -833.791636186712 1.748737280537 -836.023662774056 -2.232026587345 -836.023232863372 0.000429910685 -834.157415421430 1.865817441941 -834.157374083183 0.000041338247 -830.902706121521 3.254667961663 -825.296016275479 5.606689846041 -824.921002346909 0.375013928570 -835.473828842119 -10.552826495210 -835.480021793539 -0.006192951420 -836.014172264590 -0.534150471051 -836.017405149196 -0.003232884606 -836.035059250974 -0.017654101778 -836.036582352299 -0.001523101325 -836.038488390222 -0.001906037922 -836.038582433443 -0.000094043221 -836.038599390153 -0.000016956710 -836.038601317045 -0.000001926892 -836.038602939678 -0.000001622634 -836.038603240143 -0.000000300464 -836.038603356740 -0.000000116597 -836.038603361587 -0.000000004848 -836.038603362613 -0.000000001026 -836.038603362749 -0.000000000136 -836.038603362752 -0.000000000003 -836.038603363 28 8.333638139619e+02 -4.550042036870e+03 1.579022068143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99156107e-01 -1.78088432e+00 -9.02471667e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006870974 0.036681299 0.000506721 0.043178419 -0.001976520 -0.005728184 0.013050713 -0.001980729 0.036695774 -0.018883237 0.001513066 -0.036573201 -0.008730920 0.005474747 0.001053668 -0.016760216 -0.003960776 0.002110577 -0.009202231 -0.006851574 0.001017292 -0.009672232 -0.006859647 0.001013408 0.004545780 0.014319511 -0.000017383 -0.000517709 -0.007682888 0.000253368 -0.001279613 0.006108131 0.001972016 -0.002115546 -0.012382966 0.001896261 0.027107842 -0.000909589 0.005853878 -0.008815713 -0.001581102 -0.007436691 0.010841275 -0.005728060 -0.003410387 -0.021545720 -0.013926627 0.001969802 0.004230929 0.016686607 -0.002079594 -0.008128277 -0.004655195 0.001362772 -0.014356996 0.009797076 0.001512531 -0.000163463 0.001530209 0.002475969 -0.000398048 -0.010164184 0.006059560 0.001364786 0.002852750 -0.002170219 0.002026210 0.002621229 0.001832307 -0.001972715 -0.009712624 -0.006535972 -0.000758481 0.001695778 -0.002157419 0.011353795 -0.001898230 -0.001869414 0.003129329 -0.005378307 -0.000862240 -0.003502485 0.003929331 0.000622669 -0.004324489 -0.003771486 0.000635371 0.002377571 -0.005139781 -0.000397661 0.004040160 0.004635812 -0.000529964 0.000901712 -0.006626343 -0.004313271 0.001832483 -0.006962839 0.003731242 -0.003065063 0.002868461 0.000554080 -0.002658823 0.007435461 0.000952335 0.043178419 0.010212853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.084299864903 -836.084312691230 -0.000012826327 -836.084311909719 0.000000781511 -836.084312921022 -0.000001011303 -836.084313000409 -0.000000079387 -836.084313015570 -0.000000015161 -836.084313016396 -0.000000000826 -836.084313016509 -0.000000000113 -836.084313016505 0.000000000005 -836.084313017 9 8.320383506494e+02 -4.494418146660e+03 1.552311844867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.689654 -14.140432 -14.056149 -14.053573 -14.002443 -9.965272 -9.956438 -9.954713 -9.953895 -9.942159 -9.941239 -9.941231 -9.938361 -9.933335 -9.926105 -9.922251 -9.920532 -9.919008 -9.892234 -0.958040 -0.957449 -0.869422 -0.809758 -0.769230 -0.747661 -0.717197 -0.710278 -0.699167 -0.675271 -0.652810 -0.638806 -0.601204 -0.574785 -0.570055 -0.542345 -0.518827 -0.495013 -0.477568 -0.456158 -0.453202 -0.438859 -0.427792 -0.422225 -0.411474 -0.400078 -0.399162 -0.395575 -0.387101 -0.382282 -0.381693 -0.373911 -0.361550 -0.356711 -0.348025 -0.346591 -0.339171 -0.332475 -0.327807 -0.320133 -0.313829 -0.275690 -0.251595 -0.238584 -0.230901 -0.207604 -0.194965 -0.158045 -0.154207 -0.135548 -0.061032 -0.055032 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3.047032 2.812339 2.877680 2.784354 2.529874 2.665650 2.562704 2.886564 2.581779 2.678095 2.724165 2.570024 2.536586 2.594309 2.692615 2.552843 2.705753 3.054662 3.116337 3.455114 3.396517 3.821518 4.162017 4.589901 4.915641 57.407452 57.410088 57.406632 57.401387 57.404350 57.407738 57.397749 57.404643 57.395209 57.390312 57.394579 57.397310 57.386438 57.383998 80.087029 80.072030 80.069607 80.041559 105.846818 8.320383506494D+02 PT4974.600S 2017-04-27T19:01:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445024 -0.123432 -0.079384 -0.073056 -0.020585 0.486308 -0.578328 -0.578405 -0.378726 -0.342573 -0.383199 -0.429846 0.365999 0.364898 -0.461316 0.183265 -0.326686 -0.781105 -0.361608 0.269425 0.192957 0.261559 0.261024 0.194253 0.269885 0.318424 0.240544 0.246619 0.242272 0.253660 0.244458 0.229320 0.229694 0.259198 0.249512 0.00000 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.68965 -14.14043 -14.05615 -14.05357 -14.00244 -9.96527 -9.95644 -9.95471 -9.95390 -9.94216 -9.94124 -9.94123 -9.93836 -9.93333 -9.92611 -9.92225 -9.92053 -9.91901 -9.89223 -0.95804 -0.95745 -0.86942 -0.80976 -0.76923 -0.74766 -0.71720 -0.71028 -0.69917 -0.67527 -0.65281 -0.63881 -0.60120 -0.57479 -0.57006 -0.54234 -0.51883 -0.49501 -0.47757 -0.45616 -0.45320 -0.43886 -0.42779 -0.42223 -0.41147 -0.40008 -0.39916 -0.39558 -0.38710 -0.38228 -0.38169 -0.37391 -0.36155 -0.35671 -0.34803 -0.34659 -0.33917 -0.33248 -0.32781 -0.32013 -0.31383 -0.27569 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 1.13279 0.85900 0.97166 0.97598 1.22640 0.74961 1.29626 0.48689 0.20272 0.53345 1.15959 0.83062 0.84093 0.82562 0.97674 0.96761 0.98522 0.21447 0.13833 0.18047 1.15997 0.82995 0.90385 0.85532 0.95977 1.09115 0.78459 0.10713 0.13571 0.27291 1.15997 0.82994 0.90426 0.86018 0.95394 1.08636 0.79417 0.10936 0.13966 0.27279 1.15982 0.83027 0.89403 0.75381 1.16712 0.92504 0.81503 0.31343 -0.10002 0.28484 1.17449 0.81385 0.76677 0.38099 0.78543 0.94955 0.80010 -0.17980 -0.15654 0.21894 1.17436 0.81415 0.74382 0.68318 0.93593 0.91629 0.80392 0.20992 0.16936 0.12593 1.17436 0.81415 0.74381 0.68323 0.94265 0.91199 0.80152 0.21435 0.16621 0.12471 1.17439 0.81397 0.75368 0.58401 0.92909 0.95490 0.72996 0.04224 0.17317 0.21614 1.17434 0.81409 0.75062 0.51731 0.92508 0.92585 0.77887 0.08757 0.10058 0.24997 1.17438 0.81404 0.75435 0.55801 0.93067 0.94393 0.73414 0.03207 0.11585 0.22272 1.17441 0.81400 0.75517 0.57204 0.92328 0.94026 0.74006 0.06235 0.14917 0.22820 1.17441 0.81401 0.77128 0.36106 0.84284 0.93779 0.79565 0.00298 -0.08977 0.22275 1.17444 0.81402 0.77594 0.31561 0.84665 0.94528 0.77699 0.01071 -0.09716 0.21993 1.17434 0.81401 0.75091 0.55626 0.92401 0.94229 0.75934 0.04124 0.17924 0.22143 1.17448 0.81404 0.77082 0.36563 0.90793 0.88631 0.74088 0.04374 -0.09608 0.22086 1.17439 0.81404 0.75562 0.55237 0.92681 0.93987 0.74764 0.00845 0.12409 0.23415 1.17419 0.81431 0.72570 0.71741 0.92632 0.88635 0.92247 0.22857 0.16549 0.20683 1.17443 0.81416 0.77011 0.49559 0.92495 0.90804 0.74773 0.15191 0.13412 0.22483 0.50833 0.22006 0.51170 0.28579 0.50858 0.23537 0.50857 0.23530 0.51168 0.28569 0.50835 0.22016 0.49588 0.17855 0.51465 0.24645 0.50848 0.20963 0.51117 0.23420 0.50872 0.21680 0.50987 0.23717 0.50691 0.26309 0.50685 0.26296 0.50669 0.23726 0.51602 0.23978 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 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.434771 -0.119615 -0.100346 -0.110621 -0.043357 0.446216 -0.576866 -0.576979 -0.371553 -0.324280 -0.280165 -0.358956 0.167003 0.217583 -0.363065 0.171395 -0.277411 -0.767639 -0.345878 0.271609 0.202512 0.256049 0.256129 0.202636 0.271483 0.325573 0.238904 0.281889 0.254637 0.274478 0.252967 0.229996 0.230190 0.256056 0.244195 0.00000 7.00935633e-01 -1.85565845e+00 6.51957162e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7816 -4.7166 0.0166 5.0419 -124.3359 -102.7655 -112.2396 -21.9105 0.4631 0.4745 -11.2223 10.3482 0.8741 -21.9105 0.4631 0.4745 95.3832 16.1459 7.1438 -46.1285 -147.2962 3.4767 14.7793 2.9399 3.3710 3.6925 -12018.4389 -922.2293 -277.9716 -507.7021 124.1195 20.1535 0.6248 95.5822 0.2953 -1928.8144 -1859.5203 -227.0944 16.9056 33.0077 45.3509 0 -836.084313 7.306E-9 3.811E-5 -8.3434705,7.6936094,0.6498611,-16.2899342,0.3443197,0.352767 C01 [X(C14H16N4O1)] 0.7009356 -1.8556584 0.0065196 @ -0.000025843 -0.000113701 -0.000013956 0.000111728 0.000221855 -0.000008645 -0.000062317 0.000090827 -0.000025571 -0.000029824 -0.000052426 0.000006810 0.000020075 -0.000007837 0.000011108 -0.000084445 0.000015148 0.000016659 0.000008454 -0.000039386 0.000038530 0.000012218 -0.000051376 -0.000048070 0.000063207 -0.000043453 0.000020329 -0.000032367 0.000008706 -0.000021033 -0.000065618 -0.000008581 -0.000002540 0.000031201 -0.000018340 -0.000004433 0.000041707 -0.000007122 0.000027060 0.000126014 -0.000016341 -0.000012041 -0.000060356 -0.000030684 -0.000004163 -0.000008155 0.000038445 0.000009626 -0.000008557 -0.000028719 0.000016726 0.000014512 -0.000001414 -0.000002772 -0.000005333 0.000031409 -0.000024858 -0.000001505 -0.000003561 -0.000001025 -0.000016437 -0.000007024 -0.000002035 -0.000002684 0.000004315 -0.000010047 -0.000008764 0.000004795 0.000021128 -0.000000910 -0.000001272 0.000005131 -0.000004878 0.000005788 -0.000000249 -0.000009850 0.000007332 -0.000013032 0.000003471 -0.000001692 0.000009393 0.000011895 -0.000005867 0.000005065 -0.000007308 0.000002394 -0.000004134 0.000010678 0.000002635 0.000005275 -0.000011611 0.000004813 -0.000004164 -0.000002751 -0.000001736 -0.000001269 -0.000003389 0.000005184 -0.000002345 0.000000664 -0.000001399 0.000001109 -0.000002920 -0.000001716 0.000012436 240.17599999999987 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000023773 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26356.inp" -scrdir="/scratch/" chk=000023773-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023773 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000040 0.029959 0.008476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.153689e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.9836381077 222 520 222 68 68 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 35 35 35 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 0 240.17599999999987 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425945 0.000000 6.412155 5.763691 0.000000 6.880662 6.474314 1.307111 0.000000 11.152921 10.703395 5.010044 4.272830 0.000000 2.451857 1.533079 4.230909 4.979817 9.183918 0.000000 2.395593 1.529910 6.438381 7.239191 11.376006 2.494254 0.000000 2.395926 1.529871 6.437686 7.238786 11.373560 2.493781 2.513183 0.000000 2.682647 2.495781 3.796086 4.198396 8.471056 1.408439 3.540886 3.538030 0.000000 3.775986 2.575451 3.716025 4.757037 8.713181 1.411689 3.086155 3.088598 2.466968 0.000000 4.085641 3.800486 2.536253 2.795964 7.067386 2.427948 4.718817 4.716403 1.405788 2.844353 0.000000 4.872318 3.851915 2.404709 3.572307 7.349944 2.425623 4.387531 4.388976 2.833829 1.409197 2.464333 0.000000 5.000749 4.332891 1.433579 2.306540 6.399066 2.801241 5.064826 5.064199 2.447991 2.454043 1.424083 1.420628 0.000000 8.317765 7.878233 2.305261 1.437847 2.838383 6.367414 8.596848 8.595653 5.635217 6.006547 4.233694 4.709480 3.612236 0.000000 9.182555 8.557425 2.795880 2.539105 2.443050 7.024350 9.174063 9.169600 6.527928 6.393027 5.177364 4.999582 4.229428 1.418937 0.000000 10.571273 9.970434 4.207035 3.801813 1.376916 8.437457 10.578022 10.573365 7.904468 7.799639 6.533922 6.400777 5.639793 2.444166 1.415553 0.000000 9.055627 8.802590 3.576363 2.416380 2.447135 7.342657 9.579178 9.580318 6.413731 7.172659 5.023082 5.955096 4.722868 1.417592 2.443384 2.794601 0.000000 11.634725 10.900409 5.225596 5.092610 2.461923 9.377018 11.420668 11.413408 9.015459 8.561623 7.696762 7.154607 6.636514 3.846505 2.555186 1.515061 4.308899 0.000000 10.456443 10.164929 4.730455 3.710403 1.366271 8.685106 10.909574 10.909773 7.804155 8.417940 6.406364 7.135118 5.994368 2.426254 2.770516 2.351917 1.410154 3.719594 0.000000 2.607102 2.123286 6.255805 6.950308 11.046550 2.687991 1.098878 3.440668 3.410614 3.365135 4.495113 4.459693 4.935715 8.294125 8.935654 10.315185 9.203082 11.212384 10.530321 0.000000 3.373157 2.200171 6.345009 7.298578 11.291496 2.772091 1.104382 2.786174 4.030139 2.822318 5.018783 4.112428 5.053669 8.582868 8.994495 10.386209 9.679581 11.100393 10.954576 1.814672 0.000000 2.559015 2.117436 7.498738 8.265797 12.437875 3.424742 1.099540 2.717629 4.386448 4.101601 5.660444 5.443008 6.105730 9.642809 10.251098 11.657788 10.589930 12.510394 11.937303 1.795883 1.818442 0.000000 2.558732 2.117486 7.498132 8.265247 12.435533 3.424437 2.718427 1.099557 4.383845 4.103790 5.658179 5.444414 6.105191 9.641595 10.247175 11.653626 10.590629 12.504008 11.937202 3.691243 3.116459 2.458505 0.000000 3.373224 2.199883 6.345031 7.298945 11.289801 2.771953 2.785252 1.104388 4.028001 2.825478 5.017065 4.114616 5.053706 8.582446 8.990596 10.382130 9.681582 11.093471 10.955636 3.781534 2.602489 3.114193 1.818605 0.000000 2.608538 2.123392 6.253515 6.948695 11.041260 2.686659 3.440778 1.098876 3.405324 3.367774 4.490247 4.460856 4.933632 8.291057 8.926777 10.305975 9.204247 11.198642 10.529773 4.230113 3.781994 3.691150 1.795876 1.814607 0.000000 2.164143 2.591910 4.742968 4.948122 9.180520 2.130327 3.687322 3.683506 1.095573 3.422976 2.220559 3.926233 3.472186 6.376293 7.390018 8.730442 6.984057 9.916349 8.393015 3.495404 4.423944 4.325642 4.321857 4.420996 3.488838 0.000000 4.205176 2.823865 4.574828 5.710727 9.494651 2.195613 2.994837 2.999563 3.463892 1.095112 3.939450 2.170275 3.443526 6.879750 7.108631 8.488193 8.111876 9.106449 9.305277 3.500666 2.382252 3.915166 3.919438 2.388539 3.506260 4.321218 0.000000 4.707009 4.680751 2.783952 2.505298 6.624720 3.431472 5.624667 5.621312 2.185657 3.937975 1.093925 3.446342 2.173705 3.875410 5.039600 6.296306 4.384590 7.594709 5.794199 5.299663 6.019409 6.513276 6.509992 6.016824 5.293231 2.600538 5.033006 0.000000 5.880901 4.758082 2.564394 3.863384 7.138253 3.431434 5.136051 5.138553 3.927967 2.188642 3.444422 1.094571 2.166369 4.737064 4.706572 6.044296 6.094336 6.590567 7.129740 5.250507 4.661400 6.183620 6.186068 4.664832 5.253250 5.020776 2.520252 4.331107 0.000000 8.882335 8.110054 2.522120 2.801774 3.432481 6.590229 8.650543 8.643742 6.307383 5.778277 5.054045 4.369358 3.884667 2.177809 1.093658 2.192208 3.435129 2.793574 3.864118 8.486376 8.358980 9.734964 9.729165 8.352471 8.473430 7.264920 6.376173 5.150562 3.889668 0.000000 8.652940 8.568802 3.902936 2.606875 3.435657 7.185506 9.403526 9.407082 6.101054 7.228514 4.774884 6.143887 4.794559 2.179274 3.436994 3.888128 1.093608 5.402159 2.194706 8.984874 9.628034 10.364474 10.367204 9.632446 8.990478 6.517714 8.238042 3.950342 6.466562 4.342538 0.000000 11.624256 10.823288 5.298173 5.328030 3.206688 9.320402 11.397696 11.191839 9.057361 8.429746 7.788469 7.043813 6.655605 4.212369 2.878563 2.175276 4.832539 1.105837 4.380216 11.295500 11.027497 12.472894 12.289348 10.807751 10.942187 9.994554 8.903674 7.778240 6.403096 2.852899 5.908050 0.000000 11.634465 10.832451 5.302944 5.333220 3.202940 9.328902 11.208503 11.398680 9.067247 8.435825 7.797742 7.048620 6.662254 4.215410 2.882886 2.175344 4.832741 1.105903 4.377500 10.966106 10.823042 12.305526 12.475410 11.027586 11.289918 10.005549 8.908563 7.788516 6.404975 2.860763 5.908375 1.780608 0.000000 12.618566 11.930630 6.209148 5.936733 2.506541 10.401900 12.467966 12.460083 9.974394 9.628091 8.627158 8.219261 7.635141 4.593241 3.449955 2.149155 4.765603 1.100692 3.871597 12.231209 12.171442 13.557904 13.550872 12.163911 12.216414 10.837872 10.194929 8.437954 7.682192 3.849927 5.831559 1.794222 1.793946 0.000000 11.147741 10.961937 5.709701 4.597058 2.089407 9.516217 11.736634 11.738151 8.541406 9.349594 7.167755 8.107934 6.903217 3.430468 3.865514 3.323456 2.183185 4.551305 1.095728 11.318363 11.846325 12.741049 12.742059 11.848742 11.320204 9.034150 10.272989 6.443047 8.164756 4.958922 2.548144 5.241506 5.237439 4.486196 0.000000 C14H16N4O 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 0 240.17599999999987 AuxInfo=1/0/N:18,7,8,11,12,9,10,17,19,15,16,13,14,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.4,19.1/rA:35O1N4N2N2N2C3CCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s2;s2;s6;s6;s9;s10;s3s11s12;s4;s14;s5s15;s14;s16;s5s17;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s15;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3457533 0.1186418 0.1116790 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= 10731 NPrTT= 55062 LenC2= 8703 LenP2D= 27927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -835.717884117817 -834.466704355054 1.251179762763 -835.533203620764 -1.066499265709 -833.308391254029 2.224812366735 -836.072475050734 -2.764083796706 -836.074903040628 -0.002427989893 -836.081032754715 -0.006129714087 -836.082544754467 -0.001511999752 -836.082511870312 0.000032884155 -836.082629873170 -0.000118002858 -836.082807018770 -0.000177145600 -836.083420946405 -0.000613927635 -836.084197738919 -0.000776792514 -836.084275437866 -0.000077698946 -836.084282903409 -0.000007465544 -836.084306121983 -0.000023218574 -836.084305840286 0.000000281697 -836.084306418607 -0.000000578321 -836.084306465530 -0.000000046922 -836.084306512747 -0.000000047217 -836.084306515612 -0.000000002865 -836.084306515901 -0.000000000289 -836.084306515912 -0.000000000010 -836.084306515930 -0.000000000018 -836.084306516 24 8.320384090208e+02 -4.494418308056e+03 1.552311954411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923016. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.54D+03 3.07D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.65D+02 3.85D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.24D+00 9.10D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 8.33D-04 2.37D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.24D-07 4.36D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.56D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.33D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.553 12.525 186.427 -0.032 -0.122 95.923 707.915 49.501 419.124 -0.070 -0.592 146.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.900S 2017-04-27T19:11:28.000+02:00 -18.68965 -14.14043 -14.05615 -14.05357 -14.00244 -9.96527 -9.95644 -9.95471 -9.95389 -9.94216 -9.94124 -9.94123 -9.93836 -9.93333 -9.92610 -9.92225 -9.92053 -9.91901 -9.89223 -0.95804 -0.95745 -0.86942 -0.80976 -0.76923 -0.74766 -0.71720 -0.71028 -0.69917 -0.67527 -0.65281 -0.63881 -0.60120 -0.57478 -0.57005 -0.54234 -0.51883 -0.49501 -0.47757 -0.45616 -0.45320 -0.43886 -0.42779 -0.42222 -0.41147 -0.40008 -0.39916 -0.39557 -0.38710 -0.38228 -0.38169 -0.37391 -0.36155 -0.35671 -0.34802 -0.34659 -0.33917 -0.33247 -0.32780 -0.32013 -0.31383 -0.27569 -0.25159 -0.23858 -0.23090 -0.20760 -0.19496 -0.15804 -0.15421 -0.13555 -0.06103 -0.05503 -0.04879 -0.02322 0.03372 0.05402 0.06877 0.07746 0.08172 0.08492 0.09116 0.09908 0.10211 0.11235 0.12524 0.13246 0.13792 0.13964 0.14255 0.14434 0.14822 0.15460 0.16417 0.16598 0.18033 0.18202 0.18983 0.18995 0.19008 0.19449 0.20263 0.21785 0.22329 0.24142 0.24774 0.24988 0.25227 0.25253 0.25555 0.27497 0.28421 0.28428 0.29734 0.29741 0.30023 0.30287 0.30701 0.32526 0.32649 0.32921 0.33442 0.33624 0.34154 0.34645 0.35342 0.35715 0.36273 0.37802 0.38019 0.38619 0.39169 0.40526 0.40662 0.41429 0.41850 0.42014 0.42259 0.43221 0.43372 0.44714 0.44966 0.45518 0.49792 0.50047 0.51962 0.54724 0.57830 0.58506 0.59177 0.59449 0.60275 0.61896 0.62452 0.63104 0.63507 0.64533 0.64986 0.65561 0.67695 0.69709 0.70301 0.72607 0.73640 0.74508 0.81202 0.81334 0.81641 0.84393 0.87512 0.89667 0.89847 0.91172 0.92405 0.92537 0.93176 0.95141 0.96650 0.97274 1.02271 1.03535 1.03776 1.04549 1.05452 1.06277 1.07422 1.09219 1.10626 1.11681 1.12176 1.14402 1.15718 1.19424 1.19512 1.23534 1.25141 1.29447 1.31132 1.35663 1.44493 1.45064 1.46192 1.52067 1.57338 1.70903 22.27931 22.30838 22.50957 22.51575 22.54480 22.55920 22.56042 22.56106 22.61509 22.62981 22.65970 22.69599 22.72405 22.75902 31.45180 31.48590 31.52112 31.58020 41.56501 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 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.434771 -0.119640 -0.100349 -0.110628 -0.043382 0.446255 -0.576886 -0.576996 -0.371507 -0.324281 -0.280228 -0.358937 0.167032 0.217602 -0.363128 0.171454 -0.277405 -0.767636 -0.345863 0.271608 0.202517 0.256057 0.256133 0.202637 0.271488 0.325552 0.238903 0.281895 0.254632 0.274483 0.252961 0.229992 0.230187 0.256054 0.244195 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 O N N N N C C C C C C C C C C C C C C -0.434771 -0.119640 -0.100349 -0.110628 -0.043382 0.446255 0.153296 0.153263 -0.045955 -0.085378 0.001668 -0.104305 0.167032 0.217602 -0.088645 0.171454 -0.024444 -0.051404 -0.101668 0.00000 7.33394710e-01 1.84308385e+00 -6.34875365e-03 4.01552669e+02 1.25249739e+01 1.86427006e+02 -3.24107786e-02 -1.21739162e-01 9.59234119e+01 -24.9282 -10.0469 -2.9355 -0.0004 0.0005 0.0007 2.8924 19.4879 32.9933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.7678 17.3491 32.9113 53.7152 55.7731 85.9109 136.7977 145.1958 186.6666 195.3431 220.5936 247.8013 258.6042 281.9878 286.9489 323.4200 358.5254 380.5974 384.3299 414.3023 436.6604 459.8583 465.8507 516.7469 533.1271 543.7027 556.6090 597.0257 606.4198 624.1129 693.7428 730.7696 746.1306 776.0768 822.6021 831.8219 854.2915 858.0313 870.3942 876.9607 901.6713 923.3695 926.1298 965.2032 970.9180 972.3321 998.3842 1000.3881 1015.7025 1051.8167 1052.8675 1071.7143 1086.2072 1106.3094 1122.1287 1150.1098 1158.0909 1161.2110 1188.2564 1214.1762 1257.5515 1278.6791 1286.2543 1304.1539 1358.9671 1381.5756 1392.5551 1395.3314 1398.1500 1409.4765 1416.9687 1432.8650 1440.3828 1451.1865 1452.6693 1463.3595 1466.3629 1471.0606 1471.6375 1559.3563 1570.5991 1579.7537 1604.0725 2986.7256 2998.5381 3005.6978 3065.4845 3119.1002 3119.4271 3125.5700 3136.9748 3140.7163 3147.7947 3154.3267 3159.1088 3166.4050 3166.6624 3172.0121 3174.4504 1.0261 3.7505 5.0561 5.2018 3.8608 5.9378 5.2872 5.6296 3.2145 4.0960 1.1546 4.4336 1.4373 2.3608 4.8427 2.7381 3.4146 4.4746 4.6999 3.0023 2.7100 3.6609 3.9569 5.3839 5.1738 5.0191 2.9766 5.5589 3.6970 7.1344 6.6641 3.2405 3.4269 6.3167 4.3687 1.3537 1.3743 5.7296 5.7325 1.7673 1.7601 3.3561 1.3665 1.3820 1.4174 4.9559 2.5516 1.7849 1.3135 1.5922 1.9350 1.2542 1.4327 1.6043 2.5301 1.3014 2.1871 1.5024 2.4637 1.9250 3.2913 1.4054 1.5601 7.0613 7.1434 3.2498 1.4626 1.1472 4.2045 3.9274 1.1852 1.0469 2.0206 1.0549 1.0494 1.6516 1.3222 1.0460 1.1683 7.8059 5.7613 7.0458 7.1368 1.0381 1.0347 1.0339 1.0973 1.0984 1.0980 1.0989 1.0896 1.0888 1.0893 1.1046 1.1045 1.0958 1.0922 1.0945 1.0965 0.0004 0.0007 0.0032 0.0088 0.0071 0.0258 0.0583 0.0699 0.0660 0.0921 0.0331 0.1604 0.0566 0.1106 0.2349 0.1687 0.2586 0.3819 0.4090 0.3036 0.3044 0.4561 0.5059 0.8470 0.8664 0.8742 0.5433 1.1674 0.8010 1.6373 1.8897 1.0196 1.1241 2.2416 1.7417 0.5519 0.5909 2.4853 2.5587 0.8008 0.8431 1.6859 0.6906 0.7585 0.7872 2.7606 1.4985 1.0525 0.7984 1.0378 1.2638 0.8487 0.9959 1.1569 1.8771 1.0142 1.7283 1.1936 2.0496 1.6720 3.0667 1.3539 1.5207 7.0761 7.7727 3.6548 1.6711 1.3159 4.8425 4.5970 1.4021 1.2664 2.4699 1.3089 1.3048 2.0838 1.6751 1.3337 1.4908 11.1831 8.3733 10.3600 10.8193 5.4559 5.4811 5.5030 6.0756 6.2963 6.2953 6.3253 6.3177 6.3276 6.3590 6.4752 6.4945 6.4730 6.4531 6.4885 6.5103 0.4668 1.0319 0.1303 0.0219 4.6098 0.0464 0.4281 3.5320 1.2276 8.2875 0.1457 2.1595 3.8161 5.8665 6.8731 0.4420 8.2112 9.5348 0.4067 0.4538 11.0891 5.3255 0.4655 11.5623 7.3483 5.0587 25.8491 15.0932 20.3669 0.1212 0.1457 4.0724 2.3822 2.8044 6.0117 11.7764 28.2043 2.5670 29.5247 31.1581 15.9926 4.7757 8.6118 1.6315 2.3736 1.0387 19.8789 8.5097 1.4134 10.0502 7.7929 3.7106 5.2027 24.5614 4.5954 17.5583 0.1358 9.6715 47.5875 21.4251 24.0171 2.9788 6.5833 4.1851 40.4756 15.4731 20.7877 7.1124 19.1012 10.1007 5.9064 4.1657 39.0039 16.0986 13.9352 0.7276 30.9955 16.0058 47.2878 46.1900 69.9181 0.4064 41.3070 18.7266 13.8221 46.8201 18.5574 10.5956 0.4520 23.0454 26.4110 8.9567 21.4871 2.2039 27.0436 8.3515 3.7755 0.6695 11.9472 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 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