Gaussian 09 GINC-KIMIK2065 CBGUSER 000201256 EM64L-G09RevD.01 4-Nov-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 306.2108999999998 0 1 AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27113.inp" -scrdir="/scratch/" chk=000201256.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 000201256 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 9 15 20 41 5 7 11 9 10 8 15 31 8 12 9 13 14 25 26 27 28 29 30 17 32 18 33 16 20 21 19 34 19 35 36 22 23 37 24 38 24 39 40 1.2066 1.2267 1.3734 0.9904 1.4414 1.4523 1.4937 1.4552 1.4425 1.4122 1.3964 1.0291 1.3746 1.4704 1.4861 1.4091 1.4054 1.1048 1.1026 1.1026 1.1038 1.0958 1.1169 1.3944 1.0929 1.3969 1.0889 1.4932 1.4062 1.4101 1.3998 1.0899 1.3976 1.0894 1.0874 1.4058 1.3934 1.098 1.3933 1.0856 1.4015 1.0885 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 7 4 4 9 8 8 15 4 4 8 6 6 7 1 1 5 5 5 13 4 4 4 25 25 26 7 7 7 28 28 29 10 10 17 10 10 18 2 2 6 15 15 20 13 13 19 14 14 19 17 17 18 3 3 16 16 16 23 20 20 24 21 21 24 22 22 23 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 41 7 11 11 9 10 10 15 31 31 8 12 12 7 9 9 5 8 8 13 14 14 25 26 27 26 27 27 28 29 30 29 30 30 17 32 32 18 33 33 6 16 16 20 21 21 19 34 34 19 35 35 18 36 36 16 22 22 23 37 37 24 38 38 24 39 39 23 40 40 112.8096 105.6739 111.8538 115.4041 109.5216 117.9957 123.0324 123.0004 114.8135 121.4572 109.9759 120.6522 129.229 130.4473 120.1453 109.389 123.8413 131.8499 104.2994 117.0644 122.29 120.6248 109.8107 113.854 108.2358 107.7332 107.963 109.0932 110.8674 114.5412 109.96 107.6369 105.1696 108.2038 119.1705 120.2023 120.6174 119.1734 120.7494 120.0668 121.6187 121.0502 117.3303 126.9562 115.9266 117.1144 120.6024 119.4759 119.9217 120.6135 119.4626 119.9224 119.8017 120.0418 120.1552 117.0949 120.4852 122.4195 121.3445 118.1751 120.4803 118.7108 120.6325 120.6567 120.0775 119.9405 119.982 120.3318 119.7639 119.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 41 41 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 15 15 31 31 8 8 31 31 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 32 32 10 10 33 33 2 2 6 6 15 15 21 21 15 15 20 20 13 13 34 34 14 14 35 35 3 3 16 16 16 16 37 37 20 20 38 38 21 21 39 39 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 16 22 9 10 9 10 8 12 8 12 25 26 27 25 26 27 1 8 1 8 13 14 13 14 7 9 7 9 2 16 2 16 6 9 6 9 28 29 30 28 29 30 1 5 1 5 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 20 21 20 21 3 22 3 22 23 37 23 37 18 36 18 36 17 36 17 36 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 178.2741 -1.9618 11.0523 158.5623 137.3943 -75.0957 -8.8777 175.0825 -133.0209 50.9393 53.7665 -67.1155 171.4007 174.6111 53.7291 -67.7546 172.0061 -8.9955 26.4598 -154.5418 168.3067 -10.0445 -48.8418 132.8069 -43.7223 138.0176 145.9448 -32.3153 4.5148 -175.8106 174.2219 -6.1036 -175.0198 3.3852 0.5813 178.9863 117.5134 -4.5266 -126.6128 -57.68 -179.7201 58.1938 0.8922 -177.991 -177.7042 3.4126 -177.4225 3.7156 0.9578 -177.9041 176.9762 -4.2012 -1.3176 177.505 0.0864 -179.8783 178.9434 -1.0212 0.6401 -179.8025 -178.1907 1.3667 166.474 -12.8928 -13.2025 167.4306 0.0754 -179.6838 179.4357 -0.3235 179.8815 0.0365 0.4499 -179.3951 -0.7558 179.6598 179.2087 -0.3757 0.3871 179.971 -179.1682 0.4156 -179.7304 0.2723 0.0208 -179.9765 -0.277 179.7737 179.5645 -0.3848 0.1689 -179.876 -179.8338 0.1213 -0.0439 -179.9989 179.9054 -0.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13045 LenP2D= 40747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.74D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00302 0.00466 0.00621 0.00854 0.00908 0.01233 0.01419 0.01515 0.01599 0.01668 0.01721 0.01827 0.01932 0.02011 0.02035 0.02046 0.02069 0.02077 0.02089 0.02098 0.02107 0.02115 0.02120 0.02123 0.02130 0.02136 0.02143 0.02336 0.02538 0.03067 0.03463 0.04183 0.04693 0.06977 0.07099 0.07487 0.07758 0.14805 0.15675 0.15952 0.15979 0.15993 0.15997 0.16000 0.16001 0.16002 0.16004 0.16028 0.16056 0.16112 0.16176 0.16268 0.16475 0.17115 0.18958 0.21352 0.21975 0.21992 0.22003 0.22502 0.22957 0.23414 0.23942 0.24078 0.24391 0.24717 0.24976 0.25213 0.25394 0.26030 0.27915 0.31401 0.31823 0.32401 0.32725 0.33209 0.33303 0.33411 0.33492 0.33742 0.33935 0.34461 0.34662 0.34757 0.34835 0.34883 0.34930 0.34980 0.35038 0.35182 0.35751 0.36635 0.38751 0.39674 0.39861 0.41227 0.41456 0.41774 0.42378 0.42981 0.43812 0.44960 0.45116 0.45704 0.45864 0.45969 0.46177 0.46449 0.47865 0.48650 0.49396 0.51567 0.80635 0.82102 0.95603 1.03810 RFO step: Lambda=-1.40983371D-07. 1 2 3 0.00107458 0.00000129 0.00000000 0.00000124 0.00000034 0.00000034 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.40281 2.41354 2.66056 1.86432 2.70720 2.69350 2.80606 2.68690 2.69802 2.65579 2.61436 1.96355 2.63310 2.83691 2.78360 2.68042 2.68188 2.07938 2.09441 2.07898 2.08964 2.09374 2.07936 2.66527 2.06412 2.66654 2.06908 2.85702 2.69332 2.68322 2.67358 2.07024 2.67248 2.07057 2.06969 2.67120 2.66040 2.06906 2.66509 2.07438 2.67381 2.06819 2.06985 1.97857 1.87512 2.00935 2.08458 1.90985 2.11131 2.20220 2.27221 1.97410 2.03609 1.89564 2.06065 2.32650 2.38733 1.99278 1.90279 2.20666 2.23734 1.83839 2.07503 2.10834 2.09968 1.91275 1.94995 1.88985 1.90400 1.89579 1.91075 1.93537 1.94735 1.89657 1.88286 1.91200 1.88901 2.08306 2.08542 2.11446 2.08752 2.08766 2.10735 2.15510 2.09496 2.03312 2.20794 2.02851 2.04671 2.10808 2.08067 2.09442 2.10293 2.08360 2.09651 2.08481 2.09956 2.09878 2.05603 2.10818 2.11897 2.12881 2.03135 2.12302 2.09212 2.09273 2.09833 2.08740 2.09688 2.09890 2.09236 2.08740 2.10342 -3.09422 0.04930 0.06548 2.86368 2.43476 -1.05022 -0.07430 3.04087 -2.40426 0.71091 0.95706 -1.15536 3.02227 -3.05467 1.11609 -0.98946 3.06998 -0.03150 0.29413 -2.80736 2.76139 -0.39735 -0.78448 2.33997 0.08234 -3.02956 -3.10415 0.06713 -0.00395 3.13370 -3.09932 0.03832 -3.05746 0.05548 0.11617 -3.05408 0.83275 -1.26659 2.93521 -2.34325 1.84059 -0.24079 0.00477 3.10530 -3.11532 -0.01479 3.13144 0.01310 0.00690 -3.11144 3.13697 -0.04321 -0.02201 3.08099 0.01310 -3.13472 3.13104 -0.01677 0.01733 3.14061 -3.08523 0.03805 3.12007 -0.01383 -0.01771 3.13157 0.00997 -3.13356 -3.13938 0.00027 3.13542 -0.00326 0.00078 -3.13790 -0.01776 3.13258 3.13010 -0.00275 0.00237 3.13522 -3.12077 0.01208 3.13907 -0.00159 -0.00053 -3.14119 -0.00157 -3.14156 3.13696 -0.00303 -0.00026 3.14148 3.14040 -0.00105 0.00128 -3.14046 3.14127 -0.00046 0.00000 -0.00007 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00000 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00014 -0.00006 -0.00008 -0.00003 -0.00002 0.00005 0.00011 -0.00011 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00009 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 -0.00001 -0.00022 -0.00015 0.00009 0.00016 0.00001 0.00003 -0.00008 -0.00007 -0.00007 0.00001 -0.00014 -0.00007 0.00002 -0.00006 0.00000 -0.00007 0.00000 -0.00013 0.00007 0.00000 0.00008 0.00027 0.00002 -0.00021 -0.00004 -0.00004 0.00003 0.00004 -0.00004 0.00006 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00009 0.00008 0.00001 0.00000 0.00002 0.00001 0.00016 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00005 -0.00011 -0.00042 -0.00003 0.00013 0.00006 0.00007 0.00019 -0.00004 -0.00017 -0.00005 0.00005 0.00000 0.00011 -0.00018 0.00007 0.00012 -0.00010 -0.00003 0.00007 -0.00008 0.00001 0.00013 -0.00009 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00012 -0.00016 0.00016 -0.00018 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00013 0.00003 -0.00016 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00050 0.00067 -0.00009 0.00064 -0.00064 0.00009 0.00008 0.00002 0.00087 0.00080 0.00339 0.00333 0.00342 0.00270 0.00264 0.00273 -0.00020 0.00007 -0.00097 -0.00071 -0.00047 -0.00048 0.00040 0.00040 0.00021 0.00069 -0.00030 0.00017 -0.00034 -0.00033 0.00018 0.00020 0.00043 -0.00003 0.00051 0.00005 -0.00093 -0.00120 -0.00126 -0.00102 -0.00129 -0.00134 -0.00010 -0.00037 0.00024 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00036 -0.00037 -0.00037 -0.00038 0.00016 -0.00002 0.00017 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00016 -0.00013 0.00002 0.00006 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 2.40281 2.41341 2.66063 1.86432 2.70728 2.69377 2.80608 2.68669 2.69798 2.65575 2.61439 1.96359 2.63306 2.83697 2.78367 2.68042 2.68188 2.07939 2.09443 2.07894 2.08964 2.09365 2.07944 2.66528 2.06412 2.66656 2.06909 2.85718 2.69327 2.68323 2.67359 2.07025 2.67249 2.07058 2.06970 2.67121 2.66043 2.06905 2.66508 2.07440 2.67385 2.06820 2.06985 1.97862 1.87501 2.00893 2.08455 1.90999 2.11137 2.20226 2.27239 1.97406 2.03592 1.89559 2.06070 2.32650 2.38743 1.99260 1.90286 2.20678 2.23724 1.83837 2.07510 2.10827 2.09969 1.91287 1.94986 1.88983 1.90403 1.89576 1.91074 1.93535 1.94747 1.89642 1.88302 1.91182 1.88907 2.08306 2.08544 2.11445 2.08752 2.08764 2.10737 2.15523 2.09499 2.03296 2.20791 2.02855 2.04670 2.10808 2.08066 2.09443 2.10293 2.08360 2.09651 2.08481 2.09956 2.09879 2.05598 2.10820 2.11900 2.12880 2.03139 2.12299 2.09212 2.09269 2.09837 2.08741 2.09687 2.09891 2.09234 2.08741 2.10344 -3.09372 0.04997 0.06538 2.86432 2.43412 -1.05013 -0.07422 3.04089 -2.40339 0.71171 0.96045 -1.15203 3.02569 -3.05197 1.11873 -0.98673 3.06979 -0.03143 0.29315 -2.80806 2.76091 -0.39783 -0.78408 2.34036 0.08256 -3.02887 -3.10445 0.06730 -0.00429 3.13337 -3.09914 0.03852 -3.05704 0.05545 0.11667 -3.05403 0.83182 -1.26780 2.93395 -2.34426 1.83930 -0.24214 0.00466 3.10493 -3.11508 -0.01482 3.13144 0.01310 0.00691 -3.11143 3.13695 -0.04321 -0.02203 3.08099 0.01311 -3.13473 3.13105 -0.01678 0.01735 3.14065 -3.08523 0.03807 3.11971 -0.01420 -0.01809 3.13119 0.01013 -3.13357 -3.13921 0.00027 3.13541 -0.00328 0.00077 -3.13792 -0.01778 3.13255 3.13011 -0.00276 0.00237 3.13523 -3.12080 0.01207 3.13891 -0.00172 -0.00051 -3.14113 -0.00155 -3.14155 3.13699 -0.00301 -0.00027 3.14150 3.14035 -0.00107 0.00127 -3.14050 3.14128 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000023 0.005914 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.136653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 9 15 20 41 5 7 11 9 10 8 15 31 8 12 9 13 14 25 26 27 28 29 30 17 32 18 33 16 20 21 19 34 19 35 36 22 23 37 24 38 24 39 40 1.2715 1.2772 1.4079 0.9866 1.4326 1.4253 1.4849 1.4218 1.4277 1.4054 1.3835 1.0391 1.3934 1.5012 1.473 1.4184 1.4192 1.1004 1.1083 1.1001 1.1058 1.108 1.1003 1.4104 1.0923 1.4111 1.0949 1.5119 1.4252 1.4199 1.4148 1.0955 1.4142 1.0957 1.0952 1.4135 1.4078 1.0949 1.4103 1.0977 1.4149 1.0944 1.0953 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 5 5 7 4 4 9 8 8 15 4 4 8 6 6 7 1 1 5 5 5 13 4 4 4 25 25 26 7 7 7 28 28 29 10 10 17 10 10 18 2 2 6 15 15 20 13 13 19 14 14 19 17 17 18 3 3 16 16 16 23 20 20 24 21 21 24 22 22 23 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 41 7 11 11 9 10 10 15 31 31 8 12 12 7 9 9 5 8 8 13 14 14 25 26 27 26 27 27 28 29 30 29 30 30 17 32 32 18 33 33 6 16 16 20 21 21 19 34 34 19 35 35 18 36 36 16 22 22 23 37 37 24 38 38 24 39 39 23 40 40 113.3636 107.4367 115.1273 119.4376 109.4265 120.969 126.1766 130.1878 113.1076 116.6592 108.6121 118.0665 133.2984 136.7837 114.1778 109.0218 126.4321 128.1901 105.3322 118.8907 120.7992 120.3028 109.5924 111.7237 108.2803 109.0912 108.6206 109.4782 110.8884 111.5748 108.6655 107.8797 109.5494 108.2321 119.3507 119.486 121.1496 119.6062 119.6143 120.742 123.4783 120.0322 116.4891 126.5059 116.225 117.2678 120.784 119.2134 120.0016 120.4891 119.3813 120.1212 119.4509 120.296 120.2512 117.8019 120.7901 121.408 121.9718 116.3879 121.64 119.8697 119.9047 120.2256 119.5992 120.1424 120.2584 119.8835 119.5991 120.5174 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 41 41 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 15 15 31 31 8 8 31 31 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 32 32 10 10 33 33 2 2 6 6 15 15 21 21 15 15 20 20 13 13 34 34 14 14 35 35 3 3 16 16 16 16 37 37 20 20 38 38 21 21 39 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 20 20 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 16 22 9 10 9 10 8 12 8 12 25 26 27 25 26 27 1 8 1 8 13 14 13 14 7 9 7 9 2 16 2 16 6 9 6 9 28 29 30 28 29 30 1 5 1 5 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 20 21 20 21 3 22 3 22 23 37 23 37 18 36 18 36 17 36 17 36 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 -177.2857 2.8245 3.7516 164.0768 139.5017 -60.1731 -4.2571 174.2291 -137.754 40.7322 54.8355 -66.1974 173.1633 -175.0197 63.9475 -56.6919 175.897 -1.8048 16.8522 -160.8496 158.2157 -22.7666 -44.9474 134.0702 4.718 -173.5808 -177.855 3.8463 -0.226 179.5475 -177.578 2.1956 -175.1797 3.1786 6.6558 -174.9858 47.7132 -72.5703 168.1749 -134.2582 105.4583 -13.7965 0.2731 177.9205 -178.4947 -0.8473 179.4182 0.7504 0.3955 -178.2723 179.735 -2.4759 -1.2612 176.5279 0.7503 -179.6061 179.3953 -0.9611 0.9929 179.9435 -176.7707 2.1799 178.7669 -0.7924 -1.0149 179.4257 0.5714 -179.5395 -179.8733 0.0157 179.6464 -0.1868 0.0449 -179.7883 -1.0178 179.4834 179.3414 -0.1575 0.1359 179.635 -178.8068 0.6922 179.8553 -0.0911 -0.0305 -179.9769 -0.0899 -179.9983 179.7345 -0.1739 -0.0146 179.9936 179.9316 -0.0601 0.0734 -179.9349 179.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873449 0.000000 4.552551 4.136104 0.000000 3.514628 4.383023 6.166265 0.000000 2.351401 4.832054 5.966943 1.441425 0.000000 3.017647 2.291447 2.657533 3.702330 3.667146 0.000000 3.516660 3.030611 5.048508 1.452267 2.306049 2.530329 0.000000 2.461137 2.813461 3.940069 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8.260308 1.511869 0.000000 4.307269 8.811142 7.781566 4.909362 3.739593 6.850381 6.035619 5.836745 4.456911 2.441776 5.231546 7.389421 1.410400 2.825826 8.205435 9.159575 0.000000 5.275120 8.644650 8.682437 4.328262 3.758412 7.149994 5.646743 5.923967 4.903099 2.446207 4.481900 6.725920 2.832132 1.411072 8.347889 9.531357 2.443188 0.000000 5.285366 9.344703 8.768498 5.153923 4.257472 7.586002 6.419917 6.459468 5.216142 2.829861 5.339917 7.645207 2.456300 2.452778 8.881161 9.942134 1.414796 1.414214 0.000000 4.713370 3.749891 1.407909 6.650401 6.347736 2.978329 5.561016 4.363017 4.976296 7.473819 7.881059 6.160360 7.747420 8.536372 2.623134 1.425241 9.012140 9.701865 9.923149 0.000000 6.331470 2.783658 3.708607 7.106489 7.289924 3.729268 5.755381 5.008176 6.137707 8.590162 8.204924 5.746356 9.190062 9.455879 2.489800 1.419899 10.522268 10.760399 11.252733 2.429349 0.000000 5.961527 4.892700 2.453114 8.063621 7.730514 4.390258 6.964173 5.776510 6.341358 8.814018 9.289385 7.495247 9.002530 9.887832 3.903312 2.475714 10.224285 11.014726 11.175652 1.413537 2.812953 0.000000 7.313863 4.190686 4.227034 8.442197 8.522505 4.931504 7.117557 6.277974 7.291120 9.780988 9.563146 7.152606 10.274876 10.693067 3.812273 2.472853 11.582458 11.959847 12.375331 2.819254 1.407824 2.445280 0.000000 7.154478 5.068708 3.736714 8.863090 8.714450 5.196545 7.640401 6.600301 7.377004 9.879512 10.048730 7.924122 10.189914 10.886664 4.366382 2.858651 11.446339 12.074606 12.339034 2.443913 2.439618 1.410306 1.414918 0.000000 5.072538 6.629582 7.971700 2.124039 2.696411 5.740507 3.421172 4.341420 4.036877 2.761098 1.100362 4.018869 3.867942 2.615225 6.693686 8.115852 4.621936 3.639464 4.533729 8.681223 9.156388 10.091057 10.500930 10.922315 0.000000 4.807687 5.774977 7.229114 2.156753 2.816322 4.993261 2.866302 3.731200 3.732525 3.521543 1.108315 3.328928 4.406760 3.998462 5.845813 7.228349 5.466257 5.138162 5.780990 7.836808 8.216707 9.218461 9.541267 9.990156 1.799145 0.000000 5.600296 5.593579 7.852074 2.107150 3.377772 5.334634 2.758876 4.048867 4.371063 4.040897 1.100146 2.677410 5.276149 3.990903 5.965868 7.462204 6.226462 5.185748 6.195172 8.285267 8.294717 9.683670 9.687360 10.314353 1.787228 1.803285 0.000000 5.656704 3.705391 6.918699 2.735980 4.080332 4.289121 2.158756 3.418570 4.425163 5.141294 3.090010 1.105789 6.453269 5.205024 4.426545 5.909831 7.572983 6.551106 7.625049 6.990532 6.479836 8.315078 7.883684 8.705846 3.946772 3.694180 2.486997 0.000000 5.548232 3.599692 6.645087 2.918855 4.127722 4.086158 2.168987 3.294037 4.347055 5.354504 2.910993 1.107960 6.469327 5.760575 4.234838 5.674564 7.706280 7.124071 7.997623 6.721390 6.266099 8.033213 7.649594 8.438664 3.986000 2.934671 2.491914 1.789594 0.000000 5.289440 2.017081 5.670489 3.406736 4.427695 3.148696 2.126451 2.819941 4.207380 5.752332 4.071154 1.100348 6.870796 6.199092 2.896067 4.321048 8.156642 7.605841 8.486632 5.515644 4.789483 6.777658 6.193429 7.064772 5.089407 4.316570 3.773929 1.802175 1.789190 0.000000 2.375355 3.240032 1.777675 4.268566 3.826150 1.039067 3.412812 2.049626 2.448624 4.963853 5.534224 4.432185 5.319712 6.062262 2.069684 2.559824 6.637262 7.248736 7.504993 2.529110 3.966293 3.905862 4.963237 4.937531 6.244041 5.547207 6.083663 5.252959 5.026037 4.186092 0.000000 2.504940 7.243264 5.885576 4.047190 2.662747 5.119964 4.808264 4.286101 2.854601 2.174893 4.620414 6.253502 1.092283 3.445957 6.500074 7.348434 2.185427 3.924234 3.451202 7.133086 8.736386 8.335656 9.748557 9.569348 4.460833 4.582741 5.694541 6.727947 6.525002 6.868975 4.800508 0.000000 4.749651 6.862292 7.784558 2.622019 2.705657 5.783609 3.876017 4.480317 3.930682 2.179145 2.935488 4.742945 3.448703 1.094911 6.795754 8.122720 3.919726 2.183914 3.447852 8.566272 9.215241 9.938623 10.502874 10.828416 2.388221 3.887921 3.399028 4.430959 5.234148 5.631359 6.153363 4.342779 0.000000 4.774796 9.565414 8.110348 5.864860 4.615775 7.485080 6.917343 6.585426 5.147659 3.431975 6.177921 8.308603 2.167407 3.921314 8.862356 9.702872 1.095526 3.437686 2.179872 9.413696 11.096746 10.549676 12.081739 11.831602 5.596288 6.291881 7.207074 8.564688 8.592550 9.037415 7.147821 2.510239 5.015010 0.000000 6.265864 9.287954 9.596197 4.983830 4.641635 7.964694 6.304402 6.719946 5.822334 3.436799 5.022925 7.235445 3.927781 2.169975 9.092417 10.316275 3.438695 1.095700 2.180778 10.558957 11.491714 11.876696 12.714654 12.890241 4.111374 5.781635 5.552473 6.903305 7.646524 8.136043 8.132614 5.019807 2.508631 4.347110 0.000000 6.282707 10.425038 9.736803 6.224570 5.352687 8.653499 7.505217 7.546974 6.288077 3.925092 6.337949 8.707917 3.447542 3.444869 9.951787 10.986100 2.182786 2.181783 1.095232 10.920982 12.303751 12.143937 13.405511 13.330910 5.463827 6.770801 7.156151 8.643981 9.050817 9.560097 8.537650 4.356977 4.353788 2.515097 2.515866 0.000000 6.758356 2.354944 4.566294 6.970697 7.367736 3.976389 5.566833 5.074432 6.363341 8.711505 7.975748 5.282193 9.453527 9.471570 2.601844 2.144022 10.798593 10.820385 11.433039 3.406326 1.094899 3.907360 2.190429 3.444436 8.968328 8.025423 7.923227 5.939485 5.771741 4.238643 4.462099 9.089787 9.116142 11.454609 11.487241 12.499747 0.000000 6.162336 5.874996 2.693887 8.653429 8.156794 5.060543 7.662448 6.389332 6.738824 9.131269 9.893224 8.332863 9.158634 10.256329 4.797906 3.465439 10.308885 11.297380 11.329586 2.179508 3.910652 1.097715 3.442286 2.180047 10.630859 9.796721 10.377919 9.162522 8.866197 7.690737 4.394419 8.425450 10.409182 10.527069 12.194431 12.250566 5.004962 0.000000 8.359829 4.811884 5.321415 9.272234 9.455546 5.879139 7.907851 7.180218 8.271701 10.739590 10.345791 7.777461 11.290942 11.603563 4.663892 3.459279 12.606713 12.892795 13.363634 3.913679 2.174207 3.438712 1.094440 2.181838 11.313953 10.331012 10.383019 8.455708 8.239569 6.756344 5.997741 10.789638 11.350711 13.132724 13.613433 14.400674 2.531803 4.349461 0.000000 8.109206 6.135549 4.620770 9.946866 9.761409 6.272281 8.733594 7.677441 8.405374 10.898046 11.135079 9.011855 11.151626 11.919069 5.461434 3.953951 12.381841 13.080933 13.302435 3.434374 3.436431 2.171328 2.185333 1.095319 12.003037 11.060578 11.408015 9.787829 9.513582 8.138487 5.959082 10.498526 11.882506 12.718966 13.903553 14.275424 4.360302 2.503916 2.522611 0.000000 3.895237 5.233804 0.986558 6.782555 6.063553 3.572761 6.034827 4.656657 4.648771 6.916723 8.030023 7.020561 6.836970 8.100018 3.964413 3.280466 7.967011 9.075182 9.024521 2.014237 4.440400 2.542059 4.715166 3.943598 8.646884 7.949941 8.665113 7.845071 7.569197 6.644344 2.626106 6.088796 8.377422 8.173794 10.016285 9.937369 5.382222 2.355634 5.795130 4.654958 0.000000 0.5648522 0.1097071 0.0943450 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13052 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.91D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 256 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.15998004145 -1083.93456983321 0.225410208237 -1084.48188000751 -0.547310174295 -1084.56327952857 -0.081399521064 -1084.62669428977 -0.063414761194 -1084.63496809078 -0.008273801009 -1084.63720565367 -0.002237562895 -1084.63740998406 -0.000204330394 -1084.63745258032 -0.000042596260 -1084.63765811160 -0.000205531271 -1084.63766495536 -0.000006843763 -1084.63766175191 0.000003203453 -1084.63766608667 -0.000004334769 -1084.63766619721 -0.000000110537 -1084.63766620157 -0.000000004359 -1084.63766620184 -0.000000000267 -1084.63766620186 -0.000000000021 -1084.63766620183 0.000000000028 -1084.63766620 18 1.080292832250e+03 -6.404658007351e+03 2.302549379111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. -7.15169246e-01 -7.91065339e-01 2.05726897e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012326467 0.043259940 0.071749346 0.008582372 0.006812179 -0.062793046 0.017861250 -0.008930306 0.024424065 -0.016802717 0.011485717 -0.010117457 0.002463452 -0.014219163 0.008772642 0.010916283 0.001662190 0.001574249 0.020448642 -0.002468949 0.007258139 0.004983098 0.007832298 0.008354852 0.007013208 -0.040680762 -0.073881990 -0.017127844 0.007045239 -0.007884631 0.008586883 -0.005762613 -0.003871354 -0.013113248 -0.004696122 -0.017978800 -0.006934232 0.007896272 0.001003474 -0.003791785 -0.005888568 -0.006060640 -0.003989869 -0.006697058 0.059926508 -0.003070442 0.002671591 -0.006148686 0.002440577 0.006477244 0.006839780 0.006606768 -0.006904636 -0.001056682 0.010003278 0.000891881 0.004959632 -0.005903638 0.002736169 -0.001123714 0.003202479 0.002017207 -0.010431661 0.002807699 -0.000554764 -0.001669078 -0.007404109 0.003424806 -0.006970817 -0.013030947 0.002534835 0.002381979 -0.002179991 -0.002032716 0.001699368 -0.003972245 0.002540450 0.001727195 0.000655080 0.000822455 0.000156049 -0.000573579 -0.001407074 0.001522048 0.005059560 -0.002127047 0.000181812 0.004898393 -0.003700664 0.004934725 -0.007753793 0.000058046 -0.003469123 0.000615184 -0.000867155 -0.001755889 -0.002709009 -0.002083261 -0.002311470 0.000726393 0.003109374 0.002143031 0.002692524 -0.003373592 -0.000675717 0.005164624 0.000195116 0.002191469 0.001308141 -0.001241293 0.002768586 -0.001519285 -0.001814186 0.007581163 -0.002854204 0.001488121 -0.002586876 -0.002687721 0.000342654 0.001097105 0.000709238 0.000146147 -0.002459587 0.073881990 0.014839689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.65847118084 -1084.65848610988 -0.000014929045 -1084.65848522586 0.000000884022 -1084.65848625321 -0.000001027347 -1084.65848626814 -0.000000014938 -1084.65848627775 -0.000000009605 -1084.65848627843 -0.000000000681 -1084.65848627848 -0.000000000052 -1084.65848627846 0.000000000022 -1084.65848628 9 1.079437905955e+03 -6.383584347125e+03 2.292459621749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814661 -18.730305 -18.725876 -14.074942 -14.073147 -14.027330 -10.000470 -9.994621 -9.986975 -9.957843 -9.957573 -9.944377 -9.942795 -9.925758 -9.921763 -9.921437 -9.912894 -9.912390 -9.910523 -9.909848 -9.909601 -9.907916 -9.907115 -9.888727 -0.991839 -0.980197 -0.938869 -0.922525 -0.848809 -0.813585 -0.786540 -0.768375 -0.738113 -0.700542 -0.686439 -0.682911 -0.680804 -0.647760 -0.633020 -0.598573 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0.354651 0.358463 0.359580 0.365702 0.372500 0.375979 0.376743 0.377874 0.382053 0.386120 0.391228 0.393223 0.397698 0.406004 0.408830 0.414412 0.419684 0.427356 0.431780 0.437293 0.442190 0.447123 0.450372 0.462259 0.473948 0.486729 0.491986 0.496854 0.503534 0.514739 0.520514 0.530504 0.534330 0.556484 0.576134 0.586462 0.593075 0.602473 0.606262 0.610049 0.623515 0.628515 0.640490 0.651591 0.654801 0.663993 0.692481 0.699226 0.709833 0.714468 0.722645 0.741875 0.747624 0.766706 0.782196 0.791771 0.817686 0.825464 0.843460 0.860993 0.879113 0.894977 0.904569 0.909908 0.913941 0.935599 0.941554 0.949917 0.961236 0.967624 0.972860 0.986822 0.995721 1.007827 1.022663 1.033448 1.045936 1.076927 1.081553 1.096689 1.105637 1.114851 1.125411 1.128808 1.135457 1.148608 1.161789 1.183649 1.189506 1.204869 1.241342 1.255059 1.269926 1.301986 1.323299 1.337139 1.376925 1.431935 1.466225 1.478082 1.496967 1.549907 1.695994 1.731144 1.746174 22.281250 22.300116 22.382070 22.502223 22.536236 22.542295 22.554769 22.564653 22.575733 22.587992 22.628868 22.646247 22.658280 22.674697 22.677840 22.722815 22.766959 22.767404 31.482592 31.525278 31.543114 41.500369 41.576744 41.582344 29.116724 29.117793 29.117430 22.047487 22.044861 22.043682 15.957272 15.955210 15.956116 15.956459 15.956358 15.953908 15.956752 15.953368 15.954902 15.955829 15.954756 15.955937 15.954300 15.955830 15.955664 15.956189 15.954557 15.954808 2.573628 1.932350 2.430383 2.539543 2.166557 1.861356 1.571170 1.655698 1.659701 1.644832 1.607304 1.735319 1.618626 1.677560 1.659134 1.679190 1.693539 1.679072 1.504040 1.559462 1.564472 1.469903 1.460289 1.553614 1.553975 1.378613 1.359973 1.439796 1.368816 1.331183 1.580394 1.387018 1.266423 1.265381 1.345471 1.326138 1.201032 1.223604 1.448534 1.692582 1.327886 1.915242 1.535704 1.988405 1.435482 1.214594 1.500920 1.525084 1.390908 1.670385 1.694886 1.644804 1.518562 1.461284 1.410929 1.179290 1.646021 2.316756 2.391483 1.655720 1.942742 1.694375 1.713378 1.398608 1.585387 1.755007 1.950058 1.530920 2.405231 2.141887 1.650040 1.683522 1.298795 1.525380 1.660997 1.728645 1.686096 1.152432 1.313749 1.262254 1.165355 1.247083 1.246773 1.110626 1.641905 1.657479 1.342917 2.162892 1.837109 1.533377 1.461238 2.025246 1.519277 1.468538 1.148986 1.519826 1.180132 1.841128 1.169762 1.283879 1.635905 1.417488 1.514713 1.470466 1.322544 1.589945 1.584132 1.511008 1.436705 1.642754 1.786744 1.465599 1.922240 1.354795 1.625347 1.385882 2.167614 2.186945 1.694108 1.743316 1.743163 1.710409 1.785548 1.794697 1.811877 1.824061 1.730932 1.621022 1.780937 1.643138 1.544706 2.048433 1.780899 1.744281 1.662914 1.995658 1.885486 1.708929 1.871097 2.044492 2.025183 2.223206 2.194262 2.620811 2.048748 2.089288 2.240056 1.910028 2.165169 2.378956 1.842804 2.251552 2.071361 1.755873 2.464072 2.248807 2.031132 2.755716 2.202853 2.782486 2.874741 2.143139 2.944767 2.420475 2.077121 1.977639 2.267323 2.635465 2.822499 2.640747 2.485191 2.333975 2.394088 2.459848 2.398360 2.582082 2.912839 2.647088 2.626827 2.545557 2.942908 2.765389 2.850688 2.905737 2.935779 2.877093 2.837171 2.783653 2.896420 3.003617 2.846713 2.862532 2.873964 2.949574 2.846408 2.876337 2.934326 2.811088 2.815483 2.727916 2.684217 2.772960 2.749108 2.730779 2.821531 2.698682 2.839760 2.770071 2.641910 2.736364 2.785204 3.050615 2.673862 2.790688 2.781410 2.737272 2.734982 2.992529 3.840517 3.326102 3.512771 3.428144 4.125073 5.091063 5.107226 5.189851 57.409428 57.408709 57.411345 57.407525 57.408274 57.395377 57.405588 57.405812 57.405598 57.402672 57.392088 57.391450 57.396069 57.396211 57.393475 57.391272 57.381471 57.382265 80.086891 80.060158 80.066945 105.845276 105.844551 105.842864 1.079437905955D+03 PT22529.300S Sat Nov 4 06:47:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.214000 -0.259027 -0.476918 -0.172082 -0.277327 -0.433970 0.391016 0.023680 0.087627 0.432898 -0.640125 -0.796829 -0.353895 -0.383999 0.141477 0.084021 -0.228414 -0.216571 -0.255470 0.242776 -0.304170 -0.412912 -0.258647 -0.193399 0.262286 0.246643 0.227485 0.242890 0.216587 0.314075 0.372691 0.283604 0.266850 0.230407 0.228808 0.231701 0.277289 0.227339 0.236916 0.233705 0.374985 0.00000 -14.02733 -10.00047 -9.99462 -9.98697 -9.95784 -9.95757 -9.94438 -9.94280 -9.92576 -9.92176 -9.92144 -9.91289 -9.91239 -9.91052 -9.90985 -9.90960 -9.90792 -9.90711 -9.88873 -0.99184 -0.98020 -0.93887 -0.92252 -0.84881 -0.81358 -0.78654 -0.76838 -0.73811 -0.70054 -0.68644 -0.68291 -0.68080 -0.64776 -0.63302 -0.59857 -0.58064 -0.56420 -0.56266 -0.54893 -0.52732 -0.51053 -0.50288 -0.47891 -0.47700 -0.45253 -0.44396 -0.43597 -0.42807 -0.42103 -0.41122 -0.40428 -0.39173 -0.39015 -0.38842 -0.38692 -0.37833 -0.37751 -0.36685 -0.36353 -0.36269 -0.35336 -0.35187 -0.34116 -0.33135 -0.32905 -0.32156 -0.32026 -0.30925 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000201256 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28995.inp" -scrdir="/scratch/" chk=000201256-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 000201256 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000042 0.091286 0.026963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.890786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.0283387448 274 644 274 85 85 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 41 41 41 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 0 306.2108999999998 AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.131343 0.000000 3.528077 4.253883 0.000000 3.559447 4.655189 6.034216 0.000000 2.405345 5.209106 5.466566 1.432588 0.000000 2.848827 2.344045 2.642707 3.686818 3.593949 0.000000 3.567623 3.241478 5.175248 1.425341 2.303831 2.602077 0.000000 2.470324 2.994887 3.825965 2.289282 2.301956 1.405383 1.393376 0.000000 1.271510 4.424469 4.047052 2.330000 1.421845 2.416737 2.334348 1.473015 0.000000 3.039190 6.577837 6.458422 2.489112 1.427729 4.886323 3.644211 3.672001 2.540981 0.000000 4.737018 5.642958 7.286160 1.484905 2.462488 4.926655 2.513354 3.564197 3.574690 3.081642 0.000000 5.025632 2.982918 6.084565 2.509737 3.712673 3.451635 1.501227 2.657866 3.819929 4.966018 3.003140 0.000000 3.042704 7.467107 6.561178 3.742708 2.450946 5.495040 4.750477 4.476871 3.091610 1.418416 4.234746 6.151287 0.000000 4.303971 7.262550 7.605808 2.931655 2.475377 5.859593 4.238586 4.584830 3.702931 1.419192 3.262684 5.328648 2.461181 0.000000 4.213195 1.277192 2.981506 4.631103 4.824553 1.383460 3.316202 2.529495 3.763467 6.156664 5.776921 3.608862 6.853631 7.017656 0.000000 4.930292 2.418634 2.425973 6.049772 6.054166 2.462832 4.789875 3.831248 4.822525 7.316096 7.223279 5.104510 7.833751 8.260308 1.511868 0.000000 4.307269 8.811142 7.781566 4.909362 3.739593 6.850381 6.035620 5.836745 4.456911 2.441776 5.231547 7.389421 1.410401 2.825826 8.205435 9.159574 0.000000 5.275120 8.644650 8.682438 4.328262 3.758412 7.149994 5.646744 5.923967 4.903099 2.446206 4.481900 6.725920 2.832132 1.411072 8.347889 9.531357 2.443188 0.000000 5.285366 9.344703 8.768498 5.153922 4.257472 7.586002 6.419917 6.459468 5.216141 2.829861 5.339917 7.645207 2.456300 2.452777 8.881160 9.942133 1.414795 1.414214 0.000000 4.713370 3.749892 1.407909 6.650402 6.347736 2.978329 5.561016 4.363017 4.976296 7.473820 7.881060 6.160360 7.747420 8.536372 2.623134 1.425241 9.012140 9.701866 9.923149 0.000000 6.331469 2.783658 3.708607 7.106488 7.289923 3.729268 5.755380 5.008176 6.137706 8.590162 8.204924 5.746355 9.190061 9.455879 2.489799 1.419899 10.522268 10.760399 11.252732 2.429349 0.000000 5.961528 4.892700 2.453114 8.063622 7.730515 4.390258 6.964173 5.776511 6.341359 8.814019 9.289385 7.495247 9.002530 9.887833 3.903312 2.475715 10.224286 11.014727 11.175652 1.413537 2.812953 0.000000 7.313863 4.190686 4.227034 8.442197 8.522504 4.931504 7.117557 6.277974 7.291120 9.780988 9.563146 7.152605 10.274875 10.693068 3.812273 2.472853 11.582458 11.959847 12.375330 2.819254 1.407825 2.445279 0.000000 7.154477 5.068709 3.736714 8.863091 8.714450 5.196545 7.640402 6.600301 7.377004 9.879512 10.048730 7.924122 10.189914 10.886665 4.366382 2.858651 11.446339 12.074606 12.339034 2.443912 2.439618 1.410305 1.414918 0.000000 5.072538 6.629582 7.971700 2.124039 2.696411 5.740507 3.421172 4.341420 4.036877 2.761097 1.100363 4.018870 3.867942 2.615225 6.693686 8.115852 4.621936 3.639464 4.533729 8.681224 9.156388 10.091058 10.500930 10.922315 0.000000 4.807687 5.774977 7.229115 2.156754 2.816323 4.993261 2.866303 3.731201 3.732526 3.521543 1.108314 3.328929 4.406760 3.998462 5.845813 7.228349 5.466257 5.138162 5.780990 7.836809 8.216707 9.218462 9.541267 9.990156 1.799145 0.000000 5.600296 5.593578 7.852074 2.107150 3.377773 5.334634 2.758876 4.048867 4.371063 4.040897 1.100147 2.677410 5.276150 3.990904 5.965867 7.462203 6.226463 5.185749 6.195173 8.285267 8.294717 9.683670 9.687359 10.314353 1.787228 1.803285 0.000000 5.656703 3.705391 6.918699 2.735980 4.080332 4.289121 2.158756 3.418570 4.425163 5.141294 3.090010 1.105789 6.453269 5.205025 4.426545 5.909831 7.572984 6.551106 7.625048 6.990533 6.479836 8.315078 7.883684 8.705846 3.946772 3.694179 2.486996 0.000000 5.548231 3.599692 6.645087 2.918855 4.127721 4.086158 2.168987 3.294038 4.347055 5.354504 2.910993 1.107960 6.469327 5.760575 4.234838 5.674564 7.706280 7.124070 7.997623 6.721391 6.266099 8.033214 7.649594 8.438664 3.986000 2.934671 2.491913 1.789593 0.000000 5.289440 2.017081 5.670489 3.406736 4.427694 3.148696 2.126450 2.819942 4.207380 5.752331 4.071154 1.100348 6.870796 6.199092 2.896067 4.321048 8.156642 7.605841 8.486632 5.515645 4.789483 6.777658 6.193429 7.064772 5.089407 4.316570 3.773928 1.802175 1.789190 0.000000 2.375354 3.240032 1.777675 4.268566 3.826149 1.039066 3.412812 2.049625 2.448624 4.963853 5.534224 4.432184 5.319712 6.062262 2.069683 2.559824 6.637262 7.248736 7.504992 2.529111 3.966293 3.905863 4.963237 4.937532 6.244041 5.547207 6.083663 5.252959 5.026036 4.186092 0.000000 2.504940 7.243263 5.885575 4.047190 2.662747 5.119963 4.808265 4.286100 2.854601 2.174893 4.620414 6.253502 1.092283 3.445957 6.500073 7.348433 2.185428 3.924235 3.451202 7.133086 8.736385 8.335657 9.748556 9.569347 4.460833 4.582741 5.694542 6.727947 6.525002 6.868975 4.800507 0.000000 4.749650 6.862291 7.784558 2.622019 2.705656 5.783609 3.876017 4.480317 3.930681 2.179144 2.935488 4.742945 3.448703 1.094911 6.795753 8.122719 3.919726 2.183914 3.447851 8.566273 9.215241 9.938623 10.502874 10.828416 2.388221 3.887921 3.399028 4.430959 5.234147 5.631359 6.153363 4.342779 0.000000 4.774796 9.565413 8.110347 5.864860 4.615775 7.485079 6.917343 6.585426 5.147659 3.431975 6.177921 8.308603 2.167407 3.921314 8.862356 9.702872 1.095526 3.437686 2.179872 9.413696 11.096746 10.549677 12.081739 11.831602 5.596288 6.291881 7.207075 8.564688 8.592549 9.037414 7.147820 2.510239 5.015009 0.000000 6.265864 9.287954 9.596197 4.983830 4.641635 7.964693 6.304402 6.719946 5.822333 3.436799 5.022925 7.235444 3.927781 2.169974 9.092416 10.316275 3.438695 1.095700 2.180778 10.558958 11.491713 11.876696 12.714654 12.890241 4.111373 5.781635 5.552473 6.903304 7.646523 8.136042 8.132614 5.019808 2.508631 4.347111 0.000000 6.282707 10.425039 9.736803 6.224570 5.352687 8.653499 7.505218 7.546974 6.288077 3.925092 6.337950 8.707918 3.447543 3.444869 9.951788 10.986100 2.182787 2.181783 1.095233 10.920983 12.303751 12.143938 13.405512 13.330911 5.463828 6.770802 7.156152 8.643981 9.050817 9.560097 8.537651 4.356978 4.353788 2.515098 2.515867 0.000000 6.758356 2.354944 4.566293 6.970697 7.367735 3.976389 5.566832 5.074432 6.363341 8.711505 7.975748 5.282193 9.453527 9.471570 2.601845 2.144022 10.798593 10.820385 11.433039 3.406327 1.094899 3.907360 2.190429 3.444436 8.968328 8.025423 7.923226 5.939485 5.771741 4.238643 4.462099 9.089787 9.116142 11.454609 11.487240 12.499748 0.000000 6.162336 5.874996 2.693886 8.653429 8.156794 5.060543 7.662448 6.389331 6.738824 9.131269 9.893224 8.332862 9.158634 10.256329 4.797905 3.465439 10.308884 11.297380 11.329585 2.179507 3.910652 1.097715 3.442286 2.180047 10.630858 9.796721 10.377919 9.162522 8.866196 7.690736 4.394419 8.425449 10.409181 10.527069 12.194431 12.250567 5.004962 0.000000 8.359828 4.811885 5.321415 9.272235 9.455546 5.879139 7.907851 7.180218 8.271702 10.739591 10.345791 7.777460 11.290942 11.603564 4.663892 3.459279 12.606713 12.892795 13.363634 3.913679 2.174207 3.438712 1.094441 2.181838 11.313954 10.331013 10.383019 8.455708 8.239569 6.756344 5.997742 10.789638 11.350711 13.132724 13.613433 14.400675 2.531803 4.349461 0.000000 8.109206 6.135549 4.620770 9.946866 9.761409 6.272281 8.733594 7.677441 8.405374 10.898046 11.135079 9.011855 11.151626 11.919069 5.461434 3.953951 12.381841 13.080933 13.302435 3.434374 3.436431 2.171327 2.185333 1.095319 12.003038 11.060578 11.408015 9.787830 9.513582 8.138487 5.959083 10.498526 11.882506 12.718966 13.903553 14.275425 4.360302 2.503916 2.522610 0.000000 3.895236 5.233805 0.986559 6.782555 6.063553 3.572762 6.034828 4.656657 4.648771 6.916722 8.030023 7.020561 6.836970 8.100018 3.964413 3.280467 7.967011 9.075182 9.024520 2.014237 4.440400 2.542060 4.715167 3.943598 8.646884 7.949941 8.665113 7.845071 7.569197 6.644345 2.626107 6.088795 8.377422 8.173793 10.016285 9.937369 5.382222 2.355634 5.795131 4.654959 0.000000 C18H17N3O3 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 0 306.2108999999998 AuxInfo=1/0/N:12,11,19,17,18,23,24,13,14,21,22,7,10,16,20,8,15,9,6,4,5,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41O1O1ONNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s1s5s8;s5;s4;s7;s10;s10;s2s6;s15;s13;s14;s17s18;s3s16;s16;s20;s21;s22s23;s11;s11;s11;s12;s12;s12;s6;s13;s14;s17;s18;s19;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648522 0.1097071 0.0943450 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= 15931 NPrTT= 82365 LenC2= 13052 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.91D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 256 256 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.18081508758 -1083.47930133241 0.701513755172 -1084.27081643701 -0.791515104599 -1084.62047018046 -0.349653743446 -1084.64161566123 -0.021145480768 -1084.65760622059 -0.015990559366 -1084.65833183888 -0.000725618293 -1084.65843482714 -0.000102988253 -1084.65846898295 -0.000034155817 -1084.65847659712 -0.000007614160 -1084.65854569050 -0.000069093385 -1084.65855246603 -0.000006775532 -1084.65854971106 0.000002754969 -1084.65855304770 -0.000003336635 -1084.65855317919 -0.000000131497 -1084.65855318301 -0.000000003816 -1084.65855318303 -0.000000000018 -1084.65855318314 -0.000000000109 -1084.65855318315 -0.000000000015 -1084.65855318 19 1.079437501601e+03 -6.383583428703e+03 2.292459035174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 9.20D+02 1.89D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.98D+02 3.54D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D+00 7.02D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.10D-04 2.18D-03. 98 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.17D-07 2.35D-05. 14 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.88D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.90D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 606 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.044 0.623 247.605 -4.197 15.968 115.798 646.076 -12.714 554.363 -15.680 65.203 200.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5460.600S Sat Nov 4 07:10:21 2017 -18.81467 -18.73030 -18.72588 -14.07493 -14.07315 -14.02733 -10.00048 -9.99462 -9.98699 -9.95785 -9.95758 -9.94439 -9.94280 -9.92577 -9.92177 -9.92145 -9.91291 -9.91240 -9.91054 -9.90985 -9.90961 -9.90792 -9.90712 -9.88873 -0.99184 -0.98020 -0.93887 -0.92252 -0.84881 -0.81359 -0.78655 -0.76838 -0.73811 -0.70055 -0.68644 -0.68291 -0.68081 -0.64776 -0.63302 -0.59858 -0.58065 -0.56420 -0.56267 -0.54893 -0.52733 -0.51054 -0.50288 -0.47892 -0.47700 -0.45254 -0.44396 -0.43597 -0.42807 -0.42103 -0.41122 -0.40429 -0.39173 -0.39015 -0.38842 -0.38693 -0.37833 -0.37752 -0.36685 -0.36353 -0.36270 -0.35336 -0.35187 -0.34116 -0.33135 -0.32905 -0.32156 -0.32026 -0.30926 -0.30580 -0.30412 -0.28800 -0.27602 -0.24306 -0.23244 -0.23135 -0.21312 -0.20816 -0.20153 -0.19533 -0.17036 -0.07562 -0.05615 -0.04133 -0.03855 -0.02662 0.00899 0.01778 0.05727 0.06430 0.08056 0.08375 0.08980 0.09162 0.10256 0.11206 0.11560 0.12442 0.12700 0.12878 0.13307 0.13545 0.13698 0.14511 0.14920 0.15766 0.15857 0.16243 0.16393 0.17120 0.18047 0.19236 0.19562 0.19791 0.20825 0.21395 0.21768 0.22082 0.22853 0.23374 0.23869 0.24685 0.25246 0.25905 0.26519 0.27174 0.27715 0.27754 0.28005 0.28466 0.28653 0.29387 0.30350 0.31083 0.31954 0.32590 0.33123 0.33429 0.34111 0.34533 0.34979 0.35462 0.35846 0.35957 0.36570 0.37250 0.37601 0.37671 0.37786 0.38202 0.38610 0.39121 0.39320 0.39756 0.40595 0.40885 0.41442 0.41965 0.42735 0.43178 0.43726 0.44218 0.44710 0.45037 0.46224 0.47394 0.48673 0.49198 0.49687 0.50352 0.51472 0.52052 0.53048 0.53434 0.55647 0.57614 0.58647 0.59307 0.60248 0.60626 0.61004 0.62352 0.62851 0.64049 0.65160 0.65470 0.66396 0.69246 0.69922 0.70983 0.71445 0.72266 0.74187 0.74763 0.76671 0.78221 0.79176 0.81768 0.82546 0.84347 0.86100 0.87911 0.89498 0.90457 0.90989 0.91394 0.93559 0.94154 0.94990 0.96123 0.96762 0.97281 0.98682 0.99568 1.00781 1.02268 1.03338 1.04593 1.07689 1.08155 1.09668 1.10560 1.11482 1.12540 1.12877 1.13544 1.14860 1.16176 1.18364 1.18951 1.20483 1.24133 1.25504 1.26991 1.30198 1.32332 1.33714 1.37691 1.43192 1.46619 1.47808 1.49697 1.54992 1.69600 1.73113 1.74617 22.28124 22.30011 22.38207 22.50221 22.53623 22.54229 22.55476 22.56464 22.57573 22.58798 22.62886 22.64624 22.65827 22.67469 22.67783 22.72281 22.76695 22.76739 31.48259 31.52527 31.54311 41.50036 41.57674 41.58235 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282126 -0.304605 -0.509456 -0.128994 -0.257280 -0.429256 0.347592 0.032608 0.055473 0.450113 -0.652690 -0.804796 -0.360996 -0.384788 0.127573 0.089839 -0.215518 -0.211473 -0.251377 0.241784 -0.297058 -0.388893 -0.255925 -0.199776 0.268168 0.239488 0.254557 0.229009 0.230799 0.341214 0.442471 0.282935 0.264544 0.228110 0.227891 0.230060 0.281818 0.219951 0.233425 0.231797 0.383787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.282126 -0.304605 -0.125669 -0.128994 -0.257280 0.013215 0.347592 0.032608 0.055473 0.450113 0.109524 -0.003774 -0.078061 -0.120244 0.127573 0.089839 0.012593 0.016418 -0.021317 0.241784 -0.015240 -0.168943 -0.022500 0.032020 0.00000 -3.16369394e-01 -2.03538558e-01 -4.42133391e-01 3.94043735e+02 6.23256126e-01 2.47605154e+02 -4.19668943e+00 1.59682421e+01 1.15797539e+02 -7.7723 -0.0009 -0.0005 -0.0005 0.5289 3.2011 16.6803 28.1955 49.4970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5404 28.1722 49.4948 52.0239 62.4060 86.8762 106.8598 124.5174 145.4621 167.3695 175.2670 193.0696 202.0338 227.5795 247.3930 259.2741 272.4380 295.1537 303.1282 324.3232 346.6548 374.0954 388.5660 408.2740 409.2281 432.9670 446.0541 500.3917 506.1524 527.6716 538.3163 567.8465 576.5431 613.3172 616.9625 626.9040 648.2673 669.1158 693.3400 707.8357 723.2139 751.4627 762.8469 766.2639 791.7509 814.5573 843.0231 856.1257 878.7781 898.0899 911.1203 918.0734 957.0974 971.8623 986.0057 990.9442 999.0374 1011.2752 1034.3603 1036.5131 1052.5693 1059.2919 1071.5744 1078.0688 1094.8153 1105.3182 1130.0303 1142.7258 1170.4746 1172.2346 1179.3587 1186.8794 1199.1715 1225.1992 1267.6660 1289.5661 1300.0354 1320.1282 1341.2205 1363.5949 1385.3746 1390.9252 1400.2761 1432.4165 1435.0445 1445.0096 1457.7710 1473.4819 1479.6681 1484.7757 1486.9351 1497.7258 1554.5322 1574.1833 1589.8615 1603.3224 1608.9772 1617.5509 1626.6225 1649.0422 2964.8032 2970.4068 3045.6089 3086.8104 3097.8232 3117.3396 3129.1270 3130.2293 3139.6693 3141.7883 3153.7976 3155.4491 3166.2654 3171.6198 3188.6560 3260.0933 3615.8605 5.4056 5.6185 7.1776 4.3230 4.8882 4.6973 4.9901 4.4779 2.6310 4.4535 1.2923 5.8631 5.0859 1.3248 3.6291 3.8076 4.6598 3.5396 6.6916 1.1135 3.7960 5.8057 5.3722 4.9544 3.2743 4.8907 3.8315 3.4102 5.3914 3.6819 7.0296 5.3238 5.7118 6.3374 6.8585 5.4192 5.8166 4.3415 2.7578 3.7769 7.4783 2.7487 1.7317 1.6341 5.3403 6.2782 1.2574 1.4395 6.4246 1.1462 1.8688 1.9537 1.3521 1.3642 4.2731 1.4387 1.3317 3.5538 2.1219 2.1494 1.4574 2.6276 2.5303 1.9528 2.0078 1.8060 1.9233 1.2949 1.0791 1.0519 2.4306 1.3195 3.0000 3.0341 3.7047 1.6196 3.1354 1.4859 3.6322 4.0126 8.5528 7.8367 1.3222 1.2027 2.4197 2.1888 1.0917 1.0924 2.4896 1.6515 1.3289 1.0690 4.8510 2.8030 6.3675 7.4134 5.7254 6.5800 4.5505 5.4479 1.0386 1.0442 1.0958 1.0892 1.0989 1.0885 1.0861 1.1001 1.0893 1.0885 1.0941 1.0931 1.0995 1.1001 1.0962 1.0800 1.0667 0.0009 0.0026 0.0104 0.0069 0.0112 0.0209 0.0336 0.0409 0.0328 0.0735 0.0234 0.1288 0.1223 0.0404 0.1309 0.1508 0.2038 0.1817 0.3623 0.0690 0.2688 0.4787 0.4779 0.4866 0.3231 0.5402 0.4492 0.5031 0.8138 0.6040 1.2002 1.0114 1.1186 1.4045 1.5382 1.2548 1.4402 1.1452 0.7811 1.1149 2.3045 0.9145 0.5937 0.5653 1.9724 2.4543 0.5265 0.6216 2.9232 0.5447 0.9140 0.9702 0.7297 0.7592 2.4476 0.8323 0.7831 2.1413 1.3376 1.3606 0.9513 1.7372 1.7118 1.3372 1.4179 1.3000 1.4470 0.9963 0.8711 0.8516 1.9919 1.0952 2.5418 2.6835 3.5077 1.5869 3.1222 1.5257 3.8496 4.3959 9.6715 8.9328 1.5275 1.4539 2.9359 2.6927 1.3669 1.3974 3.2115 2.1451 1.7311 1.4129 6.9069 4.0925 9.4828 11.2282 8.7328 10.1435 7.0939 8.7286 5.3789 5.4285 5.9886 6.1150 6.2132 6.2325 6.2659 6.3511 6.3266 6.3302 6.4116 6.4124 6.4942 6.5198 6.5668 6.7627 8.2169 1.9153 6.2084 0.7869 0.8209 5.2471 0.3779 2.0666 1.2543 4.9247 0.9988 0.9408 3.0732 10.7887 1.5148 1.4774 2.0486 2.9456 21.1626 1.5265 139.8922 8.3504 4.5904 6.2133 4.2986 3.3484 12.3731 4.5500 10.6204 12.9125 13.7928 14.1065 29.5318 5.5995 3.1010 42.7480 17.9787 8.8264 15.1815 15.0905 42.2932 14.5212 33.7749 61.6273 60.1276 14.5163 10.1787 0.9919 1.1088 11.1649 98.9375 6.5702 6.3012 1.9766 0.8434 0.5093 0.5650 0.8452 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