Gaussian 09 GINC-KIMIK2021 CBGUSER 000131448 EM64L-G09RevD.01 16-Jul-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 298.2334999999998 0 1 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23857.inp" -scrdir="/scratch/" chk=000131448.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 000131448 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 16 14 14 14 12 12 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 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 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 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 24 24 24 11 24 5 12 25 6 13 26 23 6 7 8 9 11 10 14 12 15 13 16 14 17 18 23 19 27 20 28 21 29 22 30 21 31 22 32 33 34 35 36 37 1.3634 1.4256 1.3521 1.3877 1.0119 1.3522 1.3877 1.0119 1.1689 1.3881 1.427 1.4269 1.4695 1.4053 1.4697 1.4052 1.4338 1.4151 1.4338 1.4149 1.402 1.4025 1.4026 1.422 1.3983 1.0866 1.3982 1.0855 1.3968 1.0859 1.3969 1.0858 1.3904 1.0868 1.3902 1.0868 1.087 1.0871 1.0943 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 12 6 6 13 2 2 6 3 3 5 5 5 9 6 6 10 7 7 12 8 8 13 1 1 7 2 2 9 3 3 10 8 8 11 9 9 19 10 10 20 12 12 21 13 13 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 35 35 36 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 24 12 25 25 13 26 26 6 7 7 5 8 8 9 11 11 10 14 14 12 15 15 13 16 16 7 14 14 9 17 17 10 18 18 11 23 23 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 35 36 37 36 37 37 116.985 100.71 129.4645 129.8255 100.7086 129.4651 129.8263 121.4225 123.055 115.5225 121.4186 123.0549 115.5265 94.9256 128.8402 136.2342 94.9283 128.8465 136.2252 111.0965 131.1933 117.7102 111.0859 131.1938 117.7203 122.3813 121.9843 115.6343 110.2129 128.2404 121.5467 110.2223 128.2436 121.534 115.63 121.0716 123.2983 120.2566 120.5843 119.1587 120.2604 121.1738 118.5658 118.6652 120.9479 120.387 118.6619 120.945 120.393 120.7686 119.5133 119.7181 120.7631 119.5226 119.7143 121.0528 119.3826 119.5646 121.0603 119.3706 119.5692 110.5005 110.9046 108.2453 109.8971 108.6136 108.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 4 4 23 23 14 14 16 16 -1 -2 179.9985 estimate D2E/DX2|estimate D2E/DX2 180.0044 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 24 24 11 11 11 12 12 25 25 5 5 25 25 13 13 26 26 6 6 26 26 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 12 12 8 8 16 16 8 8 13 13 1 1 7 7 2 2 9 9 3 3 10 10 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 24 24 24 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 14 35 36 37 6 7 6 7 9 17 9 17 5 8 5 8 10 18 10 18 3 8 3 8 9 11 9 11 10 14 10 14 12 15 12 15 1 14 1 14 13 16 13 16 11 23 11 23 2 17 2 17 19 27 19 27 3 18 3 18 20 28 20 28 8 23 8 23 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 89.8992 -89.9948 65.8702 -56.254 -175.3098 -179.9962 0.0089 0.0026 -179.9923 -0.0147 -179.9831 179.9865 0.0181 -179.9997 0.004 0.0053 -179.991 0.0045 -179.9844 179.9995 0.0106 0.0026 179.9991 179.9978 -0.0056 0.0007 179.9996 -179.9945 0.0044 -0.0099 -179.9928 179.9936 0.0108 -0.0102 -179.995 179.9911 0.0063 -179.9065 -0.0062 0.0919 179.9922 0.0114 -179.9987 179.9921 -0.018 -0.0126 -179.9487 -179.9879 0.076 0.0171 179.988 -179.9959 -0.025 179.997 0.2136 0.013 -179.7704 -0.0111 179.9787 179.9975 -0.0128 -179.9852 0.0178 0.0042 -179.9928 179.9097 -0.1557 0.0091 179.9436 179.9906 -0.0271 0.0254 -179.9923 179.9968 -0.0104 0.0091 -179.9982 -0.0021 -179.9466 179.7844 -0.1601 0.0079 179.9991 -179.995 -0.0038 -0.0137 179.9823 -179.9961 -0.0001 0.0033 -179.9987 -179.9894 0.0086 0.0022 -179.9938 179.9466 -0.0494 -0.0119 179.9901 179.9969 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76009 LenC2= 12608 LenP2D= 40623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.87D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.01179 0.01396 0.01524 0.01549 0.01642 0.01683 0.01794 0.01858 0.01866 0.01974 0.01998 0.02012 0.02038 0.02045 0.02051 0.02088 0.02089 0.02098 0.02126 0.02145 0.02149 0.02152 0.02155 0.02163 0.02174 0.02175 0.02274 0.02479 0.02720 0.03005 0.08643 0.08939 0.10019 0.10830 0.14376 0.15427 0.15932 0.15992 0.15993 0.16000 0.16000 0.16001 0.16002 0.16006 0.16010 0.16266 0.17022 0.20046 0.21944 0.22002 0.22139 0.22598 0.23746 0.23875 0.24413 0.24424 0.24665 0.24974 0.25018 0.25038 0.25277 0.26049 0.32192 0.34066 0.34394 0.34493 0.34583 0.35086 0.35153 0.35161 0.35169 0.35187 0.35199 0.35260 0.35289 0.35298 0.35375 0.36119 0.38255 0.38655 0.40884 0.40964 0.41189 0.42017 0.43202 0.43310 0.43554 0.44060 0.45071 0.45182 0.45462 0.45583 0.45651 0.45746 0.45857 0.45975 0.46440 0.46731 0.47013 0.50756 0.52196 0.53462 0.60058 1.20802 RFO step: Lambda=-8.16244762D-09. 1 2 0.00062523 0.00000055 0.00000025 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.63761 2.78164 2.64581 2.66353 1.92121 2.65480 2.65211 1.92031 2.26562 2.66253 2.70098 2.69612 2.75318 2.69768 2.75984 2.73354 2.71847 2.67683 2.72366 2.68316 2.69963 2.66212 2.66517 2.70662 2.66656 2.06412 2.66203 2.06534 2.66901 2.07029 2.66509 2.07037 2.68905 2.06989 2.69100 2.06933 2.07054 2.07058 2.08485 2.08459 2.07928 2.13235 1.90744 2.20126 2.17448 1.90095 2.20471 2.17752 2.29149 1.89746 2.09423 2.28797 1.90715 2.08807 1.86824 2.11273 2.30222 1.85943 2.11190 2.31185 1.86387 2.34155 2.07777 1.86541 2.34624 2.07154 1.96583 2.23145 2.08590 1.88777 2.25759 2.13782 1.89184 2.25294 2.13841 2.07354 2.04602 2.16363 2.07388 2.09091 2.11839 2.07763 2.10837 2.09718 2.04803 2.12502 2.11013 2.05027 2.12207 2.11085 2.11467 2.08735 2.08116 2.11562 2.08494 2.08263 2.11419 2.08321 2.08578 2.11290 2.08450 2.08579 1.94262 1.94305 1.81916 1.91812 1.91931 1.91951 3.07015 3.14096 -3.12994 0.01178 1.06746 -1.07909 3.13556 -3.14125 -0.00066 0.00188 -3.14071 0.00039 -3.14093 3.14047 -0.00085 -3.14114 0.00005 0.00339 -3.13861 0.00028 -3.14159 3.13899 -0.00288 -0.00059 3.14144 -3.14110 0.00093 0.00066 -3.14006 3.14139 0.00067 -0.00035 3.14076 3.14090 -0.00119 -0.00041 3.14071 3.14017 -0.00190 3.13969 -0.00203 -0.00078 3.14069 0.00051 -3.14106 -3.14052 0.00111 -0.00016 3.14044 3.14079 -0.00179 0.00002 3.14137 -3.14118 0.00016 -3.14111 0.00043 -0.00004 3.14151 -0.00049 3.14136 3.14108 -0.00026 -3.14155 -0.00023 0.00008 3.14139 -3.13999 0.00267 0.00174 -3.13879 3.14121 -0.00010 -0.00008 -3.14138 -3.14112 0.00008 0.00017 3.14137 -0.00016 3.14150 3.14148 -0.00005 0.00019 -3.14154 -3.14113 0.00032 -0.00012 3.14154 3.14118 -0.00034 0.00010 3.14152 -3.14110 0.00033 0.00025 -3.14142 -3.14141 0.00011 -0.00029 3.14148 3.14145 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 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 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0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00011 0.00171 0.00179 -0.00150 -0.00150 -0.00149 0.00006 0.00001 -0.00038 -0.00043 -0.00001 0.00003 0.00043 0.00046 0.00004 0.00009 -0.00011 -0.00006 -0.00007 -0.00004 0.00008 0.00011 0.00004 -0.00002 0.00009 0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00008 -0.00003 -0.00003 0.00001 0.00000 -0.00006 -0.00005 -0.00011 -0.00002 -0.00009 0.00005 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00010 -0.00035 -0.00004 -0.00029 0.00000 -0.00003 0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00005 0.00032 0.00014 0.00040 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 2.63762 2.78170 2.64580 2.66354 1.92121 2.65479 2.65212 1.92031 2.26562 2.66255 2.70096 2.69610 2.75317 2.69770 2.75984 2.73357 2.71847 2.67683 2.72366 2.68316 2.69961 2.66212 2.66517 2.70662 2.66656 2.06412 2.66203 2.06533 2.66900 2.07029 2.66509 2.07037 2.68905 2.06989 2.69100 2.06933 2.07054 2.07058 2.08486 2.08457 2.07927 2.13235 1.90744 2.20127 2.17447 1.90095 2.20472 2.17751 2.29149 1.89747 2.09423 2.28795 1.90716 2.08807 1.86824 2.11272 2.30223 1.85943 2.11190 2.31186 1.86387 2.34155 2.07777 1.86541 2.34624 2.07154 1.96579 2.23148 2.08591 1.88777 2.25759 2.13782 1.89183 2.25294 2.13841 2.07353 2.04599 2.16366 2.07388 2.09092 2.11839 2.07764 2.10838 2.09717 2.04803 2.12501 2.11014 2.05027 2.12206 2.11085 2.11467 2.08735 2.08116 2.11562 2.08493 2.08263 2.11419 2.08321 2.08578 2.11290 2.08450 2.08579 1.94259 1.94304 1.81914 1.91814 1.91934 1.91952 3.07014 3.14085 -3.12823 0.01357 1.06597 -1.08059 3.13407 -3.14119 -0.00065 0.00150 -3.14114 0.00038 -3.14091 3.14090 -0.00039 -3.14110 0.00014 0.00328 -3.13867 0.00021 3.14156 3.13907 -0.00277 -0.00056 3.14142 -3.14100 0.00097 0.00065 -3.14001 3.14134 0.00067 -0.00042 3.14072 3.14086 -0.00117 -0.00041 3.14065 3.14011 -0.00201 3.13967 -0.00211 -0.00073 3.14067 0.00054 -3.14102 -3.14054 0.00109 -0.00026 3.14009 3.14075 -0.00208 0.00003 3.14134 -3.14113 0.00019 -3.14108 0.00044 -0.00007 3.14145 -0.00046 3.14135 3.14110 -0.00027 -3.14155 -0.00021 0.00009 3.14143 -3.13994 0.00298 0.00188 -3.13838 3.14117 -0.00013 -0.00008 -3.14138 -3.14114 0.00005 0.00018 3.14137 -0.00015 3.14150 3.14152 -0.00001 0.00018 -3.14155 -3.14116 0.00030 -0.00014 3.14154 3.14116 -0.00035 0.00010 3.14153 -3.14110 0.00033 0.00026 -3.14142 -3.14139 0.00012 -0.00028 3.14147 3.14144 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003787 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133102e-08 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 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 24 24 24 11 24 5 12 25 6 13 26 23 6 7 8 9 11 10 14 12 15 13 16 14 17 18 23 19 27 20 28 21 29 22 30 21 31 22 32 33 34 35 36 37 1.3958 1.472 1.4001 1.4095 1.0167 1.4049 1.4034 1.0162 1.1989 1.4089 1.4293 1.4267 1.4569 1.4275 1.4604 1.4465 1.4386 1.4165 1.4413 1.4199 1.4286 1.4087 1.4103 1.4323 1.4111 1.0923 1.4087 1.0929 1.4124 1.0956 1.4103 1.0956 1.423 1.0953 1.424 1.095 1.0957 1.0957 1.1033 1.1031 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 12 6 6 13 2 2 6 3 3 5 5 5 9 6 6 10 7 7 12 8 8 13 1 1 7 2 2 9 3 3 10 8 8 11 9 9 19 10 10 20 12 12 21 13 13 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 35 35 36 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 24 12 25 25 13 26 26 6 7 7 5 8 8 9 11 11 10 14 14 12 15 15 13 16 16 7 14 14 9 17 17 10 18 18 11 23 23 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 35 36 37 36 37 37 122.1744 109.2882 126.1232 124.5886 108.9165 126.3207 124.7626 131.293 108.7165 119.9906 131.0908 109.2716 119.6376 107.042 121.0503 131.9076 106.5376 121.0031 132.4593 106.7919 134.1608 119.0474 106.88 134.4294 118.6906 112.6339 127.8526 119.5135 108.1614 129.3503 122.4883 108.3942 129.0842 122.5216 118.8049 117.2282 123.9669 118.8247 119.8004 121.3749 119.0397 120.8009 120.1594 117.3437 121.7545 120.9018 117.4717 121.5856 120.9427 121.1618 119.5962 119.2419 121.2162 119.458 119.3259 121.1342 119.3592 119.5066 121.0602 119.4329 119.5069 111.3038 111.3285 104.2304 109.9 109.9686 109.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 4 23 14 16 -1 175.9064 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 24 24 11 11 11 12 12 25 25 5 5 25 25 13 13 26 26 6 6 26 26 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 12 12 8 8 16 16 8 8 13 13 1 1 7 7 2 2 9 9 3 3 10 10 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30 30 15 15 31 31 16 16 32 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 24 24 24 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 14 35 36 37 6 7 6 7 9 17 9 17 5 8 5 8 10 18 10 18 3 8 3 8 9 11 9 11 10 14 10 14 12 15 12 15 1 14 1 14 13 16 13 16 11 23 11 23 2 17 2 17 19 27 19 27 3 18 3 18 20 28 20 28 8 23 8 23 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -179.3325 0.6752 61.1611 -61.8272 179.6542 -179.9806 -0.0376 0.1077 -179.9493 0.0223 -179.9623 179.9356 -0.0489 -179.9743 0.0027 0.1941 -179.8289 0.016 180.0004 179.8508 -0.1647 -0.0339 179.9911 -179.9716 0.0534 0.0377 -179.9121 179.9882 0.0385 -0.0199 179.952 179.9602 -0.0679 -0.0237 179.9492 179.9185 -0.1087 179.8909 -0.116 -0.0445 179.9485 0.029 -179.9693 -179.9384 0.0634 -0.0094 179.9337 179.9541 -0.1028 0.0014 179.9872 -179.9764 0.0094 -179.9725 0.0248 -0.0022 179.995 -0.0279 179.9864 179.9707 -0.015 -179.9976 -0.0132 0.0043 179.9886 -179.9083 0.1527 0.0999 -179.8391 179.9779 -0.0055 -0.0047 -179.9881 -179.9727 0.0045 0.0098 179.987 -0.0093 179.9946 179.9935 -0.0026 0.0109 -179.9972 -179.9736 0.0183 -0.0071 179.9972 179.9765 -0.0193 0.0058 179.9961 -179.9715 0.0188 0.0143 -179.9899 -179.9896 0.0062 -0.0164 179.9934 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865033 0.000000 5.624246 2.797856 0.000000 3.687290 6.849134 5.918516 0.000000 3.782079 1.352084 2.389985 5.497107 0.000000 4.272514 2.389936 1.352193 4.931793 1.388075 0.000000 2.426126 2.443191 3.646080 4.854176 1.426986 2.381160 0.000000 3.651937 3.645989 2.443235 3.527763 2.381166 1.426930 2.617819 0.000000 3.199595 2.314414 4.514243 6.222106 2.134439 3.465294 1.469506 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6.782244 6.466924 4.282533 5.433725 2.975951 5.593085 2.176581 7.052155 3.254101 3.453700 7.645881 4.677997 1.092284 8.074983 3.975696 9.054406 2.188414 9.406216 3.464198 9.838557 5.536678 3.609887 5.454905 7.221453 0.000000 5.652663 6.798682 4.498035 2.590970 5.454949 4.299899 5.628199 3.003666 7.083753 2.190830 4.734311 7.673651 3.462707 3.308163 8.099488 1.092929 9.080437 3.974536 9.433423 2.173911 9.864972 3.456178 2.676699 5.560001 7.234313 5.467830 7.967861 0.000000 6.438251 2.883346 5.987391 9.475185 4.206474 5.442136 4.513950 6.656111 3.493910 7.755353 5.926374 2.192992 7.372563 6.877776 3.978961 9.163285 1.095550 8.464938 3.464882 10.053805 2.187318 9.748192 8.282356 7.906049 2.834990 5.642527 5.071241 9.658992 0.000000 8.270104 5.978861 2.873242 7.230780 5.434319 4.200568 6.656365 4.519959 7.754186 3.496965 6.884330 7.371193 2.192721 5.952813 9.157809 3.977314 8.462049 1.095593 10.051167 3.463905 9.746180 2.185914 6.589516 9.011292 5.631210 2.823238 9.631933 5.070101 8.449373 0.000000 5.013952 5.281046 8.263878 8.954539 5.720755 7.084767 4.792908 7.616805 3.428471 9.056962 5.543164 3.890555 9.369816 6.958631 2.172013 10.229175 3.451512 10.734664 1.095341 11.482411 2.178864 11.709818 7.970212 6.109569 6.016583 8.433286 2.520815 10.263873 4.357092 11.121666 0.000000 8.044029 8.255910 5.276295 5.022286 7.079703 5.714976 7.623172 4.798636 9.060079 3.430464 6.983351 9.371101 3.890692 5.572272 10.225292 2.168117 10.734233 3.450065 11.481490 1.095041 11.709121 2.180461 5.160729 8.049934 8.423262 6.010884 10.235429 2.496319 11.123756 4.356992 12.395108 0.000000 6.513283 4.695778 7.951146 10.184741 5.688948 7.083655 5.348781 8.022524 3.925971 9.331275 6.539603 3.407380 9.256647 7.802770 3.452728 10.666703 2.170891 10.490285 2.182021 11.744820 1.095681 11.667677 9.063352 7.852168 5.046199 7.813234 4.360567 10.951366 2.512255 10.632891 2.497705 12.761734 0.000000 9.098460 7.943916 4.688680 6.908549 7.078435 5.684280 8.027818 5.357634 9.333926 3.931549 7.821497 9.257903 3.408994 6.572011 10.663763 3.451764 10.489682 2.169845 11.744663 2.182974 11.667680 1.095703 6.675300 9.470734 7.803153 5.037267 10.925055 4.348486 10.634755 2.512110 12.762382 2.500008 12.636101 0.000000 2.136335 6.392913 6.654890 2.933841 5.260114 5.395489 4.144367 4.475729 4.944061 5.498954 2.850354 6.260822 6.724373 3.078573 5.042702 5.810962 7.407449 7.965438 6.389908 7.190763 7.440756 8.148114 2.655943 1.103255 7.332482 7.531926 4.311360 5.198105 8.393415 8.895023 6.783328 7.667197 8.456450 9.195657 0.000000 2.136533 6.406376 6.665418 2.914928 5.271427 5.405314 4.153778 4.481051 4.954651 5.503032 2.855012 6.273876 6.732155 3.079669 5.050968 5.810809 7.421052 7.972958 6.399351 7.191617 7.452821 8.152591 2.645318 1.103116 7.346571 7.544679 4.315831 5.193577 8.408040 8.904283 6.791024 7.665658 8.468754 9.200162 1.806248 0.000000 2.042962 6.642179 7.574434 4.342014 5.731939 6.208976 4.382301 5.531537 4.738163 6.735359 3.351420 6.170467 7.861026 4.108980 4.384184 7.203552 7.110604 9.181965 5.604651 8.608821 6.846959 9.494944 3.983728 1.100307 7.647508 8.363806 3.416885 6.645545 8.175894 10.051465 5.772521 9.138958 7.776100 10.567617 1.804706 1.804716 0.000000 0.4557632 0.1635488 0.1204533 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76009 LenC2= 12474 LenP2D= 39982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.07D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1007.71414555720 -1007.75061194366 -0.036466386461 -1007.90702177057 -0.156409826906 -1007.52475537411 0.382266396453 -1007.99628162408 -0.471526249965 -1008.02545741214 -0.029175788064 -1008.02838253052 -0.002925118372 -1008.02885023597 -0.000467705459 -1008.02887238633 -0.000022150357 -1008.02887576075 -0.000003374419 -1008.02873607146 0.000139689290 -1008.02873621986 -0.000000148398 -1008.02873641335 -0.000000193495 -1008.02873666896 -0.000000255603 -1008.02873672013 -0.000000051170 -1008.02873672291 -0.000000002789 -1008.02873672314 -0.000000000227 -1008.02873672315 -0.000000000013 -1008.02873672316 -0.000000000010 -1008.02873672 19 1.004537804436e+03 -6.082437873662e+03 2.201403899100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05702881e+00 -2.86989883e+00 -8.29954290e-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 8 7 7 7 6 6 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 0.011612971 0.010419677 0.029389148 0.031081444 0.017058187 0.001311455 -0.033931311 0.013491136 0.000259129 -0.033903449 0.049235521 0.002256060 -0.097582165 0.027155063 0.001113074 0.094237964 0.034352847 0.002782688 0.057677017 -0.055445823 -0.002550426 -0.057219275 -0.068627879 -0.004111235 0.026819001 0.026476939 0.001730026 -0.025206020 0.025903004 0.001555653 -0.009350261 -0.019437101 -0.005424563 0.041269425 -0.010862325 -0.000274156 -0.038149449 -0.013336146 -0.001186670 -0.002495281 -0.000779303 0.001523820 -0.004576254 0.003705307 -0.000319375 0.001967376 0.003372818 0.000134789 -0.006016101 -0.003838666 -0.000301156 0.005215638 -0.003766168 -0.000229493 0.004230868 0.016410942 0.000908812 -0.003954564 0.017099416 0.000867505 0.008286001 -0.016351035 -0.000838596 -0.007051579 -0.017797234 -0.001067851 0.031520493 -0.042015814 -0.002312402 0.005393453 0.009848885 -0.017399459 0.002467428 -0.000140179 0.000156671 -0.002764825 -0.000113686 0.000071729 -0.002527315 0.005502684 0.001096531 0.002601529 0.006441751 0.000474087 -0.000399616 -0.006922016 -0.000361691 0.000644875 -0.006943482 -0.000350230 0.004992115 0.003000446 0.000279410 -0.004830335 0.002966824 0.000136080 0.005008972 -0.003416416 -0.000119750 -0.004895971 -0.003609451 -0.000238732 -0.006293234 0.002507543 -0.006017477 0.003980924 -0.005111239 -0.006926216 0.002139513 0.003564972 0.003982811 0.097582165 0.022033218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.10539407967 -1008.10540455185 -0.000010472182 -1008.10540458100 -0.000000029151 -1008.10540457565 0.000000005359 -1008.10540462628 -0.000000050632 -1008.10540462873 -0.000000002450 -1008.10540462885 -0.000000000120 -1008.10540462886 -0.000000000008 -1008.10540462893 -0.000000000079 -1008.10540463 9 1.003088834258e+03 -6.021549061516e+03 2.172073374086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804048 -14.060036 -14.054784 -14.004694 -9.986298 -9.966024 -9.958337 -9.953380 -9.951121 -9.951051 -9.944308 -9.944022 -9.928367 -9.920889 -9.917799 -9.915866 -9.914599 -9.911923 -9.910413 -9.908300 -9.905263 -9.903252 -9.903016 -9.899767 -0.978287 -0.920640 -0.906395 -0.830190 -0.784721 -0.775155 -0.770107 -0.730565 -0.706261 -0.696543 -0.674172 -0.672103 -0.667361 -0.642925 -0.597109 -0.592984 -0.562367 -0.561362 -0.546693 -0.531016 -0.510164 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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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13229 0.85940 0.94143 0.90075 1.17028 0.96577 1.30078 0.37356 0.15012 0.47095 1.15908 0.83116 0.81884 0.74524 0.96544 0.98807 1.17702 0.14496 0.17195 0.47170 1.15907 0.83117 0.81745 0.74434 0.96426 0.98596 1.18375 0.14395 0.17096 0.47400 1.16039 0.82966 0.94353 0.78136 0.89249 0.97207 0.85494 0.18932 0.18047 0.24485 1.17426 0.81383 0.75336 0.32029 0.91215 0.85934 0.84171 -0.02502 0.04610 0.20373 1.17421 0.81386 0.74798 0.32643 0.90181 0.85799 0.86854 -0.02163 0.05696 0.21263 1.17419 0.81378 0.74020 0.49415 0.90461 0.89934 0.85210 -0.14876 -0.05732 0.24144 1.17426 0.81376 0.74181 0.52034 0.90676 0.89365 0.82504 -0.16203 0.03427 0.23004 1.17428 0.81379 0.74788 0.44633 0.91768 0.89720 0.81385 -0.11312 -0.09424 0.21902 1.17427 0.81381 0.74587 0.44872 0.91337 0.89606 0.82185 -0.12388 -0.11635 0.22266 1.17441 0.81373 0.76481 0.37749 0.88928 0.82190 0.82029 0.19279 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0.75043 0.69192 0.96398 0.69196 0.97710 0.18526 0.06632 0.19915 0.49428 0.20788 0.49456 0.20967 0.51294 0.21663 0.51298 0.22027 0.51498 0.25339 0.51506 0.25411 0.51576 0.26021 0.51571 0.25782 0.51578 0.26005 0.51582 0.25999 0.51121 0.24216 0.51125 0.24120 0.51321 0.25167 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 O N N N C C 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 -0.265329 -0.473449 -0.474914 -0.049075 0.100246 0.061222 0.086268 0.022109 0.177323 0.203634 -0.068688 0.207828 0.195752 0.370993 -0.383761 -0.335478 -0.376110 -0.380750 -0.251487 -0.286252 -0.217733 -0.213164 -0.355845 -0.514737 0.297845 0.295769 0.270430 0.266742 0.231632 0.230829 0.224031 0.226465 0.224166 0.224184 0.246631 0.247552 0.235122 0.00000 8.40808051e-01 -2.17231457e+00 2.45018611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1371 -5.5215 0.6228 5.9533 -132.1870 -114.8890 -145.7434 11.4257 -1.2481 -2.2176 -1.2472 16.0508 -14.8036 11.4257 -1.2481 -2.2176 -20.1170 -67.0790 47.9005 50.6292 -30.2612 19.4237 -9.8350 18.5685 26.1610 -8.1835 -7553.6179 -2694.3063 -206.6129 107.4419 -43.7660 299.2145 118.2750 -62.9169 143.8419 -1797.0246 -1621.4303 -557.1978 22.7122 -48.6075 23.3899 0 -1008.1054046 3.844E-9 7.409E-6 -0.9272937,11.9333958,-11.0061021,8.4947165,-0.9279275,-1.6487609 C01 [X(C20H13N3O1)] 0.8408081 -2.1723146 0.2450186 @ 0.000010045 -0.000005033 -0.000002616 -0.000010463 -0.000001649 -0.000025079 0.000010941 0.000003871 0.000021400 -0.000000264 -0.000004623 -0.000002896 0.000010863 0.000006917 0.000011241 -0.000011304 0.000002984 -0.000015954 0.000004537 -0.000014508 0.000004038 -0.000009938 -0.000019003 0.000002147 -0.000003708 0.000003742 0.000003307 0.000006088 0.000006004 -0.000000628 -0.000024941 0.000004384 -0.000006048 0.000006357 -0.000001264 0.000006728 -0.000009198 -0.000000453 -0.000003287 0.000031833 0.000018872 0.000001875 0.000001309 -0.000002178 -0.000000536 -0.000004174 0.000000742 -0.000000096 -0.000001466 -0.000000154 -0.000001800 0.000000528 0.000001669 0.000002945 -0.000000885 -0.000001457 -0.000000721 0.000001719 0.000000268 0.000000395 -0.000000630 -0.000001372 0.000001146 -0.000000484 0.000002257 0.000000671 -0.000013553 -0.000001119 -0.000002339 0.000002187 0.000003483 -0.000006593 0.000000971 0.000001282 0.000019347 -0.000003628 -0.000000751 -0.000005426 0.000000851 -0.000001329 -0.000001713 0.000000179 -0.000000241 -0.000001421 -0.000001323 -0.000000987 0.000002943 -0.000000626 0.000001442 0.000003108 0.000000438 -0.000002096 -0.000000590 -0.000000091 0.000001607 -0.000000092 -0.000000326 -0.000001120 0.000001579 -0.000000829 0.000002427 0.000002281 0.000002727 0.000001997 -0.000002721 0.000005424 -0.000001363 -0.000001579 0.000000834 -0.000003248 -0.000003018 298.2334999999998 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131448 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13238.inp" -scrdir="/scratch/" chk=000131448-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 000131448 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 16 14 14 14 12 12 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 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 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 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000021 0.028152 0.007209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.274711e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.2814604577 266 628 266 81 81 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 37 37 37 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 0 298.2334999999998 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632806 0.000000 5.648951 3.256244 0.000000 3.960644 6.876726 5.736839 0.000000 3.689760 1.400101 2.561380 5.490734 0.000000 4.255395 2.559100 1.404857 4.888146 1.408950 0.000000 2.349398 2.299447 3.815438 4.986244 1.429296 2.457897 0.000000 3.808900 3.805968 2.309161 3.502210 2.451286 1.426725 2.828927 0.000000 2.944895 2.306522 4.881862 6.288356 2.320791 3.658620 1.456919 4.261486 0.000000 5.170934 4.872868 2.307286 3.788319 3.651873 2.314009 4.264063 1.460443 5.671235 0.000000 1.395764 3.651759 4.256891 3.654242 2.487089 2.869887 1.427549 2.474808 2.634174 3.894177 0.000000 4.317892 1.409477 4.594288 7.301573 2.291423 3.677195 2.324437 4.689602 1.438551 5.942989 3.733381 0.000000 6.110795 4.585781 1.403437 5.224753 3.670275 2.285087 4.691846 2.330803 5.943477 1.441299 4.738896 5.862679 0.000000 2.536955 4.248218 3.678334 2.629528 2.868591 2.500807 2.467400 1.446525 3.880037 2.660371 1.428586 4.729601 3.760105 0.000000 3.087347 3.636837 6.284581 6.916320 3.724541 5.022291 2.646631 5.456079 1.416517 6.903952 3.397590 2.460634 7.298297 4.799635 0.000000 5.940392 6.279952 3.636716 3.483758 5.021135 3.722192 5.466463 2.655582 6.911028 1.419864 4.827461 7.303269 2.461357 3.431303 8.058593 0.000000 5.430174 2.547372 5.801051 8.661848 3.668579 5.021297 3.676451 6.091258 2.496190 7.314387 5.044553 1.408733 7.130544 6.117955 2.883419 8.689671 0.000000 7.489306 5.794546 2.540570 6.169232 5.015981 3.664177 6.094964 3.684330 7.316343 2.500416 6.130009 7.132085 1.410346 5.073858 8.686437 2.881726 8.335583 0.000000 4.484568 4.186587 7.202790 8.325919 4.677188 6.060432 3.858557 6.684755 2.434146 8.103956 4.776562 2.795390 8.341918 6.154436 1.411084 9.324531 2.469411 9.692415 0.000000 7.332643 7.195454 4.182128 4.754432 6.055941 4.672098 6.691605 3.865925 8.107701 2.437664 6.177927 8.343867 2.795793 4.808069 9.321615 1.408685 9.692604 2.467610 10.539299 0.000000 5.473803 3.769092 7.000319 9.096650 4.655824 6.060587 4.255073 6.950781 2.830459 8.280330 5.448097 2.409803 8.270618 6.707210 2.468620 9.600752 1.412378 9.539782 1.422982 10.703800 0.000000 8.004291 6.992928 3.762457 5.951769 6.055440 4.650974 6.956289 4.263872 8.283166 2.836029 6.725983 8.272002 2.411046 5.480455 9.597811 2.468096 9.539329 1.410304 10.703666 1.424017 10.678467 0.000000 3.086498 5.680492 4.757177 1.198915 4.298447 3.778809 3.808258 2.457586 5.146821 3.093962 2.525606 6.114600 4.463448 1.432279 5.874395 3.249093 7.484217 5.585610 7.273789 4.642631 7.970477 5.636149 0.000000 1.471982 6.043552 6.618496 3.340539 4.985093 5.288318 3.744167 4.498036 4.412196 5.655977 2.510571 5.789520 6.818589 3.058524 4.399461 6.103371 6.888106 8.118724 5.745206 7.508954 6.846471 8.400485 2.890295 0.000000 5.628062 1.016662 3.190715 7.611093 2.161522 2.938831 3.282145 4.326831 3.284237 5.166615 4.581800 2.155725 4.591552 5.009942 4.554797 6.585508 2.890874 5.633480 4.926526 7.336468 4.261517 6.935236 6.429877 7.019599 0.000000 6.381089 3.194838 1.016182 6.747176 2.942846 2.167346 4.335459 3.290620 5.176365 3.285274 5.014322 4.602174 2.151412 4.605716 6.592195 4.553871 5.642482 2.883748 7.346061 4.921163 6.945381 4.253515 5.747519 7.455349 2.813278 0.000000 2.508684 4.483080 6.782243 6.466924 4.282533 5.433725 2.975951 5.593085 2.176580 7.052155 3.254100 3.453699 7.645880 4.677997 1.092283 8.074983 3.975696 9.054406 2.188413 9.406216 3.464197 9.838557 5.536678 3.609887 5.454904 7.221453 0.000000 5.652664 6.798682 4.498036 2.590970 5.454949 4.299899 5.628198 3.003666 7.083753 2.190830 4.734312 7.673651 3.462707 3.308163 8.099488 1.092928 9.080437 3.974536 9.433423 2.173911 9.864972 3.456178 2.676700 5.560002 7.234313 5.467830 7.967861 0.000000 6.438251 2.883346 5.987391 9.475185 4.206474 5.442136 4.513950 6.656111 3.493909 7.755354 5.926374 2.192992 7.372564 6.877776 3.978960 9.163285 1.095549 8.464938 3.464881 10.053806 2.187317 9.748193 8.282356 7.906048 2.834990 5.642527 5.071240 9.658992 0.000000 8.270105 5.978861 2.873242 7.230780 5.434319 4.200568 6.656365 4.519959 7.754186 3.496965 6.884331 7.371193 2.192722 5.952814 9.157809 3.977314 8.462049 1.095593 10.051168 3.463905 9.746180 2.185914 6.589516 9.011292 5.631210 2.823238 9.631933 5.070102 8.449373 0.000000 5.013952 5.281046 8.263877 8.954539 5.720754 7.084767 4.792908 7.616804 3.428470 9.056962 5.543163 3.890555 9.369816 6.958631 2.172013 10.229175 3.451513 10.734664 1.095341 11.482411 2.178864 11.709818 7.970212 6.109568 6.016583 8.433286 2.520815 10.263873 4.357091 11.121666 0.000000 8.044029 8.255909 5.276295 5.022286 7.079703 5.714975 7.623171 4.798636 9.060078 3.430463 6.983351 9.371100 3.890691 5.572271 10.225291 2.168117 10.734233 3.450065 11.481490 1.095041 11.709121 2.180460 5.160729 8.049934 8.423261 6.010884 10.235429 2.496319 11.123756 4.356992 12.395107 0.000000 6.513283 4.695778 7.951145 10.184741 5.688948 7.083655 5.348781 8.022524 3.925971 9.331275 6.539602 3.407380 9.256647 7.802770 3.452728 10.666703 2.170891 10.490285 2.182022 11.744819 1.095681 11.667677 9.063351 7.852168 5.046198 7.813233 4.360567 10.951366 2.512254 10.632891 2.497706 12.761733 0.000000 9.098460 7.943915 4.688680 6.908549 7.078435 5.684280 8.027818 5.357634 9.333926 3.931549 7.821497 9.257903 3.408994 6.572011 10.663763 3.451765 10.489682 2.169845 11.744663 2.182974 11.667680 1.095703 6.675300 9.470734 7.803153 5.037267 10.925055 4.348486 10.634755 2.512110 12.762382 2.500008 12.636101 0.000000 2.136335 6.392912 6.654889 2.933842 5.260113 5.395489 4.144366 4.475728 4.944061 5.498954 2.850354 6.260821 6.724372 3.078572 5.042701 5.810961 7.407448 7.965438 6.389907 7.190762 7.440755 8.148113 2.655943 1.103255 7.332482 7.531926 4.311360 5.198105 8.393414 8.895023 6.783327 7.667197 8.456449 9.195657 0.000000 2.136533 6.406377 6.665418 2.914928 5.271427 5.405314 4.153778 4.481051 4.954651 5.503032 2.855012 6.273876 6.732155 3.079669 5.050968 5.810809 7.421053 7.972958 6.399351 7.191617 7.452820 8.152591 2.645318 1.103116 7.346571 7.544679 4.315831 5.193577 8.408040 8.904284 6.791024 7.665658 8.468754 9.200162 1.806247 0.000000 2.042962 6.642179 7.574434 4.342015 5.731939 6.208976 4.382302 5.531537 4.738163 6.735359 3.351420 6.170468 7.861025 4.108981 4.384185 7.203552 7.110605 9.181965 5.604651 8.608822 6.846959 9.494944 3.983728 1.100307 7.647508 8.363807 3.416886 6.645546 8.175894 10.051465 5.772520 9.138958 7.776100 10.567617 1.804707 1.804715 0.000000 C20H13N3O 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 0 298.2334999999998 AuxInfo=1/0/N:24,20,19,22,21,16,15,18,17,23,10,9,14,13,12,8,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ONNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s8;s1s7;s2s9;s3s10;s8s11;s9;s10;s12;s13;s15;s16;s17s19;s18s20;s4s14;s1;s2;s3;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4557632 0.1635488 0.1204533 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76009 LenC2= 12474 LenP2D= 39982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.07D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1007.82345348739 -1007.84001823066 -0.016564743268 -1007.97128762983 -0.131269399171 -1007.65628967425 0.314997955575 -1008.07825103828 -0.421961364027 -1008.10190862244 -0.023657584163 -1008.10481683915 -0.002908216714 -1008.10527328082 -0.000456441665 -1008.10529683066 -0.000023549837 -1008.10529997523 -0.000003144571 -1008.10538235636 -0.000082381137 -1008.10538254166 -0.000000185295 -1008.10538265770 -0.000000116040 -1008.10538290230 -0.000000244596 -1008.10538298378 -0.000000081483 -1008.10538298577 -0.000000001992 -1008.10538298602 -0.000000000250 -1008.10538298608 -0.000000000061 -1008.10538298609 -0.000000000010 -1008.10538299 19 1.003088915652e+03 -6.021549225283e+03 2.172073466188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061425. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.43D+03 1.96D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.34D+02 5.06D+00. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.89D+00 1.16D-01. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.16D-03 3.16D-03. 96 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.37D-07 7.20D-05. 24 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.53D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.65D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.861 -11.717 274.336 0.021 -0.140 93.904 879.209 -56.470 621.458 0.094 -0.641 146.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4050.800S 2017-07-16T13:19:45.000+02:00 -18.80404 -14.06004 -14.05479 -14.00469 -9.98630 -9.96602 -9.95833 -9.95338 -9.95112 -9.95105 -9.94431 -9.94402 -9.92837 -9.92089 -9.91780 -9.91586 -9.91460 -9.91192 -9.91041 -9.90830 -9.90527 -9.90325 -9.90302 -9.89976 -0.97828 -0.92064 -0.90640 -0.83019 -0.78472 -0.77516 -0.77011 -0.73056 -0.70626 -0.69654 -0.67417 -0.67210 -0.66736 -0.64292 -0.59711 -0.59298 -0.56237 -0.56136 -0.54669 -0.53102 -0.51016 -0.50263 -0.48633 -0.48252 -0.46117 -0.44916 -0.43622 -0.42791 -0.42052 -0.40479 -0.40348 -0.39497 -0.39071 -0.38930 -0.38347 -0.37952 -0.37853 -0.37039 -0.35841 -0.34334 -0.32484 -0.31881 -0.31630 -0.31311 -0.31075 -0.31037 -0.30184 -0.29723 -0.29431 -0.27093 -0.26758 -0.25589 -0.23131 -0.22214 -0.20608 -0.18947 -0.17555 -0.07427 -0.05591 -0.03425 -0.02183 -0.01889 -0.01228 0.01085 0.01212 0.03919 0.05125 0.06885 0.08064 0.09390 0.09629 0.10148 0.11341 0.11428 0.12138 0.12882 0.13051 0.13427 0.13831 0.14342 0.14738 0.15909 0.16567 0.17262 0.17805 0.18057 0.18463 0.19434 0.20150 0.20968 0.21111 0.21666 0.22152 0.22507 0.23035 0.24016 0.24258 0.25239 0.25672 0.25884 0.27015 0.27389 0.28122 0.28582 0.28996 0.29460 0.29864 0.30046 0.31173 0.31560 0.31991 0.32130 0.33068 0.33251 0.34003 0.34676 0.35595 0.35597 0.35944 0.36602 0.36872 0.37227 0.37478 0.37995 0.38675 0.38871 0.39467 0.39820 0.40074 0.40435 0.40762 0.41195 0.41593 0.42114 0.42477 0.43205 0.44605 0.45116 0.45717 0.45821 0.47016 0.48168 0.48503 0.49961 0.50620 0.51054 0.53739 0.55066 0.55199 0.56755 0.57695 0.58520 0.58830 0.60328 0.60963 0.61660 0.61898 0.62460 0.63416 0.63916 0.64169 0.64726 0.65074 0.67562 0.67717 0.69309 0.70028 0.72128 0.73380 0.77962 0.78495 0.82246 0.82954 0.83874 0.84140 0.85174 0.87080 0.87815 0.88864 0.89709 0.90663 0.91439 0.93219 0.94852 0.97130 0.98502 0.99660 1.00286 1.01653 1.03462 1.04908 1.06250 1.06350 1.08189 1.08720 1.09506 1.10182 1.11974 1.13865 1.14884 1.15570 1.18192 1.18939 1.21175 1.22592 1.23981 1.24696 1.25930 1.30654 1.32000 1.32806 1.37517 1.42775 1.46468 1.47932 1.52289 1.53409 1.79196 22.24937 22.43657 22.45849 22.50926 22.55169 22.55557 22.57430 22.57624 22.57905 22.60839 22.64831 22.66962 22.67541 22.68243 22.72529 22.74784 22.75333 22.78764 22.79378 22.83777 31.50464 31.51897 31.53046 41.55262 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 O N N N C C 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 -0.265301 -0.473512 -0.474991 -0.049103 0.100255 0.061189 0.086435 0.022312 0.177317 0.203591 -0.068826 0.207685 0.195681 0.371045 -0.383787 -0.335439 -0.376132 -0.380785 -0.251485 -0.286269 -0.217693 -0.213123 -0.355805 -0.514723 0.297851 0.295772 0.270463 0.266762 0.231638 0.230831 0.224047 0.226486 0.224158 0.224175 0.246619 0.247539 0.235123 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 N N N C C C C C C C C C C C C C C C C C C C C -0.265301 -0.175661 -0.179219 -0.049103 0.100255 0.061189 0.086435 0.022312 0.177317 0.203591 -0.068826 0.207685 0.195681 0.371045 -0.113324 -0.068677 -0.144494 -0.149954 -0.027438 -0.059783 0.006465 0.011052 -0.355805 0.214557 0.00000 8.70572650e-01 -2.17464284e+00 1.51729420e-02 4.57861092e+02 -1.17174884e+01 2.74335587e+02 2.07404252e-02 -1.39877261e-01 9.39043287e+01 -7.1917 -4.8394 -3.3287 -0.0010 -0.0007 0.0007 12.9777 47.6824 70.6628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8156 47.6822 70.6619 97.1683 118.0463 118.5838 131.6906 153.0109 197.5845 223.2202 245.9486 262.5487 274.3430 276.0395 295.3155 337.9302 350.3578 371.8392 377.2190 394.4560 430.3390 434.7976 455.8192 475.1508 488.6497 515.4413 525.4868 544.2047 566.6393 571.9365 614.7491 619.9672 638.8890 652.4580 660.0187 680.6469 748.5100 756.3065 758.2014 764.1496 771.9735 814.2630 826.1033 834.6227 860.8844 861.9674 874.7458 888.1442 932.9647 942.7304 944.5954 981.9903 983.8907 1006.5834 1017.1889 1026.3600 1079.1125 1105.4107 1108.4463 1124.7339 1154.6252 1163.1706 1168.2779 1172.1635 1191.7460 1233.2251 1248.2010 1265.2228 1268.7275 1317.3673 1332.8227 1347.8894 1358.5597 1394.3564 1406.1437 1419.1710 1431.2464 1436.7142 1450.7018 1456.7197 1466.6915 1467.2785 1475.2529 1482.7435 1488.4476 1570.3867 1584.4821 1590.2361 1627.9421 1629.7098 1659.5918 2150.7260 2995.4142 3101.6287 3126.9076 3127.3278 3127.7173 3141.2509 3142.1543 3159.4818 3159.6302 3180.4438 3187.3835 3615.7304 3621.4090 3.5254 5.6175 5.1664 4.4006 5.4154 5.5216 7.0390 5.3792 5.3606 1.8160 1.8212 5.1813 5.1478 5.1583 3.4840 7.2665 5.7523 5.8645 1.8419 2.8143 5.9752 3.0627 3.4767 1.1685 8.1922 6.3510 8.4971 6.9682 3.6397 3.9655 6.8994 7.1824 6.9975 9.5169 5.5436 5.8051 1.8697 1.3991 2.2334 6.1717 3.8152 6.2329 7.9103 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