Gaussian 09 GINC-KIMIK2026 CBGUSER 000268552 EM64L-G09RevD.01 1-Mar-2018 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 256.1720999999999 0 1 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29446.inp" -scrdir="/scratch/" chk=000268552.chk nprocshared=4 mem=7GB #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 000268552 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 12 12 12 13 14 14 15 15 16 18 19 19 19 20 20 20 11 17 18 10 12 18 17 30 31 7 9 10 8 13 11 17 21 11 14 15 13 22 23 24 16 19 16 25 26 20 27 28 29 32 33 34 1.2072 1.2197 1.2179 1.4335 1.5094 1.419 1.3874 1.0093 1.0153 1.4645 1.4135 1.3927 1.5091 1.3343 1.5607 1.5234 1.1247 1.4814 1.3911 1.4212 1.5053 1.1185 1.1195 1.0922 1.4203 1.4864 1.3891 1.0992 1.0916 1.5017 1.0998 1.105 1.0999 1.1051 1.0983 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 17 17 30 7 7 9 6 6 8 7 7 7 11 11 17 6 6 11 4 4 6 1 1 8 4 4 4 13 13 22 7 7 12 9 9 16 10 10 16 14 14 15 2 2 5 3 3 4 14 14 14 27 27 28 18 18 18 32 32 33 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 12 18 18 30 31 31 9 10 10 8 13 13 11 17 21 17 21 21 11 14 14 6 15 15 8 9 9 13 22 23 22 23 23 12 24 24 16 19 19 16 25 25 15 26 26 5 8 8 4 20 20 27 28 29 28 29 29 32 33 34 33 34 34 119.3452 122.0637 118.5888 119.496 122.8486 116.7057 111.968 124.4026 123.6168 107.75 119.4559 132.7905 104.0188 112.9695 109.2927 115.9618 107.3135 107.0548 107.9932 119.9565 132.0425 117.9996 125.7956 116.2041 123.3638 128.8344 107.8015 117.2549 107.8065 107.6977 107.889 108.0027 107.8617 121.0687 123.0332 115.8611 116.9319 122.3189 120.7491 120.448 119.8601 119.6918 122.8363 118.4159 118.7475 120.6132 123.0782 116.1791 120.6878 122.0175 117.2944 111.7296 112.254 111.5967 106.8295 107.2192 106.893 109.2378 112.6895 112.8522 106.6528 106.6736 108.3815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 18 10 10 10 18 18 18 10 10 12 12 30 30 31 31 9 9 10 10 7 7 10 10 7 7 9 9 6 6 6 13 13 13 6 6 8 8 7 7 17 17 21 21 7 7 11 11 21 21 6 6 14 14 6 6 11 11 4 4 6 6 4 4 22 22 23 23 9 9 19 19 9 9 9 16 16 16 10 10 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 18 18 18 18 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 6 15 6 15 13 22 23 13 22 23 3 20 3 20 2 8 2 8 8 13 8 13 11 14 11 14 4 15 4 15 11 17 21 11 17 21 12 24 12 24 1 9 1 9 1 9 2 5 2 5 2 5 1 8 1 8 16 19 16 19 16 25 16 25 7 24 7 24 7 24 15 26 15 26 27 28 29 27 28 29 14 26 14 26 32 33 34 32 33 34 5.9191 -173.7773 -174.6462 5.6574 -8.0796 -129.9756 113.8792 172.466 50.57 -65.5752 1.0251 -178.7614 -179.536 0.6774 -6.1168 177.8949 -174.5914 9.4204 -4.0509 175.3432 177.2002 -3.4057 -0.3788 -179.4818 178.3817 -0.7213 -0.2027 179.5228 -178.8095 0.916 6.4122 132.9884 -107.9425 -172.8689 -46.2927 72.7764 0.8969 -176.7954 -179.8895 2.4182 173.4791 -6.6977 48.803 -131.3737 -70.7657 109.0576 26.125 -157.9956 146.0592 -38.0614 -94.2315 81.6479 -175.6785 4.511 3.2749 -176.5356 0.0144 -179.9603 -178.8367 1.1886 179.2654 -0.8254 -0.4358 179.4734 4.6149 -177.5349 126.4682 -55.6817 -117.186 60.6641 0.4447 -179.7557 -179.5802 0.2194 -122.5016 -2.5124 117.4652 57.5247 177.5139 -62.5086 -0.2308 179.9703 179.8599 0.0609 0.3744 -117.9774 118.8539 -179.8421 61.8061 -61.3626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9889 LenP2D= 32414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.41D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00097 0.00297 0.00422 0.00759 0.00947 0.01226 0.01394 0.01499 0.01512 0.01620 0.01677 0.01732 0.01812 0.01824 0.01983 0.02031 0.02092 0.02118 0.02659 0.03019 0.03834 0.03997 0.04251 0.04792 0.05774 0.06341 0.06431 0.07003 0.07170 0.07247 0.07492 0.10552 0.11522 0.14128 0.15535 0.15761 0.15923 0.16010 0.16014 0.16019 0.16072 0.16141 0.16310 0.16393 0.16943 0.21108 0.22328 0.22457 0.22773 0.23830 0.24322 0.24791 0.24954 0.25033 0.25187 0.25613 0.26566 0.27652 0.29364 0.30213 0.30544 0.30998 0.31253 0.31616 0.31866 0.32134 0.32693 0.33133 0.33184 0.33535 0.33704 0.33762 0.33786 0.33885 0.34022 0.34570 0.34616 0.35230 0.37322 0.38707 0.40268 0.41408 0.41880 0.43903 0.45082 0.45983 0.46139 0.46880 0.48507 0.50099 0.58008 0.74852 0.79166 0.92079 0.98509 RFO step: Lambda=-9.15057840D-08. 1 2 3 0.00133963 0.00000167 0.00000000 0.00000148 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.40056 2.39282 2.39565 2.71817 2.85397 2.67011 2.59457 1.92689 1.94597 2.75345 2.67592 2.66876 2.86762 2.56007 2.95953 2.93819 2.10159 2.79096 2.69161 2.68725 2.86612 2.08831 2.10330 2.06642 2.67500 2.85823 2.68988 2.05871 2.07198 2.88575 2.08435 2.08856 2.08879 2.07763 2.08770 2.09047 2.08819 2.13573 2.05707 2.07161 2.08835 2.12114 1.95610 2.17443 2.15262 1.88429 2.08248 2.31603 1.80456 2.02003 1.91672 2.03707 1.85134 1.82755 1.88448 2.11697 2.28163 2.04530 2.21373 2.02413 2.16659 2.23082 1.88577 2.03075 1.88563 1.89958 1.89032 1.89509 1.85478 2.10787 2.13123 2.04196 2.00943 2.14040 2.13336 2.10202 2.08878 2.09233 2.16115 2.07030 2.05174 2.16624 2.12243 1.99312 2.13702 2.09938 2.04678 1.93900 1.93987 1.94289 1.89748 1.89593 1.84555 1.86639 1.96879 1.95048 1.90287 1.89255 1.88117 0.21322 -2.93705 -3.00091 0.13201 -0.30708 -2.43646 1.83978 2.90380 0.77442 -1.23252 0.01845 -3.12684 3.08874 -0.05655 -0.01608 -3.10134 -3.08940 0.10852 -0.07904 3.03642 3.07037 -0.09736 -0.00436 -3.13223 3.12953 0.00166 -0.00864 3.14068 -3.14156 0.00775 0.12157 2.37113 -1.84808 -2.98902 -0.73946 1.32451 -0.01024 -3.07970 3.09752 0.02806 3.01849 -0.12534 0.77945 -2.36439 -1.24792 1.89143 0.50705 -2.68930 2.63707 -0.55928 -1.60563 1.48120 -3.06049 0.08345 0.06562 -3.07362 -0.00817 3.13477 -3.13253 0.01041 3.13989 -0.01333 -0.01029 3.11967 0.20343 -3.00673 2.33035 -0.87981 -1.94576 1.12727 0.00551 -3.13572 -3.13742 0.00453 3.13417 -1.03369 1.01874 -0.00599 2.10934 -2.12142 0.00389 -3.13806 -3.12605 0.01518 -0.10558 -2.19733 1.96295 3.03963 0.94788 -1.17502 0.00001 -0.00009 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00009 0.00002 -0.00001 0.00009 -0.00017 0.00004 -0.00005 0.00006 0.00001 0.00012 -0.00009 -0.00022 -0.00003 -0.00001 -0.00001 0.00005 -0.00016 -0.00013 0.00003 -0.00009 0.00007 -0.00003 -0.00001 -0.00002 0.00010 -0.00009 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 0.00001 0.00015 0.00001 -0.00014 -0.00003 -0.00016 0.00010 -0.00001 0.00000 0.00001 0.00004 0.00006 -0.00010 0.00000 0.00006 0.00023 -0.00011 -0.00015 -0.00003 -0.00008 -0.00011 0.00019 0.00006 -0.00009 0.00003 -0.00019 0.00010 0.00009 0.00009 -0.00003 -0.00006 0.00011 -0.00009 -0.00003 0.00003 -0.00001 -0.00002 0.00012 -0.00007 -0.00004 -0.00002 -0.00004 0.00007 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00014 0.00011 -0.00006 -0.00011 -0.00011 0.00007 -0.00004 0.00026 0.00003 0.00016 -0.00014 0.00007 -0.00004 -0.00009 -0.00146 -0.00133 -0.00123 -0.00111 0.00166 0.00148 0.00156 0.00144 0.00126 0.00134 0.00044 0.00027 0.00068 0.00050 -0.00042 -0.00032 0.00107 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0.00011 -0.00002 0.00002 0.00002 0.00057 -0.00050 0.00011 -0.00016 -0.00005 -0.00167 -0.00178 -0.00063 -0.00073 0.00208 0.00188 0.00195 0.00107 0.00087 0.00093 0.00048 0.00024 0.00152 0.00128 -0.00060 -0.00062 0.00149 0.00148 0.00033 0.00056 0.00031 0.00053 0.00007 -0.00020 0.00010 -0.00018 0.00037 0.00046 0.00034 0.00044 -0.00056 -0.00083 -0.00050 -0.00084 -0.00110 -0.00077 -0.00007 -0.00018 0.00023 0.00012 0.00055 0.00061 0.00058 0.00064 0.00087 0.00093 -0.00181 -0.00180 -0.00193 -0.00192 -0.00231 -0.00230 -0.00038 -0.00044 -0.00007 -0.00014 -0.00009 0.00021 -0.00044 -0.00013 -0.00033 -0.00018 -0.00043 -0.00029 -0.00118 -0.00107 -0.00111 -0.00101 -0.00112 -0.00102 0.00009 0.00030 -0.00022 0.00000 0.00090 0.00104 0.00102 0.00122 0.00137 0.00134 0.00019 -0.00002 0.00004 -0.00017 -0.00290 -0.00339 -0.00337 -0.00267 -0.00315 -0.00314 2.40058 2.39269 2.39569 2.71818 2.85409 2.66998 2.59460 1.92686 1.94601 2.75344 2.67603 2.66868 2.86743 2.56004 2.95966 2.93824 2.10159 2.79079 2.69154 2.68729 2.86601 2.08841 2.10330 2.06639 2.67497 2.85831 2.68982 2.05872 2.07196 2.88574 2.08431 2.08849 2.08883 2.07762 2.08762 2.09052 2.08833 2.13585 2.05688 2.07162 2.08813 2.12122 1.95604 2.17447 2.15264 1.88438 2.08248 2.31594 1.80457 2.02015 1.91707 2.03680 1.85115 1.82754 1.88451 2.11688 2.28170 2.04539 2.21362 2.02414 2.16651 2.23088 1.88579 2.03086 1.88553 1.89957 1.89047 1.89493 1.85478 2.10799 2.13126 2.04182 2.00952 2.14028 2.13338 2.10201 2.08869 2.09243 2.16112 2.07028 2.05179 2.16621 2.12263 1.99294 2.13704 2.09915 2.04698 1.93897 1.93991 1.94278 1.89759 1.89591 1.84557 1.86642 1.96936 1.94998 1.90298 1.89239 1.88112 0.21155 -2.93883 -3.00153 0.13128 -0.30500 -2.43459 1.84172 2.90487 0.77529 -1.23159 0.01893 -3.12661 3.09026 -0.05528 -0.01668 -3.10196 -3.08791 0.11000 -0.07871 3.03698 3.07067 -0.09682 -0.00429 -3.13243 3.12962 0.00149 -0.00827 3.14114 -3.14122 0.00819 0.12100 2.37030 -1.84858 -2.98986 -0.74056 1.32374 -0.01032 -3.07988 3.09775 0.02819 3.01905 -0.12473 0.78003 -2.36375 -1.24705 1.89236 0.50524 -2.69110 2.63514 -0.56120 -1.60794 1.47890 -3.06087 0.08301 0.06555 -3.07376 -0.00826 3.13498 -3.13296 0.01028 3.13956 -0.01352 -0.01072 3.11939 0.20225 -3.00780 2.32923 -0.88082 -1.94688 1.12625 0.00559 -3.13542 -3.13764 0.00453 3.13507 -1.03265 1.01976 -0.00477 2.11070 -2.12007 0.00408 -3.13809 -3.12601 0.01501 -0.10848 -2.20072 1.95958 3.03697 0.94473 -1.17816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.008428 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.848314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 12 12 12 13 14 14 15 15 16 18 19 19 19 20 20 20 11 17 18 10 12 18 17 30 31 7 9 10 8 13 11 17 21 11 14 15 13 22 23 24 16 19 16 25 26 20 27 28 29 32 33 34 1.2703 1.2662 1.2677 1.4384 1.5103 1.413 1.373 1.0197 1.0298 1.4571 1.416 1.4122 1.5175 1.3547 1.5661 1.5548 1.1121 1.4769 1.4243 1.422 1.5167 1.1051 1.113 1.0935 1.4156 1.5125 1.4234 1.0894 1.0964 1.5271 1.103 1.1052 1.1053 1.0994 1.1048 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 12 17 17 30 7 7 9 6 6 8 7 7 7 11 11 17 6 6 11 4 4 6 1 1 8 4 4 4 13 13 22 7 7 12 9 9 16 10 10 16 14 14 15 2 2 5 3 3 4 14 14 14 27 27 28 18 18 18 32 32 33 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 12 18 18 30 31 31 9 10 10 8 13 13 11 17 21 17 21 21 11 14 14 6 15 15 8 9 9 13 22 23 22 23 23 12 24 24 16 19 19 16 25 25 15 26 26 5 8 8 4 20 20 27 28 29 28 29 29 32 33 34 33 34 34 119.6447 122.3686 117.8616 118.6948 119.6534 121.5324 112.0765 124.5858 123.3361 107.962 119.3172 132.6987 103.3937 115.7394 109.8201 116.7156 106.0738 104.7107 107.9729 121.2934 130.7278 117.1872 126.8372 115.9739 124.1366 127.8165 108.0468 116.3532 108.0384 108.8377 108.3072 108.5805 106.2713 120.7722 122.1105 116.9956 115.1316 122.6357 122.2327 120.4368 119.6782 119.8817 123.8245 118.6193 117.5562 124.1161 121.606 114.1972 122.442 120.2855 117.2721 111.0964 111.1464 111.3194 108.7175 108.629 105.7425 106.9365 112.8034 111.7545 109.0264 108.4352 107.7829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 18 18 10 10 10 18 18 18 10 10 12 12 30 30 31 31 9 9 10 10 7 7 10 10 7 7 9 9 6 6 6 13 13 13 6 6 8 8 7 7 17 17 21 21 7 7 11 11 21 21 6 6 14 14 6 6 11 11 4 4 6 6 4 4 22 22 23 23 9 9 19 19 9 9 9 16 16 16 10 10 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 18 18 18 18 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 6 15 6 15 13 22 23 13 22 23 3 20 3 20 2 8 2 8 8 13 8 13 11 14 11 14 4 15 4 15 11 17 21 11 17 21 12 24 12 24 1 9 1 9 1 9 2 5 2 5 2 5 1 8 1 8 16 19 16 19 16 25 16 25 7 24 7 24 7 24 15 26 15 26 27 28 29 27 28 29 14 26 14 26 32 33 34 32 33 12.2166 -168.2805 -171.9392 7.5637 -17.5944 -139.5991 105.4115 166.3757 44.3709 -70.6185 1.0572 -179.1549 176.9719 -3.2403 -0.9213 -177.6938 -177.0098 6.2178 -4.5286 173.9741 175.9191 -5.5781 -0.25 -179.4635 179.3088 0.0953 -0.4949 179.9477 -179.9982 0.4443 6.9653 135.8559 -105.8873 -171.2584 -42.3677 75.8891 -0.5869 -176.454 177.4751 1.608 172.947 -7.1816 44.659 -135.4696 -71.5004 108.371 29.0516 -154.0858 151.0931 -32.0443 -91.996 84.8667 -175.3534 4.7813 3.7598 -176.1055 -0.4679 179.6091 -179.4807 0.5963 179.9022 -0.7639 -0.5897 178.7442 11.6557 -172.2727 133.519 -50.4095 -111.4839 64.5877 0.3156 -179.6636 -179.761 0.2598 179.5745 -59.2263 58.3694 -0.3431 120.856 -121.5483 0.2229 -179.7977 -179.1096 0.8698 -6.0492 -125.8976 112.4688 174.1582 54.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266390 0.000000 7.591756 7.580736 0.000000 5.928469 5.323911 2.293673 0.000000 2.833604 2.266278 8.654547 6.548024 0.000000 3.516942 4.132309 4.187889 2.422570 4.607354 0.000000 3.578054 2.853483 5.067583 2.893643 3.756494 1.464486 0.000000 2.442423 2.415890 6.451641 4.365402 2.471990 2.401991 1.509081 0.000000 2.427915 4.536516 5.190433 3.752225 4.286673 1.413541 2.385713 2.458507 0.000000 4.815542 5.204322 2.806644 1.433499 5.938292 1.392651 2.527621 3.746562 2.473320 0.000000 1.207171 3.693671 6.482855 4.738003 2.951860 2.342326 2.419562 1.560729 1.481439 3.684861 0.000000 5.986669 4.341754 3.641844 1.509383 5.957559 2.831363 2.473687 3.947219 4.235412 2.540450 4.793919 0.000000 4.873572 2.970960 4.862646 2.573925 4.546881 2.418010 1.334266 2.606384 3.622642 2.908309 3.741381 1.505284 0.000000 3.171881 5.873852 5.158783 4.309788 5.454461 2.428393 3.691270 3.833207 1.391111 2.879601 2.624895 5.156502 4.828129 0.000000 5.214711 6.410184 2.714247 2.541232 6.829603 2.388968 3.778428 4.757978 2.804571 1.421185 4.258494 3.886132 4.319759 2.467065 0.000000 4.549484 6.667179 4.049634 3.788551 6.615034 2.740571 4.197659 4.772609 2.396306 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 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1.13241 0.85927 0.96718 0.84786 1.28811 1.11478 1.01871 0.40817 0.22738 0.37663 1.15921 0.83103 0.81927 0.73598 0.96333 0.94108 1.16691 0.10037 0.08567 0.43131 1.15913 0.83126 0.82723 0.72958 0.97425 1.03953 1.13290 0.19882 0.27457 0.45956 1.17426 0.81358 0.74781 0.51200 0.93321 0.92248 0.78556 -0.00865 0.06724 0.21362 1.17430 0.81378 0.75348 0.32863 0.89492 0.92939 0.79909 -0.16364 -0.16677 0.16297 1.17420 0.81393 0.71847 0.68074 0.88448 0.88163 0.91455 0.08499 0.10549 0.22407 1.17425 0.81367 0.74772 0.45081 0.89770 0.93541 0.81754 -0.02805 0.00463 0.23571 1.17430 0.81384 0.75819 0.33124 0.88991 0.88523 0.82569 -0.04584 -0.09201 0.17838 1.17457 0.81352 0.78905 0.34967 0.89592 0.90068 0.69536 0.09803 0.15473 0.13669 1.17430 0.81418 0.73084 0.66204 0.91641 0.77466 0.94818 0.07861 0.07950 0.20200 1.17432 0.81396 0.74414 0.58848 0.87980 0.97218 0.77164 0.04321 0.18617 0.21821 1.17436 0.81381 0.75822 0.38233 0.92284 0.91977 0.75316 -0.10012 -0.16754 0.17571 1.17436 0.81396 0.75467 0.54887 0.98202 0.89470 0.74601 0.13809 0.02574 0.22532 1.17436 0.81397 0.74993 0.56972 0.91440 0.94098 0.77264 0.00044 0.19412 0.24053 1.17452 0.81407 0.79172 0.21642 0.85465 0.86810 0.77324 0.06726 0.08345 0.14596 1.17449 0.81412 0.79396 0.21324 0.85087 0.91034 0.74904 0.09461 0.01880 0.15472 1.17412 0.81429 0.72003 0.73083 0.92665 0.90949 0.92594 0.22028 0.20203 0.22007 1.17415 0.81425 0.72629 0.72437 0.92131 0.90712 0.92823 0.22437 0.17934 0.20284 0.49395 0.21329 0.50881 0.26854 0.50755 0.25776 0.50927 0.21481 0.50013 0.18508 0.51699 0.24341 0.50967 0.25616 0.50525 0.21628 0.50939 0.25513 0.49511 0.17969 0.48317 0.15875 0.50371 0.22347 0.50797 0.25216 0.50833 0.25581 -0.1283 -1.1294 -0.6372 1.3031 -112.7633 -113.5294 -114.6324 12.6504 1.7288 3.4763 0.8784 0.1123 -0.9907 12.6504 1.7288 3.4763 81.6595 100.8306 25.8042 -31.1203 -68.7644 23.4623 6.9918 7.6343 6.5435 0.6946 -4333.9759 -2590.4058 -213.3113 34.3274 209.3116 122.1474 1.0033 80.6607 -38.8529 -1157.6962 -785.2812 -462.4290 -37.8459 27.8367 5.6732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383405 0.000000 7.713215 7.800245 0.000000 5.997546 5.465893 2.350616 0.000000 2.800655 2.332075 8.757021 6.585063 0.000000 3.573039 4.257197 4.262024 2.433040 4.606024 0.000000 3.644864 2.955296 5.127621 2.897658 3.771706 1.457065 0.000000 2.509840 2.466649 6.520070 4.378572 2.460193 2.406139 1.517479 0.000000 2.468938 4.657454 5.266069 3.764706 4.264523 1.416036 2.383091 2.463151 0.000000 4.883510 5.363877 2.866837 1.438394 5.967632 1.412248 2.540391 3.770744 2.489493 0.000000 1.270322 3.781829 6.552159 4.747399 2.918400 2.340317 2.420017 1.566117 1.476912 3.700233 0.000000 6.067557 4.444722 3.689683 1.510256 5.996699 2.844370 2.497623 3.978692 4.249469 2.549278 4.812156 0.000000 4.959058 3.053229 4.913448 2.571928 4.588157 2.427218 1.354733 2.631781 3.638193 2.924333 3.760994 1.516688 0.000000 3.186758 6.036326 5.269266 4.366281 5.442698 2.475713 3.728283 3.866506 1.424339 2.932205 2.637252 5.209938 4.884240 0.000000 5.260740 6.575286 2.790782 2.558088 6.843339 2.403270 3.785777 4.774936 2.814858 1.422032 4.265204 3.895233 4.335429 2.504623 0.000000 4.558885 6.826389 4.157601 3.832770 6.600352 2.761986 4.210355 4.784146 2.396894 2.469641 3.833885 5.002350 5.098687 1.415551 1.423422 0.000000 3.134536 1.266225 7.669056 5.411445 1.372986 3.694470 2.601828 1.554825 3.754233 4.987699 2.656992 4.692354 3.251644 5.103215 6.046454 6.065827 0.000000 7.315922 6.801478 1.267725 1.412960 7.995875 3.746631 4.302184 5.780712 4.977853 2.498314 6.084682 2.504369 3.846403 5.320587 3.051787 4.469437 6.813538 0.000000 3.148463 6.874841 6.671212 5.878544 5.780131 3.875924 4.954325 4.707999 2.576834 4.444647 3.207412 6.675177 6.209428 1.512513 3.892160 2.564246 5.788540 6.810591 0.000000 8.481314 7.242916 2.427276 2.511132 8.779941 4.935023 5.137277 6.648570 6.272073 3.863449 7.219594 2.819604 4.307929 6.767546 4.570706 5.984534 7.499352 1.527072 8.271984 0.000000 2.868191 2.941930 6.955575 4.870354 2.871293 3.050168 2.164246 1.112111 3.081565 4.337787 2.157309 4.448656 3.080978 4.405501 5.330012 5.330393 2.128958 6.215923 5.155772 7.023950 0.000000 6.885939 5.014394 3.903565 2.129717 6.722186 3.718640 3.267309 4.671826 5.120173 3.352794 5.632320 1.105086 2.138808 6.075402 4.635224 5.811357 5.374116 2.664968 7.545296 2.488125 4.930791 0.000000 6.586889 4.570587 4.032751 2.145973 6.265648 3.504622 3.153386 4.553511 4.842426 3.167717 5.375676 1.113018 2.148240 5.758286 4.398230 5.513023 4.990423 2.863118 7.199646 2.920076 5.179021 1.774619 0.000000 5.446707 2.568291 5.854081 3.548944 4.510211 3.440979 2.146145 2.971212 4.524586 4.017079 4.359426 2.236458 1.093502 5.846225 5.428490 6.160318 3.139410 4.708586 7.093825 4.897464 3.269997 2.513474 2.605026 0.000000 6.344056 7.490996 2.105457 2.831259 7.894596 3.400986 4.700027 5.800636 3.903808 2.177870 5.353478 4.309464 5.044249 3.475893 1.089422 2.181313 7.050077 2.785846 4.745485 4.275834 6.330684 4.919332 4.725625 6.124493 0.000000 5.335425 7.889708 4.567357 4.713022 7.545767 3.857951 5.306743 5.833447 3.398784 3.443799 4.771158 5.983047 6.175346 2.166293 2.161561 1.096446 7.097941 5.125825 2.765670 6.649449 6.353471 6.759093 6.450590 7.244146 2.473614 0.000000 4.241870 7.912774 6.795866 6.373752 6.865691 4.644861 5.857380 5.752297 3.483691 4.943284 4.284890 7.341321 7.048237 2.169156 4.092679 2.669837 6.858024 7.129763 1.102990 8.637259 6.195210 8.196760 7.842431 7.990160 4.749371 2.409711 0.000000 2.875963 6.651351 7.322944 6.350667 5.348118 4.236381 5.147944 4.729062 2.900865 4.952485 3.195630 6.994959 6.418574 2.171475 4.540082 3.297134 5.548875 7.368705 1.105216 8.785381 5.302650 7.941794 7.397258 7.223756 5.425451 3.541052 1.794568 0.000000 2.918350 6.969924 7.252669 6.359832 5.705247 4.239128 5.151066 4.685960 2.898176 4.960755 3.193611 7.070975 6.457805 2.173736 4.547333 3.303001 5.806474 7.340524 1.105342 8.771387 4.909018 7.857545 7.708974 7.274380 5.428735 3.546594 1.793676 1.762436 0.000000 3.710913 2.577405 9.597271 7.386650 1.019664 5.526713 4.620402 3.405236 5.235025 6.852490 3.918381 6.680689 5.276663 6.387405 7.756072 7.534274 2.066202 8.787057 6.672105 9.484163 3.777382 7.382908 6.836684 5.044007 8.791217 8.468277 7.742377 6.145547 6.616584 0.000000 1.972705 3.239654 8.798003 6.757635 1.029763 4.550681 3.992544 2.576423 3.905604 5.943041 2.478525 6.384360 5.030013 4.926837 6.643235 6.199657 2.084350 8.160880 5.044069 9.089669 2.921880 7.151417 6.741323 5.133548 7.722672 7.072029 6.127439 4.582538 4.879101 1.788406 0.000000 9.389979 8.324702 2.489624 3.396396 9.820473 5.818584 6.159916 7.670519 7.092658 4.619230 8.141592 3.899087 5.391694 7.427848 5.067758 6.487746 8.559326 2.125767 8.904818 1.099436 8.048137 3.574541 3.927171 5.996339 4.547445 7.010016 9.156709 9.462730 9.444818 10.535464 10.095601 0.000000 8.573778 6.881052 3.205423 2.809991 8.574305 5.118903 5.141729 6.641643 6.485292 4.190673 7.320294 2.684505 4.167322 7.090533 5.030115 6.410018 7.283451 2.204575 8.593843 1.104762 7.117697 2.455230 2.374213 4.617566 4.838966 7.131009 9.021424 8.982175 9.146211 9.188584 8.981976 1.794770 0.000000 8.606009 7.184402 3.122754 2.884044 8.804246 5.152560 5.159515 6.619312 6.515035 4.248011 7.338654 2.901361 4.234981 7.131381 5.092932 6.463497 7.483009 2.192693 8.632199 1.106231 6.830907 2.178373 3.241982 4.689688 4.908030 7.188198 9.064899 9.189954 9.007556 9.509606 9.144044 1.789337 1.786266 0.000000 0.5144954 0.2705140 0.1805524 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= 221 222 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9858 LenP2D= 32241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.606882346455 -913.436409397453 0.170472949002 -913.881948653394 -0.445539255942 -913.957647814352 -0.075699160958 -914.026630781383 -0.068982967031 -914.030564136546 -0.003933355163 -914.031619261701 -0.001055125154 -914.031700675127 -0.000081413426 -914.031708996674 -0.000008321547 -914.031711307164 -0.000002310490 -914.031665976988 0.000045330176 -914.031666397973 -0.000000420985 -914.031666298866 0.000000099107 -914.031666581686 -0.000000282821 -914.031666597502 -0.000000015816 -914.031666598210 -0.000000000708 -914.031666598317 -0.000000000107 -914.031666598339 -0.000000000021 -914.031666598 18 9.106561518426e+02 -5.176200427592e+03 1.829950344905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04726617e-02 -4.44337099e-01 -2.50686174e-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 8 8 8 7 7 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 0.080483008 0.034308096 0.000291546 -0.029987805 -0.058182956 0.019538517 -0.033442011 0.061944963 0.006761571 0.005520454 -0.006074938 -0.003109053 -0.002432156 0.009174578 -0.002217856 0.010418247 -0.010975951 -0.003181778 0.006614999 0.020730991 -0.001707829 -0.007520365 0.000335074 -0.010369911 -0.005330108 -0.017555699 -0.002304947 -0.012894276 0.000151535 0.001856315 -0.069834492 -0.029187855 -0.002514597 -0.011645403 -0.003772284 0.003194991 -0.009102852 -0.015041958 -0.001086816 -0.006626894 0.015455603 0.003748095 -0.023339519 -0.004405784 0.003200010 0.017000492 0.008102945 -0.001152461 0.043892082 0.038662988 -0.011925179 0.032431218 -0.046403306 -0.005781916 0.018584366 0.008355310 -0.000787160 -0.014822280 -0.008734393 0.000534855 0.001251406 0.001781938 0.008328019 0.002107153 0.000710467 0.006646376 -0.001085154 -0.000555430 -0.005728697 0.000858207 -0.000307881 -0.000396230 0.007227176 -0.002618315 -0.001669842 -0.000746075 0.003040600 0.000664229 -0.001555704 0.003077333 0.003368801 -0.002698774 -0.000190543 0.000168960 -0.001918018 0.003911410 -0.002301919 0.001412514 -0.010712173 0.004138200 -0.002917401 0.009175913 -0.005083871 0.003958567 0.003391292 -0.000082856 0.003679190 -0.004045672 0.002174890 0.002460210 -0.003545897 -0.003212457 0.080483008 0.018380822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.050698862096 -914.050761956469 -0.000063094373 -914.050760100397 0.000001856072 -914.050773770512 -0.000013670115 -914.050773500084 0.000000270428 -914.050774146712 -0.000000646628 -914.050774266855 -0.000000120143 -914.050774286855 -0.000000020000 -914.050774288418 -0.000000001563 -914.050774288689 -0.000000000271 -914.050774288724 -0.000000000035 -914.050774288749 -0.000000000025 -914.050774289 12 9.096988361646e+02 -5.144796102271e+03 1.814721917184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773176 -18.746126 -18.740308 -14.063956 -14.019643 -10.016243 -10.015348 -10.005931 -9.968138 -9.967163 -9.941457 -9.934304 -9.933422 -9.932825 -9.926661 -9.926348 -9.918079 -9.916943 -9.913361 -9.894856 -0.966139 -0.961569 -0.950877 -0.883738 -0.830935 -0.817423 -0.771402 -0.726366 -0.720117 -0.684757 -0.681168 -0.650987 -0.618239 -0.589593 -0.579022 -0.557682 -0.533780 -0.505251 -0.493607 -0.478189 -0.464276 -0.450733 -0.441660 -0.440354 -0.432177 -0.423063 -0.410774 -0.405019 -0.394344 -0.383961 -0.381491 -0.373706 -0.369084 -0.359722 -0.354933 -0.351553 -0.349993 -0.346062 -0.345025 -0.329565 -0.326544 -0.324107 -0.312376 -0.276246 -0.266971 -0.233435 -0.229927 -0.225748 -0.211282 -0.210139 -0.192465 -0.107860 -0.078123 -0.040359 -0.027771 -0.002660 0.002966 0.056694 0.061905 0.074411 0.091811 0.095727 0.103257 0.107921 0.108242 0.119819 0.123887 0.126125 0.130366 0.141758 0.147192 0.153028 0.157963 0.165201 0.174961 0.180002 0.181460 0.194658 0.195101 0.195840 0.208109 0.213280 0.223629 0.229392 0.235196 0.236933 0.245337 0.250919 0.258685 0.262436 0.270223 0.275757 0.278245 0.286755 0.292464 0.301876 0.307114 0.313968 0.316633 0.323213 0.330438 0.335217 0.347481 0.355616 0.357650 0.371869 0.381607 0.385571 0.387858 0.391311 0.396267 0.404895 0.411571 0.414671 0.430220 0.435349 0.440837 0.453762 0.461810 0.468670 0.478936 0.483052 0.489983 0.495109 0.500490 0.518375 0.522513 0.539093 0.543332 0.553022 0.574006 0.584096 0.591145 0.611473 0.617335 0.644995 0.652851 0.671669 0.700354 0.704800 0.720360 0.733178 0.754861 0.774693 0.782475 0.785697 0.795350 0.822337 0.839918 0.842020 0.859852 0.864861 0.881240 0.901258 0.912551 0.926882 0.948425 0.959555 0.961641 0.980401 1.000503 1.018503 1.026650 1.037755 1.040018 1.072577 1.091809 1.096357 1.112154 1.131773 1.147568 1.151706 1.163358 1.180689 1.193291 1.206272 1.212591 1.279898 1.300355 1.312619 1.333874 1.389660 1.438991 1.443471 1.495712 1.673383 1.678641 1.719745 22.281457 22.412983 22.454990 22.522065 22.546830 22.575215 22.601757 22.613863 22.618143 22.644213 22.665970 22.697182 22.719262 22.756363 22.811171 31.458840 31.501245 41.542434 41.545634 41.554486 29.116931 29.117217 29.117620 22.046556 22.045255 15.958747 15.958371 15.954714 15.954777 15.957970 15.954495 15.955101 15.952246 15.949290 15.950777 15.954011 15.954305 15.954638 15.954699 15.955608 2.582108 2.419166 2.536725 2.029522 2.146665 1.601632 1.512360 1.593973 1.598606 1.616027 1.496678 1.554393 1.674983 1.557666 1.542093 1.676311 1.610911 1.614862 1.397704 1.446284 1.603710 1.122850 1.267668 1.464499 1.501733 1.419978 1.388892 1.346196 1.093927 1.115206 1.831371 1.530809 1.449585 1.628824 1.776857 1.675232 1.535085 1.397193 1.709152 1.515985 1.606579 1.424585 1.555407 1.393742 1.432631 1.983729 1.476460 2.352186 2.367928 2.344089 1.565332 1.786836 1.547120 1.971615 2.139096 1.747608 1.709055 1.188406 1.916968 1.453311 1.362729 1.253690 1.305033 1.652580 1.371730 1.589796 1.453946 1.434975 1.424850 1.361994 1.552810 1.351062 1.325597 1.609768 1.117990 1.636167 1.600960 1.422270 1.298529 1.809515 1.585255 1.496760 1.264373 1.658811 1.466857 1.184672 1.360975 1.656082 1.482553 1.447692 1.669500 1.553124 1.600372 1.623879 1.829652 1.470527 1.811670 1.669036 1.812851 1.960961 1.774313 1.517200 1.856936 1.601410 1.669443 2.493438 1.814598 2.391258 1.688529 1.983560 1.841343 1.789044 1.886438 1.912080 2.127559 1.807991 2.475131 2.170927 2.550837 2.187530 2.356449 2.406221 2.122352 2.713294 2.566175 2.552861 1.819324 2.108138 1.815675 2.559444 2.808341 1.947419 2.296187 2.374374 2.543192 2.451973 2.282569 2.565520 2.804493 2.420117 2.457571 2.480577 2.145445 2.557356 2.418814 2.572885 2.580935 2.609873 2.636762 2.683799 2.634383 2.780197 2.684462 3.010904 2.762770 2.919237 2.933751 2.962531 2.877463 2.950313 2.940494 2.855321 2.889235 2.799068 2.664921 2.542017 2.782561 2.939468 2.870979 2.844913 2.671173 2.860455 2.899557 2.864614 2.964760 2.961745 3.184488 2.805223 2.747850 2.702364 3.407263 3.218254 2.988685 3.222974 3.662023 5.061166 5.132644 5.169642 57.411026 57.406167 57.399670 57.410026 57.410514 57.401447 57.408005 57.390903 57.406195 57.393964 57.391704 57.400674 57.398091 57.396630 57.389307 80.073822 80.070838 105.844039 105.844769 105.843567 9.096988361646D+02 PT9608.300S Thu Mar 1 10:53:06 2018 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 O O O N N 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 -0.195178 -0.227604 -0.240516 -0.234154 -0.626825 -0.161098 0.473853 -0.482552 -0.049371 0.281071 -0.008214 -0.380724 -0.392106 0.367464 -0.303746 -0.371089 0.210627 0.225817 -0.843734 -0.802260 0.292761 0.222654 0.234686 0.275913 0.314784 0.239595 0.234176 0.278475 0.235474 0.325203 0.358074 0.272819 0.239867 0.235857 0.00000 -10.01624 -10.01535 -10.00593 -9.96814 -9.96716 -9.94146 -9.93430 -9.93342 -9.93283 -9.92666 -9.92635 -9.91808 -9.91694 -9.91336 -9.89486 -0.96614 -0.96157 -0.95088 -0.88374 -0.83093 -0.81742 -0.77140 -0.72637 -0.72012 -0.68476 -0.68117 -0.65099 -0.61824 -0.58959 -0.57902 -0.55768 -0.53378 -0.50525 -0.49361 -0.47819 -0.46428 -0.45073 -0.44166 -0.44035 -0.43218 -0.42306 -0.41077 -0.40502 -0.39434 -0.38396 -0.38149 -0.37371 -0.36908 -0.35972 -0.35493 -0.35155 -0.34999 -0.34606 -0.34502 -0.32956 -0.32654 -0.32411 -0.31238 -0.27625 -0.26697 -0.23344 -0.22993 -0.22575 -0.21128 -0.21014 -0.19246 -0.10786 -0.07812 -0.04036 -0.02777 -0.00266 0.00297 0.05669 0.06190 0.07441 0.09181 0.09573 0.10326 0.10792 0.10824 0.11982 0.12389 0.12613 0.13037 0.14176 0.14719 0.15303 0.15796 0.16520 0.17496 0.18000 0.18146 0.19466 0.19510 0.19584 0.20811 0.21328 0.22363 0.22939 0.23520 0.23693 0.24534 0.25092 0.25869 0.26244 0.27022 0.27576 0.27824 0.28675 0.29246 0.30188 0.30711 0.31397 0.31663 0.32321 0.33044 0.33522 0.34748 0.35562 0.35765 0.37187 0.38161 0.38557 0.38786 0.39131 0.39627 0.40490 0.41157 0.41467 0.43022 0.43535 0.44084 0.45376 0.46181 0.46867 0.47894 0.48305 0.48998 0.49511 0.50049 0.51837 0.52251 0.53909 0.54333 0.55302 0.57401 0.58410 0.59115 0.61147 0.61733 0.64499 0.65285 0.67167 0.70035 0.70480 0.72036 0.73318 0.75486 0.77469 0.78248 0.78570 0.79535 0.82234 0.83992 0.84202 0.85985 0.86486 0.88124 0.90126 0.91255 0.92688 0.94842 0.95955 0.96164 0.98040 1.00050 1.01850 1.02665 1.03776 1.04002 1.07258 1.09181 1.09636 1.11215 1.13177 1.14757 1.15171 1.16336 1.18069 1.19329 1.20627 1.21259 1.27990 1.30036 1.31262 1.33387 1.38966 1.43899 1.44347 1.49571 1.67338 1.67864 1.71974 22.28146 22.41298 22.45499 22.52206 22.54683 22.57521 22.60176 22.61386 22.61814 22.64421 22.66597 22.69718 22.71926 22.75636 22.81117 31.45884 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13251 0.85918 0.97097 0.87719 1.08803 1.27278 1.01264 0.24512 0.40781 0.37838 1.13251 0.85920 0.97255 0.85637 1.26123 1.04929 1.06887 0.43505 0.24468 0.38638 1.13251 0.85920 0.97109 0.87019 1.26803 1.09500 1.01681 0.41272 0.25559 0.39031 1.15921 0.83104 0.82014 0.73386 0.96212 0.94078 1.16530 0.09188 0.08592 0.42950 1.15914 0.83126 0.82713 0.73477 0.97257 1.03052 1.13822 0.18946 0.25565 0.47536 1.17428 0.81358 0.74869 0.52362 0.92860 0.92329 0.77827 -0.00729 0.04827 0.21307 1.17433 0.81380 0.75357 0.34913 0.88896 0.92578 0.79605 -0.14527 -0.16347 0.15864 1.17423 0.81394 0.71844 0.68651 0.87745 0.86801 0.92031 0.09689 0.09746 0.21962 1.17428 0.81371 0.74615 0.47918 0.89407 0.92582 0.81367 -0.05649 -0.05918 0.23005 1.17432 0.81388 0.75772 0.34545 0.88050 0.88285 0.82481 -0.07191 -0.08887 0.17882 1.17465 0.81356 0.78580 0.39831 0.87835 0.88927 0.68505 0.07459 0.15370 0.15730 1.17429 0.81418 0.73149 0.66756 0.91508 0.77272 0.95532 0.09508 0.07573 0.21160 1.17436 0.81397 0.74548 0.59952 0.87131 0.96901 0.76317 0.04026 0.19023 0.21619 1.17441 0.81385 0.75735 0.41417 0.91789 0.90393 0.74799 -0.06928 -0.20821 0.16463 1.17439 0.81398 0.75631 0.55416 0.97636 0.88824 0.74159 0.15230 0.03245 0.22410 1.17440 0.81400 0.75112 0.57556 0.90630 0.93271 0.76895 0.06174 0.20853 0.25034 1.17459 0.81411 0.79053 0.23498 0.85315 0.86088 0.74888 0.08213 0.07072 0.15819 1.17457 0.81415 0.79285 0.24537 0.83948 0.89538 0.73578 0.09930 0.01899 0.16620 1.17417 0.81430 0.72309 0.72419 0.91151 0.89471 0.93293 0.19067 0.19332 0.23846 1.17419 0.81427 0.72558 0.73123 0.92010 0.89636 0.92303 0.22611 0.17878 0.20842 0.49875 0.20596 0.51359 0.24610 0.50910 0.24322 0.50725 0.21231 0.50411 0.17979 0.51497 0.24887 0.51193 0.26385 0.50528 0.24651 0.50554 0.24941 0.48871 0.18131 0.46999 0.15748 0.50538 0.22076 0.50756 0.25182 0.50489 0.25484 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 O O O N N 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 -0.244605 -0.266144 -0.271450 -0.219761 -0.614081 -0.144389 0.448486 -0.472868 0.038746 0.302431 -0.010586 -0.413068 -0.383503 0.383263 -0.313889 -0.443643 0.211841 0.217931 -0.797350 -0.798072 0.295284 0.240302 0.247678 0.280440 0.316104 0.236160 0.224221 0.248205 0.245055 0.329984 0.372532 0.273861 0.240615 0.240271 0.00000 -2.01848412e-02 -4.09411493e-01 -1.70338573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0513 -1.0406 -0.4330 1.1283 -115.4425 -114.7512 -115.3016 13.9116 0.8337 3.1509 -0.2774 0.4139 -0.1365 13.9116 0.8337 3.1509 96.9612 110.3005 26.1735 -36.4804 -71.8383 20.5380 7.0112 7.5325 11.6014 0.2017 -4492.5416 -2676.1670 -210.9071 18.6631 202.9874 144.3678 -32.1472 97.8213 -72.6900 -1182.9763 -809.2337 -479.4721 -31.9775 33.2139 6.8083 0 -914.0507743 5.362E-9 2.789E-5 -0.2062508,0.3077404,-0.1014897,10.3428983,0.6198281,2.3425872 C01 [X(C15H14N2O3)] -0.0201848 -0.4094115 -0.1703386 @ 0.000007745 0.000013637 -0.000002451 0.000045766 0.000086027 -0.000008702 -0.000025701 0.000007431 -0.000012716 -0.000045046 0.000047175 0.000031151 0.000022800 -0.000020305 -0.000036245 -0.000046448 0.000002652 -0.000005585 0.000041914 0.000018473 0.000004604 -0.000061599 -0.000026513 -0.000032493 0.000068156 -0.000033997 -0.000010568 0.000031665 -0.000002618 0.000014462 -0.000039249 0.000045463 0.000008512 0.000037533 -0.000015124 -0.000020063 -0.000007038 0.000010250 -0.000002586 -0.000045904 0.000024594 0.000020257 0.000002182 -0.000001683 -0.000007373 0.000011495 0.000001295 0.000007032 -0.000040285 -0.000083747 0.000022570 0.000065751 -0.000065638 -0.000035144 -0.000028054 0.000001971 0.000048962 0.000000421 0.000004670 0.000085905 0.000022077 0.000013013 0.000000849 -0.000012643 -0.000001881 -0.000008420 0.000006981 -0.000014534 0.000003997 -0.000004453 0.000002595 0.000001710 -0.000008279 -0.000011663 0.000003789 0.000001428 -0.000006717 0.000002908 -0.000004006 -0.000012666 0.000001874 0.000004498 0.000007968 -0.000023899 0.000013004 -0.000004474 -0.000012189 -0.000000931 0.000011954 -0.000004337 -0.000010709 0.000020631 0.000005294 0.000003152 -0.000011924 0.000004112 -0.000006725 -0.000020919 -0.000026632 0.000000502 0.000014605 -0.000018585 256.1720999999999 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000268552 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30907.inp" -scrdir="/scratch/" chk=000268552-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 000268552 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000037 0.035087 0.010285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.3245832708 228 536 228 71 71 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 34 34 34 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 0 256.1720999999999 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383406 0.000000 7.713215 7.800245 0.000000 5.997547 5.465894 2.350616 0.000000 2.800654 2.332076 8.757020 6.585063 0.000000 3.573039 4.257196 4.262024 2.433040 4.606023 0.000000 3.644864 2.955296 5.127621 2.897658 3.771706 1.457065 0.000000 2.509840 2.466650 6.520070 4.378572 2.460193 2.406138 1.517479 0.000000 2.468939 4.657455 5.266069 3.764706 4.264523 1.416036 2.383092 2.463151 0.000000 4.883510 5.363877 2.866837 1.438394 5.967632 1.412248 2.540391 3.770744 2.489493 0.000000 1.270322 3.781829 6.552160 4.747399 2.918400 2.340317 2.420018 1.566118 1.476913 3.700233 0.000000 6.067557 4.444723 3.689682 1.510256 5.996699 2.844370 2.497623 3.978692 4.249469 2.549278 4.812156 0.000000 4.959058 3.053228 4.913448 2.571929 4.588156 2.427218 1.354732 2.631781 3.638193 2.924333 3.760994 1.516688 0.000000 3.186758 6.036326 5.269266 4.366280 5.442698 2.475713 3.728283 3.866505 1.424338 2.932205 2.637252 5.209937 4.884240 0.000000 5.260741 6.575285 2.790781 2.558088 6.843339 2.403270 3.785777 4.774935 2.814857 1.422032 4.265204 3.895232 4.335429 2.504623 0.000000 4.558886 6.826389 4.157600 3.832769 6.600352 2.761986 4.210356 4.784146 2.396894 2.469641 3.833886 5.002350 5.098687 1.415551 1.423422 0.000000 3.134536 1.266225 7.669056 5.411445 1.372985 3.694469 2.601828 1.554825 3.754233 4.987699 2.656992 4.692354 3.251644 5.103215 6.046453 6.065827 0.000000 7.315922 6.801478 1.267725 1.412960 7.995875 3.746631 4.302184 5.780712 4.977853 2.498313 6.084682 2.504368 3.846403 5.320587 3.051786 4.469437 6.813538 0.000000 3.148463 6.874841 6.671212 5.878544 5.780131 3.875924 4.954325 4.707999 2.576834 4.444648 3.207411 6.675177 6.209428 1.512513 3.892161 2.564247 5.788540 6.810591 0.000000 8.481314 7.242916 2.427275 2.511132 8.779941 4.935023 5.137276 6.648569 6.272073 3.863448 7.219594 2.819603 4.307929 6.767545 4.570705 5.984533 7.499351 1.527072 8.271984 0.000000 2.868192 2.941931 6.955574 4.870354 2.871294 3.050168 2.164246 1.112112 3.081566 4.337787 2.157310 4.448656 3.080977 4.405501 5.330012 5.330393 2.128958 6.215922 5.155772 7.023949 0.000000 6.885940 5.014393 3.903565 2.129717 6.722185 3.718640 3.267309 4.671826 5.120173 3.352794 5.632320 1.105086 2.138809 6.075402 4.635223 5.811357 5.374116 2.664968 7.545296 2.488126 4.930791 0.000000 6.586889 4.570586 4.032752 2.145973 6.265647 3.504622 3.153385 4.553510 4.842426 3.167718 5.375676 1.113018 2.148239 5.758286 4.398230 5.513023 4.990423 2.863118 7.199646 2.920076 5.179020 1.774618 0.000000 5.446707 2.568290 5.854082 3.548944 4.510210 3.440979 2.146145 2.971212 4.524587 4.017079 4.359426 2.236459 1.093502 5.846225 5.428491 6.160319 3.139409 4.708587 7.093825 4.897465 3.269997 2.513474 2.605026 0.000000 6.344057 7.490996 2.105456 2.831259 7.894596 3.400987 4.700027 5.800636 3.903808 2.177870 5.353478 4.309463 5.044249 3.475893 1.089423 2.181313 7.050077 2.785845 4.745486 4.275834 6.330684 4.919332 4.725626 6.124494 0.000000 5.335426 7.889709 4.567357 4.713022 7.545767 3.857951 5.306743 5.833446 3.398784 3.443799 4.771158 5.983047 6.175347 2.166293 2.161561 1.096446 7.097941 5.125825 2.765671 6.649448 6.353471 6.759093 6.450590 7.244147 2.473615 0.000000 4.241870 7.912774 6.795866 6.373752 6.865690 4.644861 5.857380 5.752297 3.483690 4.943283 4.284890 7.341320 7.048237 2.169156 4.092679 2.669837 6.858023 7.129762 1.102990 8.637259 6.195209 8.196760 7.842431 7.990159 4.749371 2.409710 0.000000 2.875962 6.651350 7.322943 6.350666 5.348118 4.236381 5.147944 4.729061 2.900864 4.952485 3.195629 6.994958 6.418573 2.171475 4.540082 3.297134 5.548874 7.368705 1.105216 8.785380 5.302650 7.941793 7.397258 7.223755 5.425451 3.541051 1.794568 0.000000 2.918350 6.969925 7.252670 6.359832 5.705247 4.239128 5.151067 4.685960 2.898177 4.960756 3.193611 7.070976 6.457806 2.173736 4.547334 3.303002 5.806475 7.340525 1.105341 8.771387 4.909019 7.857545 7.708975 7.274380 5.428736 3.546594 1.793676 1.762435 0.000000 3.710913 2.577405 9.597270 7.386650 1.019664 5.526713 4.620402 3.405236 5.235025 6.852489 3.918381 6.680689 5.276663 6.387404 7.756072 7.534273 2.066202 8.787057 6.672105 9.484163 3.777382 7.382907 6.836683 5.044007 8.791217 8.468277 7.742376 6.145546 6.616584 0.000000 1.972705 3.239655 8.798003 6.757635 1.029762 4.550681 3.992544 2.576423 3.905605 5.943041 2.478525 6.384360 5.030013 4.926837 6.643236 6.199658 2.084349 8.160880 5.044069 9.089669 2.921881 7.151416 6.741322 5.133547 7.722673 7.072029 6.127439 4.582538 4.879101 1.788406 0.000000 9.389979 8.324702 2.489624 3.396396 9.820472 5.818584 6.159916 7.670519 7.092658 4.619230 8.141593 3.899087 5.391694 7.427848 5.067758 6.487746 8.559326 2.125767 8.904818 1.099436 8.048137 3.574541 3.927171 5.996339 4.547445 7.010016 9.156708 9.462730 9.444819 10.535464 10.095601 0.000000 8.573779 6.881052 3.205423 2.809991 8.574305 5.118903 5.141729 6.641643 6.485292 4.190673 7.320294 2.684504 4.167323 7.090533 5.030115 6.410017 7.283451 2.204575 8.593843 1.104763 7.117697 2.455230 2.374214 4.617566 4.838965 7.131009 9.021423 8.982175 9.146212 9.188584 8.981976 1.794770 0.000000 8.606010 7.184402 3.122754 2.884044 8.804246 5.152560 5.159515 6.619312 6.515035 4.248010 7.338654 2.901360 4.234982 7.131381 5.092931 6.463497 7.483009 2.192693 8.632199 1.106231 6.830907 2.178374 3.241982 4.689689 4.908030 7.188198 9.064898 9.189954 9.007556 9.509606 9.144044 1.789336 1.786266 0.000000 C15H14N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:19,20,16,15,13,12,14,18,7,10,9,6,8,11,17,5,4,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s4s6;s1s8s9;s4;s7s12;s9;s10;s14s15;s2s5s8;s3s4;s14;s18;s8;s12;s12;s13;s15;s16;s19;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5144955 0.2705140 0.1805524 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= 11026 NPrTT= 57078 LenC2= 9858 LenP2D= 32241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.626861857264 -913.311141534026 0.315720323238 -913.897739301233 -0.586597767207 -913.950719992800 -0.052980691567 -914.030431378139 -0.079711385340 -914.047267235134 -0.016835856995 -914.050481726299 -0.003214491165 -914.050674278933 -0.000192552634 -914.050697050143 -0.000022771211 -914.050700844389 -0.000003794246 -914.050764445683 -0.000063601294 -914.050763899242 0.000000546442 -914.050764873885 -0.000000974644 -914.050764943011 -0.000000069125 -914.050765000299 -0.000000057289 -914.050765002094 -0.000000001795 -914.050765002161 -0.000000000066 -914.050765002188 -0.000000000027 -914.050765002244 -0.000000000056 -914.050765002 19 9.096989578694e+02 -5.144796484159e+03 1.814722178017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.98D+02 1.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.78D+02 2.59D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.84D-01 6.09D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.04D-04 1.76D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.43D-08 2.23D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.86D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.64D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.423 -18.052 232.056 -2.474 -3.426 92.195 514.509 -62.786 514.227 -14.550 -8.944 155.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2866.100S Thu Mar 1 11:05:12 2018 -18.77317 -18.74613 -18.74030 -14.06396 -14.01964 -10.01624 -10.01535 -10.00593 -9.96814 -9.96716 -9.94145 -9.93430 -9.93342 -9.93282 -9.92665 -9.92634 -9.91807 -9.91694 -9.91336 -9.89486 -0.96614 -0.96157 -0.95087 -0.88374 -0.83093 -0.81742 -0.77140 -0.72636 -0.72011 -0.68476 -0.68117 -0.65099 -0.61824 -0.58959 -0.57902 -0.55768 -0.53378 -0.50525 -0.49360 -0.47819 -0.46427 -0.45073 -0.44166 -0.44035 -0.43218 -0.42306 -0.41077 -0.40502 -0.39434 -0.38396 -0.38149 -0.37370 -0.36908 -0.35972 -0.35493 -0.35155 -0.34999 -0.34606 -0.34502 -0.32956 -0.32654 -0.32410 -0.31237 -0.27625 -0.26697 -0.23343 -0.22993 -0.22575 -0.21128 -0.21014 -0.19246 -0.10786 -0.07812 -0.04035 -0.02776 -0.00266 0.00297 0.05670 0.06191 0.07441 0.09182 0.09573 0.10327 0.10793 0.10825 0.11984 0.12389 0.12613 0.13037 0.14176 0.14719 0.15303 0.15796 0.16521 0.17496 0.18000 0.18146 0.19468 0.19512 0.19586 0.20812 0.21329 0.22367 0.22941 0.23521 0.23697 0.24534 0.25095 0.25868 0.26245 0.27024 0.27579 0.27824 0.28678 0.29247 0.30192 0.30716 0.31401 0.31661 0.32324 0.33044 0.33527 0.34747 0.35561 0.35769 0.37187 0.38164 0.38557 0.38789 0.39131 0.39629 0.40493 0.41161 0.41468 0.43024 0.43538 0.44085 0.45378 0.46183 0.46867 0.47897 0.48305 0.48999 0.49512 0.50050 0.51839 0.52250 0.53909 0.54330 0.55302 0.57401 0.58408 0.59114 0.61147 0.61736 0.64499 0.65287 0.67165 0.70034 0.70482 0.72036 0.73317 0.75483 0.77472 0.78247 0.78571 0.79535 0.82233 0.83992 0.84202 0.85987 0.86486 0.88126 0.90127 0.91257 0.92690 0.94844 0.95957 0.96167 0.98041 1.00052 1.01851 1.02665 1.03777 1.04001 1.07258 1.09181 1.09637 1.11216 1.13179 1.14759 1.15172 1.16337 1.18069 1.19328 1.20624 1.21258 1.27991 1.30036 1.31263 1.33388 1.38968 1.43900 1.44346 1.49570 1.67339 1.67864 1.71975 22.28146 22.41298 22.45500 22.52207 22.54684 22.57522 22.60175 22.61386 22.61815 22.64421 22.66597 22.69719 22.71927 22.75637 22.81118 31.45884 31.50124 41.54243 41.54563 41.55449 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 O O O N N 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 -0.244621 -0.266169 -0.271480 -0.219715 -0.614104 -0.144296 0.448490 -0.472802 0.038664 0.302217 -0.010530 -0.412954 -0.383487 0.383292 -0.313906 -0.443662 0.211907 0.218017 -0.797373 -0.798075 0.295260 0.240272 0.247633 0.280443 0.316085 0.236148 0.224226 0.248203 0.245057 0.329981 0.372529 0.273859 0.240619 0.240273 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 O O O N N C C C C C C C C C C C C C C C -0.244621 -0.266169 -0.271480 -0.219715 0.088407 -0.144296 0.448490 -0.177543 0.038664 0.302217 -0.010530 0.074951 -0.103044 0.383292 0.002179 -0.207514 0.211907 0.218017 -0.079888 -0.043324 0.00000 5.64740704e-03 -4.17297525e-01 1.51002238e-01 2.59423157e+02 -1.80522996e+01 2.32056135e+02 -2.47447240e+00 -3.42597664e+00 9.21954958e+01 -10.3557 -2.4036 -2.3020 -0.0010 -0.0008 -0.0008 32.2704 48.0255 70.5169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2544 48.0009 70.5042 76.8124 85.6899 116.0964 122.5075 160.7430 184.6694 200.1849 206.4655 228.2884 253.6274 282.7959 310.2600 343.3832 355.4579 367.7063 403.3036 417.6055 429.6052 492.8484 500.3402 523.4140 529.9979 566.2504 566.3347 582.1728 595.6930 618.0723 630.6419 668.1814 690.6885 733.6762 763.2508 774.4087 787.6239 820.1221 849.2756 851.5561 890.0009 926.4486 956.8926 978.3941 982.6948 989.7779 1013.2800 1030.9124 1035.0861 1042.2594 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