Gaussian 09 GINC-KIMIK2026 CBGUSER 000033084 EM64L-G09RevD.01 2-May-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 242.1686999999999 0 1 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10719.inp" -scrdir="/scratch/" chk=000033084.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 000033084 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 12 16 19 6 7 10 5 8 9 11 8 20 21 9 22 23 24 25 26 27 28 29 30 12 31 13 14 15 17 32 18 33 17 18 34 35 36 37 38 1.222 1.3611 1.4268 1.4671 1.467 1.4617 1.3493 1.4646 1.4657 1.2866 1.5311 1.0968 1.0986 1.5313 1.0986 1.0969 1.097 1.0981 1.0983 1.0966 1.096 1.0956 1.0956 1.4913 1.1043 1.4789 1.3827 1.3828 1.3949 1.0849 1.3949 1.086 1.3949 1.3948 1.0847 1.0866 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 6 6 7 5 5 8 4 3 3 3 8 8 20 3 3 3 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 3 3 3 28 28 29 5 5 12 1 1 11 12 12 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16 2 2 2 36 36 37 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 7 10 10 8 9 9 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 12 31 31 11 13 13 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 36 37 38 37 38 38 117.0745 110.194 110.7664 110.7728 115.0748 116.2898 111.5312 112.3404 110.9018 109.8045 110.8833 108.2868 109.5832 107.2772 110.9644 110.8858 109.7618 109.5615 108.2802 107.2805 111.8641 109.5576 110.0011 108.3578 109.9404 106.9831 111.841 109.7958 110.6654 109.8449 107.8203 106.7262 112.2697 110.5237 110.5235 108.3416 108.3309 106.6535 118.0719 126.5172 115.41 116.6439 123.2523 120.1023 119.1239 119.1143 121.7618 119.1218 122.8045 118.0734 119.1163 121.9035 118.9802 119.9934 120.0046 120.002 119.9968 116.1831 123.8201 120.0013 119.6815 120.3172 107.1665 111.5534 111.5575 106.964 106.9652 112.2786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 31 31 1 1 11 11 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 2 2 18 18 2 2 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 17 18 36 37 38 8 20 21 8 20 21 9 22 23 9 22 23 28 29 30 28 29 30 11 11 6 24 25 6 24 25 7 26 27 7 26 27 12 31 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 13 1 13 14 15 14 15 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 -0.007 -179.9634 -179.9927 63.2411 -63.223 -57.4531 -177.091 64.5333 179.6165 59.9786 -58.3971 57.4057 -64.5978 177.0475 -179.6676 58.3288 -60.0258 61.3045 -59.7863 -177.6186 -61.2899 177.6193 59.787 -149.9949 76.9197 171.5297 51.3516 -65.9824 -53.2122 -173.3904 69.2756 -172.2098 65.5844 -51.9751 53.1172 -69.0886 173.3519 179.8226 0.1755 55.6712 176.5482 -66.8513 176.2133 -62.9097 53.6908 -67.0713 53.8057 170.4062 -55.5107 66.667 -177.3946 67.2621 -170.5603 -54.6219 -176.0342 -53.8565 62.0819 -89.7284 89.8414 89.9576 -90.4726 179.5376 -0.4643 -0.0026 179.9955 179.9999 0.1993 0.002 -179.7987 -179.9999 -0.0125 -0.002 179.9855 0.0037 -179.9544 179.8138 -0.1443 -0.0037 179.9915 -179.9915 0.0037 -179.9657 -0.011 -0.0093 179.9454 179.9657 -0.0295 0.0093 -179.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9708 LenP2D= 30895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.44D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00388 0.00576 0.00712 0.00876 0.01073 0.01337 0.01364 0.01878 0.02139 0.02157 0.02159 0.02164 0.02174 0.02205 0.02211 0.02216 0.02244 0.02267 0.02335 0.02772 0.03046 0.03821 0.04255 0.04597 0.04799 0.05452 0.05480 0.05705 0.06105 0.06149 0.07089 0.07545 0.07957 0.08950 0.09041 0.09100 0.09138 0.09248 0.09985 0.10084 0.10706 0.12646 0.14830 0.15409 0.15905 0.15996 0.15999 0.16001 0.16003 0.16007 0.16011 0.16025 0.16079 0.16255 0.16388 0.17829 0.21344 0.21646 0.22013 0.22864 0.24026 0.24268 0.24794 0.25128 0.25190 0.28007 0.29306 0.29718 0.31315 0.32482 0.33146 0.33673 0.33845 0.33858 0.33890 0.33981 0.34012 0.34034 0.34052 0.34073 0.34164 0.34168 0.34185 0.34205 0.34226 0.34294 0.34771 0.35206 0.35235 0.35346 0.35508 0.35895 0.36300 0.36971 0.40663 0.42350 0.43176 0.43873 0.46413 0.46484 0.48162 0.48552 0.54373 0.56367 0.60090 0.75241 0.90686 RFO step: Lambda=-2.77532596D-08. 1 2 3 0.00245189 0.00000407 0.00000000 0.00000192 0.00000012 0.00000012 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 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 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 2.42717 2.64627 2.76916 2.79985 2.79578 2.79013 2.57347 2.79178 2.80126 2.51040 2.90358 2.08855 2.11740 2.91241 2.11818 2.08902 2.08252 2.09886 2.09938 2.08556 2.11448 2.08700 2.08713 2.80060 2.08323 2.83515 2.68371 2.69762 2.66660 2.06365 2.64564 2.06894 2.67925 2.68376 2.06803 2.06776 2.07829 2.09236 2.09236 2.05520 1.92083 1.96785 1.96266 2.00433 2.17862 2.02840 2.12579 1.91752 1.90186 1.94870 1.90093 1.90907 1.88492 1.94133 1.94651 1.90185 1.89835 1.89398 1.88013 1.93240 1.87437 1.91657 1.94213 1.90087 1.89709 1.92482 1.91832 1.90944 1.92315 1.89561 1.89199 1.97845 1.91231 1.91380 1.88643 1.88635 1.88400 2.17321 2.16428 1.94569 2.01508 2.08721 2.18089 2.18229 2.03809 2.06280 2.11339 2.07532 2.09448 2.11765 2.05470 2.11084 2.17615 2.01187 2.09516 2.08832 2.08241 2.11246 2.08906 2.12365 2.07048 1.83459 1.94223 1.94215 1.91509 1.91519 1.91317 0.00158 -3.14062 -3.14091 1.07036 -1.06890 -1.07306 3.12878 1.04821 3.00337 0.92203 -1.15854 1.05885 -1.06380 -3.13710 -3.01467 1.14587 -0.92743 1.09651 -1.01219 -3.07700 -1.08767 3.08681 1.02201 2.87240 0.14587 2.65195 0.52842 -1.53153 -0.86756 -2.99110 1.23214 -2.72405 1.43540 -0.64013 0.83771 -1.28603 2.92163 3.09109 -0.05177 0.95749 3.04068 -1.15154 3.03941 -1.16058 0.93038 -1.18731 0.89588 2.98684 -0.91265 1.20823 -3.00494 1.23783 -2.92448 -0.85446 -3.00457 -0.88369 1.18633 3.14059 0.00275 0.00012 -3.13772 -3.13177 0.00677 0.00592 -3.13872 3.13741 -0.00382 -0.00110 3.14086 -3.13836 0.00240 0.00040 3.14116 0.00080 -3.14093 -3.14116 0.00030 0.00058 -3.14129 -3.14015 0.00116 3.14116 -0.00029 0.00021 -3.14125 3.14128 -0.00004 -0.00089 3.14097 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 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0.00014 -0.00060 -0.00003 0.00054 0.00057 0.00058 0.00000 0.00003 0.00004 -0.00067 -0.00070 -0.00068 -0.00005 -0.00009 -0.00007 0.00036 0.00003 0.00004 0.00003 -0.00003 0.00005 0.00004 -0.00003 0.00004 0.00003 -0.00003 0.00007 0.00011 0.00009 0.00003 0.00007 0.00005 0.00003 0.00008 0.00005 -0.00060 -0.00042 -0.00030 -0.00012 -0.00077 -0.00068 -0.00096 -0.00086 0.00015 0.00021 0.00006 0.00011 -0.00010 -0.00004 -0.00002 0.00004 -0.00005 0.00000 -0.00011 -0.00005 -0.00003 -0.00004 -0.00009 -0.00010 0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00011 -0.00012 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00014 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00008 -0.00006 -0.00008 -0.00011 -0.00022 0.00036 -0.00008 0.00001 0.00003 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-0.00065 -0.00223 -0.00180 -0.00245 -0.00203 0.00053 0.00069 0.00010 0.00026 -0.00038 -0.00032 0.00001 0.00007 -0.00012 -0.00006 -0.00028 -0.00022 -0.00010 -0.00004 -0.00017 -0.00011 0.00003 -0.00002 0.00002 -0.00004 0.00007 0.00002 0.00009 0.00003 2.42720 2.64629 2.76914 2.79984 2.79577 2.79015 2.57348 2.79167 2.80115 2.51043 2.90356 2.08853 2.11738 2.91239 2.11816 2.08901 2.08253 2.09882 2.09936 2.08558 2.11446 2.08698 2.08711 2.80046 2.08320 2.83514 2.68369 2.69760 2.66659 2.06364 2.64562 2.06893 2.67921 2.68375 2.06801 2.06775 2.07828 2.09235 2.09235 2.05523 1.92075 1.96780 1.96258 2.00422 2.17840 2.02876 2.12571 1.91753 1.90189 1.94867 1.90089 1.90909 1.88493 1.94141 1.94642 1.90190 1.89838 1.89393 1.88011 1.93247 1.87439 1.91663 1.94202 1.90093 1.89700 1.92496 1.91841 1.90932 1.92320 1.89551 1.89193 1.97840 1.91234 1.91382 1.88644 1.88634 1.88400 2.17314 2.16424 1.94580 2.01507 2.08718 2.18093 2.18229 2.03808 2.06281 2.11338 2.07528 2.09452 2.11763 2.05467 2.11089 2.17615 2.01187 2.09517 2.08831 2.08238 2.11249 2.08907 2.12365 2.07046 1.83461 1.94224 1.94216 1.91506 1.91516 1.91319 0.00174 -3.14045 -3.14108 1.07019 -1.06910 -1.07328 3.12858 1.04800 3.00337 0.92204 -1.15853 1.05890 -1.06379 -3.13703 -3.01482 1.14568 -0.92756 1.09667 -1.01204 -3.07687 -1.08729 3.08718 1.02236 2.87217 0.14547 2.65267 0.52922 -1.53066 -0.86681 -2.99027 1.23304 -2.72487 1.43436 -0.64107 0.83681 -1.28714 2.92062 3.09188 -0.05172 0.95730 3.04048 -1.15189 3.03924 -1.16076 0.93005 -1.18749 0.89569 2.98651 -0.91213 1.20898 -3.00429 1.23832 -2.92376 -0.85385 -3.00412 -0.88301 1.18690 3.13905 0.00143 -0.00075 -3.13837 -3.13400 0.00497 0.00347 -3.14074 3.13794 -0.00313 -0.00100 3.14112 -3.13874 0.00208 0.00041 3.14123 0.00069 -3.14099 -3.14144 0.00008 0.00048 -3.14134 -3.14032 0.00105 3.14120 -0.00032 0.00023 -3.14128 3.14136 -0.00002 -0.00080 3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.009307 0.002452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.686190e-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 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 12 16 19 6 7 10 5 8 9 11 8 20 21 9 22 23 24 25 26 27 28 29 30 12 31 13 14 15 17 32 18 33 17 18 34 35 36 37 38 1.2844 1.4003 1.4654 1.4816 1.4795 1.4765 1.3618 1.4773 1.4824 1.3284 1.5365 1.1052 1.1205 1.5412 1.1209 1.1055 1.102 1.1107 1.1109 1.1036 1.1189 1.1044 1.1045 1.482 1.1024 1.5003 1.4202 1.4275 1.4111 1.092 1.4 1.0948 1.4178 1.4202 1.0944 1.0942 1.0998 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 6 6 7 5 5 8 4 3 3 3 8 8 20 3 3 3 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 3 3 3 28 28 29 5 5 12 1 1 11 12 12 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16 2 2 2 36 36 37 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 7 10 10 8 9 9 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 12 31 31 11 13 13 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 36 37 38 37 38 38 117.7542 110.0554 112.7497 112.4521 114.8394 124.8256 116.2188 121.7989 109.8658 108.9685 111.6524 108.915 109.3819 107.998 111.2298 111.5269 108.9681 108.7672 108.5169 107.7238 110.7186 107.3936 109.8112 111.2758 108.9121 108.6955 110.2843 109.9116 109.403 110.1884 108.6104 108.4032 113.357 109.5671 109.6526 108.0843 108.08 107.9455 124.516 124.0042 111.4798 115.4556 119.5884 124.9556 125.036 116.7741 118.1897 121.0881 118.907 120.0049 121.3321 117.7256 120.9422 124.6843 115.2717 120.0441 119.6517 119.3133 121.035 119.6943 121.676 118.6297 105.1141 111.2817 111.277 109.7263 109.7325 109.6168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 31 31 1 1 11 11 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 2 2 18 18 2 2 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 17 18 36 37 38 8 20 21 8 20 21 9 22 23 9 22 23 28 29 30 28 29 30 11 11 6 24 25 6 24 25 7 26 27 7 26 27 12 31 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 13 1 13 14 15 14 15 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 0.0908 -179.9442 -179.9607 61.327 -61.2436 -61.4818 179.2657 60.0579 172.0806 52.8282 -66.3796 60.6675 -60.9511 -179.7425 -172.7277 65.6537 -53.1377 62.8255 -57.9944 -176.2988 -62.3189 176.8611 58.5567 164.5765 8.3579 151.9457 30.276 -87.7505 -49.7076 -171.3773 70.5963 -156.0763 82.2422 -36.6769 47.9974 -73.6841 167.3969 177.1062 -2.966 54.8603 174.2182 -65.9785 174.1455 -66.4966 53.3067 -68.0281 51.3299 171.1332 -52.2908 69.2264 -172.1702 70.9224 -167.5603 -48.9569 -172.149 -50.6317 67.9717 179.9427 0.1577 0.007 -179.778 -179.4374 0.388 0.3394 -179.8352 179.7603 -0.2189 -0.0628 179.9579 -179.8148 0.1375 0.023 179.9753 0.0459 -179.9618 -179.9751 0.0172 0.0332 -179.9828 -179.9175 0.0665 179.9753 -0.0168 0.0119 -179.9803 179.9823 -0.0022 -0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85918 0.97633 0.84913 1.34001 1.08882 0.96280 0.42741 0.19347 0.34355 1.13222 0.85945 0.94096 0.88036 1.17227 0.99968 1.29886 0.34779 0.13087 0.46331 1.15939 0.83088 0.83615 0.72529 0.91408 0.98988 1.11871 0.05936 0.12788 0.28747 1.15919 0.83100 0.82831 0.71474 0.90711 0.99652 1.16596 0.04776 0.15172 0.29935 1.15985 0.83018 0.90080 0.78013 0.86438 0.87706 1.15652 -0.03832 0.21016 0.21309 1.17429 0.81417 0.73329 0.61371 0.90895 0.80617 0.93940 0.12913 0.07608 0.19098 1.17429 0.81416 0.73339 0.61068 0.83662 0.94542 0.87150 0.03421 0.20740 0.15182 1.17428 0.81415 0.73592 0.59692 0.82561 0.95433 0.87698 0.06485 0.19686 0.13668 1.17428 0.81413 0.73539 0.61565 0.91887 0.79465 0.94132 0.13768 0.07408 0.18018 1.17424 0.81429 0.73653 0.67260 0.83341 0.93910 0.92960 0.11685 0.20918 0.20588 1.17437 0.81386 0.77241 0.48195 0.91172 0.77678 0.91931 0.08013 0.22374 0.18503 1.17452 0.81366 0.79482 0.33767 0.94347 0.88191 0.68679 0.12122 0.06603 0.15745 1.17426 0.81381 0.75567 0.40708 0.91837 0.92800 0.81263 -0.09683 -0.27409 0.22473 1.17435 0.81383 0.75291 0.57705 0.94659 0.93887 0.74661 0.15300 0.03695 0.21937 1.17435 0.81398 0.75527 0.54027 0.92121 0.97053 0.73914 0.05181 0.18422 0.20642 1.17441 0.81396 0.78246 0.25782 0.84202 0.91620 0.80508 0.01598 -0.14218 0.18168 1.17425 0.81406 0.74698 0.51063 0.91255 0.94853 0.80662 0.02563 0.16573 0.28367 1.17430 0.81407 0.74822 0.54416 0.95299 0.90694 0.79041 0.16329 0.02091 0.24258 1.17427 0.81430 0.74886 0.68136 0.98548 0.70908 0.97487 0.23621 0.05997 0.18157 0.51833 0.26215 0.51809 0.28658 0.51789 0.28901 0.51860 0.26794 0.51665 0.25543 0.51668 0.27243 0.51706 0.26801 0.52090 0.26859 0.51782 0.28942 0.51659 0.25372 0.51687 0.25632 0.50835 0.25323 0.52010 0.23898 0.51364 0.20154 0.51987 0.22637 0.51482 0.22640 0.51581 0.22932 0.51625 0.25769 0.51602 0.25574 0.4711 5.6874 -1.7749 5.9765 -95.1556 -112.9380 -114.5267 -9.3809 -3.0834 -2.8542 12.3845 -5.3979 -6.9866 -9.3809 -3.0834 -2.8542 22.4009 50.8208 0.2567 -60.4014 17.9967 -2.2720 -7.4039 -10.4248 2.0197 -12.0704 -8770.6049 -1680.2807 -302.1439 -116.8827 8.6162 -151.4102 -8.7580 21.4810 20.1979 -1531.4758 -1627.3423 -325.6658 -60.6681 -26.7709 -14.4797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392588 0.000000 7.383785 10.603327 0.000000 4.689409 7.990167 2.863870 0.000000 3.584438 6.753898 4.221319 1.361820 0.000000 7.148298 9.513549 1.481618 2.479829 3.667575 0.000000 6.442403 10.424744 1.479463 2.481266 3.755318 2.426397 0.000000 5.948438 8.215063 2.470479 1.477349 2.393199 1.536510 2.899590 0.000000 5.029920 9.274119 2.493062 1.482364 2.521439 2.919269 1.541181 2.512971 0.000000 8.758823 11.915775 1.476472 4.288940 5.640999 2.463140 2.457084 3.803825 3.818673 0.000000 2.341441 6.773375 5.108804 2.350722 1.328445 4.812554 4.324326 3.631246 2.914716 6.512879 0.000000 1.284403 5.737616 6.559886 3.739215 2.488429 6.139909 5.794554 4.868801 4.393883 7.965746 1.482012 0.000000 2.409052 4.243047 7.314524 4.458274 3.097286 6.618918 6.769277 5.264692 5.443524 8.720421 2.644819 1.500295 0.000000 3.728037 3.760095 6.969581 4.254052 2.993892 6.037305 6.693109 4.681269 5.514148 8.336710 3.165133 2.591160 1.420157 0.000000 2.782026 3.676296 8.728194 5.866681 4.507838 8.043309 8.127040 6.688607 6.775928 10.132912 3.892371 2.493643 1.427518 2.443362 0.000000 5.054145 1.400344 9.391050 6.699436 5.424492 8.382852 9.129432 7.049960 7.936746 10.736129 5.379949 4.343440 2.845876 2.445592 2.438614 0.000000 4.873557 2.496139 8.107495 5.521629 4.336494 7.037339 7.961176 5.725927 6.851419 9.427904 4.574891 3.872847 2.465280 1.411105 2.823577 1.417797 0.000000 4.181781 2.382419 9.663340 6.842562 5.492142 8.823146 9.199069 7.461430 7.900827 11.050720 5.100680 3.800570 2.465020 2.826946 1.400013 1.420185 2.458310 0.000000 7.467635 1.465377 10.695969 8.296568 7.188726 9.479992 10.707685 8.267140 9.681639 11.933262 7.461885 6.639713 5.151615 4.302755 4.890502 2.453461 2.892509 3.727296 0.000000 8.062206 9.886684 2.116891 3.423583 4.509195 1.105215 3.382730 2.164103 3.920955 2.653973 5.727381 6.995760 7.334139 6.597087 8.750109 8.846532 7.456121 9.420848 9.701889 0.000000 7.218077 9.435715 2.162350 2.800622 3.846650 1.120480 2.709741 2.181520 3.324690 2.807741 4.953951 6.211110 6.639286 6.045917 8.033133 8.329457 7.003840 8.781284 9.392125 1.800625 0.000000 6.509174 10.399441 2.159215 2.816140 3.948724 2.714676 1.120891 3.329033 2.177887 2.793096 4.479410 5.873460 6.810268 6.737971 8.135777 9.120892 7.976976 9.187620 10.684895 3.718954 2.514122 0.000000 6.947840 11.366991 2.115196 3.421896 4.628877 3.383455 1.105459 3.893974 2.163198 2.648807 5.001025 6.459360 7.564344 7.613137 8.878972 10.044192 8.921293 10.021540 11.708328 4.213475 3.718907 1.798019 0.000000 5.983432 7.380528 3.434610 2.090545 2.459141 2.191835 3.863005 1.102021 3.420488 4.640208 3.787536 4.786302 4.871210 4.042103 6.262752 6.297182 4.919983 6.868541 7.322297 2.560621 2.478561 4.086905 4.909868 0.000000 6.256379 8.479100 2.759271 2.128001 2.898714 2.168110 3.366833 1.110671 2.868901 4.074907 4.022987 5.216025 5.605981 5.035234 6.996365 7.338650 6.036724 7.752802 8.513611 2.443008 3.092121 4.061267 4.177893 1.797973 0.000000 5.238977 9.590451 2.832332 2.133848 2.997801 3.437370 2.188880 2.896031 1.110942 4.141258 3.275838 4.683819 5.758034 5.873806 7.050728 8.256182 7.201082 8.187431 10.015281 4.267440 4.100611 3.097888 2.445000 3.872974 2.815763 0.000000 4.428371 9.286781 3.428446 2.121884 2.714097 3.858794 2.163068 3.433858 1.103633 4.612642 2.626069 4.014331 5.248045 5.571539 6.478206 7.912451 6.959802 7.700789 9.836871 4.915239 4.043449 2.417245 2.531389 4.190743 3.878915 1.796202 0.000000 8.993179 12.061898 2.177603 4.635097 5.932616 2.802739 2.792054 4.247238 4.249255 1.118936 6.789577 8.204714 8.932255 8.540753 10.325710 10.900917 9.604286 11.223988 12.066869 3.069301 2.686829 2.664353 3.059118 4.939573 4.752906 4.799937 4.884129 0.000000 9.480937 12.176481 2.119404 4.867615 6.187549 2.701044 3.407137 4.068348 4.604957 1.104395 7.179918 8.604549 9.235801 8.712921 10.661910 11.062490 9.706864 11.492591 12.073363 2.416487 3.167182 3.799259 3.654144 4.799303 4.181082 4.812741 5.507141 1.799694 0.000000 9.100256 12.713599 2.120534 4.868414 6.226091 3.412597 2.699989 4.582824 4.084093 1.104460 6.947125 8.425944 9.315327 9.058579 10.708101 11.489033 10.218660 11.707175 12.806617 3.657288 3.814400 3.157686 2.415668 5.521563 4.726973 4.239062 4.776785 1.799697 1.786384 0.000000 2.441406 7.767647 5.069648 2.674206 2.148971 5.088631 4.048315 4.100686 2.630853 6.412502 1.102399 2.146655 3.552970 4.241702 4.637141 6.367754 5.645526 5.941760 8.521732 6.076612 5.261762 4.239416 4.513844 4.497375 4.442746 2.913574 2.017553 6.704677 7.188014 6.683107 0.000000 4.090696 4.660953 5.958833 3.353629 2.241431 4.971725 5.799689 3.624551 4.718271 7.308420 2.841258 2.822525 2.169962 1.092037 3.432122 3.436741 2.173700 3.918963 4.963519 5.506656 5.014803 5.878167 6.764697 2.950295 4.024192 5.114242 4.933315 7.529689 7.646577 8.064410 3.939829 0.000000 2.384847 4.557210 9.168715 6.318378 4.996141 8.629951 8.421965 7.303342 7.030509 10.572843 4.120841 2.638836 2.165806 3.425274 1.094836 3.439584 3.918151 2.175991 5.863272 9.411841 8.628148 8.428517 9.074115 7.004530 7.599713 7.265075 6.586710 10.768373 11.179071 11.061123 4.638189 4.322133 0.000000 5.845880 2.787086 8.107559 5.752642 4.731066 6.908722 8.148826 5.681204 7.171697 9.357095 5.229093 4.755671 3.448784 2.168157 3.917859 2.192627 1.094353 3.456683 2.588892 7.179614 6.866393 8.167157 9.160369 4.747128 5.975950 7.534717 7.419274 9.522815 9.523361 10.219630 6.327933 2.492999 5.012324 0.000000 4.834367 2.560631 10.730617 7.895940 6.539253 9.910660 10.223622 8.548877 8.905018 12.120802 6.054468 4.676647 3.465029 3.920894 2.183160 2.168730 3.439700 1.094209 4.023287 10.514941 9.856433 10.197686 11.018621 7.962691 8.826166 9.172054 8.646688 12.285307 12.577883 12.760504 6.820058 5.012931 2.537546 4.349782 0.000000 8.381839 2.048724 11.786976 9.395740 8.279629 10.557151 11.805647 9.356982 10.777274 13.013330 8.514604 7.627834 6.129387 5.368353 5.709590 3.327898 3.964188 4.430720 1.099781 10.752734 10.456028 11.771106 12.806916 8.402306 9.589514 11.103683 10.917480 13.135978 13.135386 13.895665 9.561516 6.059538 6.605910 3.683050 4.485107 0.000000 7.549676 2.133327 10.321278 8.018415 6.972772 9.107652 10.442513 7.859635 9.412738 11.565056 7.347975 6.645193 5.204823 4.229253 5.122711 2.778567 2.880839 4.097894 1.107231 9.246640 9.134165 10.523011 11.433740 6.926036 7.981260 9.653412 9.671698 11.784067 11.633219 12.430818 8.420150 4.759186 6.132051 2.386156 4.521657 1.804855 0.000000 7.553127 2.133268 10.294116 8.000786 6.968759 9.017939 10.329807 7.922201 9.420062 11.460903 7.347091 6.645605 5.203929 4.227115 5.122636 2.777907 2.878479 4.097990 1.107231 9.229681 8.821841 10.216467 11.366703 6.923137 8.285885 9.859080 9.585809 11.507997 11.598485 12.378494 8.421196 4.756326 6.132662 2.382317 4.522354 1.804924 1.809724 0.000000 0.7686385 0.1359009 0.1165476 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9612 LenP2D= 30418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.93D-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= 217 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.055735389717 -858.138463337113 -0.082727947396 -858.166584768963 -0.028121431849 -857.678741753595 0.487843015367 -858.315942760751 -0.637201007156 -858.341044004161 -0.025101243409 -858.345275216487 -0.004231212326 -858.345742776113 -0.000467559626 -858.345792353683 -0.000049577570 -858.345806095273 -0.000013741590 -858.345860545238 -0.000054449965 -858.345860540130 0.000000005108 -858.345860749712 -0.000000209582 -858.345860828822 -0.000000079110 -858.345860847975 -0.000000019153 -858.345860848796 -0.000000000821 -858.345860848878 -0.000000000082 -858.345860848877 0.000000000001 -858.345860848874 0.000000000003 -858.345860849 19 8.556576241443e+02 -4.739856070175e+03 1.656570542817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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. 1.85352777e-01 2.23760101e+00 -6.98304481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008742729 -0.069917049 0.000944900 -0.030419340 -0.010059050 0.004863564 0.001817621 0.005641931 0.005194141 0.070431933 0.019860424 -0.020227796 -0.025105620 -0.025467951 0.022106035 -0.008695635 0.000532156 0.006790677 -0.007137002 0.001634404 0.007341728 -0.000177038 -0.003579163 0.008934841 -0.000167533 0.006599099 -0.010164014 0.002488281 0.007840369 0.007379048 -0.031066792 0.005228599 -0.017602216 0.000464052 0.043523890 0.002170443 0.037592941 -0.018953267 -0.006187011 -0.006807022 0.021163866 -0.000371464 -0.029130089 -0.002690575 0.004169151 0.009322340 0.009804033 -0.001514443 0.023388420 0.008234017 -0.004103561 -0.011554120 -0.017283731 0.002209105 -0.011683139 0.018504110 0.001486276 0.003823956 0.000476656 0.004392302 0.001908873 -0.008700514 -0.011103644 0.000716518 -0.007688730 -0.012180377 0.000851646 0.006480521 0.000241714 -0.002582714 -0.004804404 -0.000759741 0.000638862 0.005718545 0.010287445 -0.000222660 0.008006051 0.009933335 -0.003987080 -0.001756091 -0.004442059 0.005303537 -0.006460337 -0.012429072 0.003712266 -0.002381542 0.004424467 -0.001316737 0.005968850 -0.001994517 0.006890081 0.001237344 0.000686413 0.007116294 -0.001341412 -0.000201438 0.004122569 -0.005677341 -0.000473291 -0.004391909 0.005684927 0.000665748 -0.006149842 0.000778540 0.001012187 -0.006065012 -0.001716138 0.000976671 0.006870847 0.002710487 -0.004943211 0.007940975 0.002848477 0.002487663 0.070431933 0.014485055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.402509248192 -858.402557229812 -0.000047981620 -858.402557044787 0.000000185025 -858.402557273336 -0.000000228550 -858.402557489811 -0.000000216474 -858.402557512375 -0.000000022565 -858.402557514506 -0.000000002130 -858.402557514552 -0.000000000046 -858.402557514567 -0.000000000015 -858.402557515 9 8.542445790738e+02 -4.688613900014e+03 1.631976585085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794824 -18.725649 -14.064432 -14.046008 -14.007563 -9.968733 -9.964997 -9.952160 -9.947789 -9.942523 -9.940528 -9.937076 -9.924839 -9.923983 -9.903234 -9.902091 -9.900286 -9.897540 -9.897045 -0.970193 -0.947134 -0.917299 -0.861682 -0.783027 -0.769916 -0.719141 -0.691402 -0.674560 -0.672706 -0.638045 -0.620200 -0.605019 -0.571548 -0.549615 -0.539999 -0.513370 -0.494239 -0.486154 -0.468701 -0.446645 -0.438228 -0.433952 -0.427341 -0.423079 -0.414002 -0.411594 -0.400763 -0.387851 -0.376387 -0.374370 -0.367517 -0.363005 -0.352076 -0.349281 -0.341116 -0.332029 -0.330063 -0.327315 -0.323175 -0.321042 -0.305011 -0.302031 -0.278199 -0.266789 -0.229183 -0.222595 -0.195538 -0.190364 -0.184268 -0.181239 -0.089854 -0.031341 -0.029523 0.042348 0.043717 0.052255 0.071302 0.073713 0.090567 0.093937 0.098385 0.104289 0.112300 0.118922 0.121907 0.124680 0.129923 0.138058 0.143858 0.153095 0.155427 0.156686 0.163778 0.165239 0.167352 0.170094 0.177922 0.180168 0.188569 0.194140 0.200569 0.205756 0.211041 0.212494 0.215546 0.228572 0.230513 0.239549 0.246905 0.252703 0.265508 0.270624 0.280839 0.283390 0.286237 0.298060 0.299911 0.306299 0.314364 0.317460 0.328839 0.331689 0.340111 0.341912 0.349766 0.355311 0.363834 0.365003 0.375764 0.382732 0.389245 0.394271 0.407238 0.408974 0.410242 0.419489 0.423083 0.431301 0.432480 0.448141 0.450342 0.460052 0.472365 0.479022 0.494391 0.508307 0.518645 0.534217 0.541857 0.552415 0.586139 0.590802 0.603132 0.605284 0.636276 0.648734 0.671909 0.684564 0.694143 0.728617 0.756894 0.762864 0.769180 0.778558 0.801153 0.807217 0.824511 0.838345 0.860681 0.877171 0.887082 0.901404 0.907562 0.918114 0.923959 0.938178 0.952881 0.974698 0.988857 0.994041 1.003010 1.022650 1.029986 1.043940 1.045456 1.067608 1.075318 1.080118 1.087914 1.124951 1.128172 1.134326 1.140847 1.161978 1.194213 1.202290 1.202987 1.229438 1.243219 1.260664 1.325076 1.381235 1.426782 1.479192 1.489652 1.505182 1.566085 1.713456 1.783277 22.281666 22.471652 22.492820 22.510840 22.544988 22.563048 22.580924 22.585268 22.601623 22.649132 22.655447 22.699453 22.733126 22.793826 31.409829 31.507961 31.551676 41.555149 41.577610 29.116411 29.117614 22.047755 22.046422 22.049646 15.955986 15.957039 15.958307 15.957174 15.957153 15.957763 15.957713 15.957632 15.953143 15.954359 15.953882 15.953908 15.954070 15.954640 2.544548 1.994855 2.568980 1.740350 1.905051 1.571577 1.472495 1.694486 1.630694 1.634953 1.667544 1.602536 1.540904 1.663600 1.544423 1.589822 1.528764 1.402051 1.151684 1.609352 1.416618 1.143114 1.099871 1.369885 1.407314 1.163655 1.124986 1.404405 1.260914 1.216487 1.350399 1.269223 1.149486 1.354878 1.138268 1.794553 1.357935 1.187529 1.494305 1.621798 1.412889 1.563908 1.775350 1.930524 1.663378 1.927742 1.141973 1.842985 1.680287 2.360554 1.677789 2.016174 1.449359 1.645946 1.837471 1.903575 1.663219 1.174787 1.389183 1.184914 1.272115 1.291401 1.410808 1.472946 1.334241 1.480126 1.588867 1.612085 1.359953 1.460775 1.343046 1.252218 1.327883 1.643826 1.359388 1.184822 1.406088 1.380824 1.246937 1.632257 1.313183 1.486549 1.498769 1.399398 1.455919 1.324497 1.524170 1.116685 1.691428 1.629421 1.750729 1.436943 1.347930 1.330357 2.137614 1.400417 1.880561 1.465253 2.066826 1.975015 1.578558 1.561989 2.040002 2.019718 1.631785 1.312529 1.854353 1.660169 1.992114 1.733348 2.052545 1.709659 1.853222 2.020565 1.802507 2.160730 1.775171 1.792477 1.770931 2.293194 2.477998 2.209355 2.088437 1.963107 1.884474 1.880612 1.610085 2.387913 2.476840 2.427556 2.242808 2.179928 2.435408 2.441608 2.227113 2.908009 2.326351 2.050847 2.465118 2.260975 2.701371 2.207124 2.555105 2.607931 2.640263 2.618592 2.551322 2.718116 2.559999 2.652329 2.877840 2.639993 2.821309 2.700095 2.815792 2.756793 2.912729 2.844489 3.000017 2.844434 2.878810 2.796396 2.558259 2.768442 2.511462 2.692159 2.840963 2.757100 2.713635 2.699731 2.726179 2.813577 2.704129 2.723703 2.861249 2.737128 2.747131 2.851645 2.881628 2.843918 2.722192 2.819955 3.518948 2.917607 3.455442 3.293877 3.139461 3.986677 5.130269 5.370194 57.413651 57.402694 57.413963 57.390762 57.412538 57.394437 57.404650 57.404997 57.381081 57.389259 57.399108 57.385067 57.398830 57.382486 80.096397 80.072838 80.045714 105.841718 105.843666 8.542445790738D+02 PT5353.700S Tue May 2 22:59:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.173184 -0.225765 -0.049096 -0.101657 0.046140 -0.386171 -0.379488 -0.376573 -0.386238 -0.631676 -0.339290 0.022461 0.336384 -0.359534 -0.357193 0.352563 -0.388659 -0.357861 -0.565975 0.219524 0.195334 0.193101 0.213458 0.227923 0.210891 0.214929 0.210507 0.192758 0.229694 0.226809 0.238427 0.240917 0.284818 0.253763 0.258776 0.254877 0.226064 0.228245 0.00000 -9.96873 -9.96500 -9.95216 -9.94779 -9.94252 -9.94053 -9.93708 -9.92484 -9.92398 -9.90323 -9.90209 -9.90029 -9.89754 -9.89704 -0.97019 -0.94713 -0.91730 -0.86168 -0.78303 -0.76992 -0.71914 -0.69140 -0.67456 -0.67271 -0.63805 -0.62020 -0.60502 -0.57155 -0.54962 -0.54000 -0.51337 -0.49424 -0.48615 -0.46870 -0.44664 -0.43823 -0.43395 -0.42734 -0.42308 -0.41400 -0.41159 -0.40076 -0.38785 -0.37639 -0.37437 -0.36752 -0.36301 -0.35208 -0.34928 -0.34112 -0.33203 -0.33006 -0.32731 -0.32317 -0.32104 -0.30501 -0.30203 -0.27820 -0.26679 -0.22918 -0.22260 -0.19554 -0.19036 -0.18427 -0.18124 -0.08985 -0.03134 -0.02952 0.04235 0.04372 0.05226 0.07130 0.07371 0.09057 0.09394 0.09839 0.10429 0.11230 0.11892 0.12191 0.12468 0.12992 0.13806 0.14386 0.15309 0.15543 0.15669 0.16378 0.16524 0.16735 0.17009 0.17792 0.18017 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85916 0.97374 0.87136 1.32876 1.00883 1.02250 0.45212 0.30120 0.30941 1.13234 0.85935 0.94627 0.90035 1.13421 1.15489 1.13916 0.34974 0.32903 0.31400 1.15941 0.83091 0.83400 0.73275 0.89678 1.03501 1.07749 0.05687 0.19768 0.25234 1.15926 0.83106 0.82887 0.71073 0.89021 1.04529 1.09970 0.05919 0.20647 0.27223 1.15986 0.83016 0.89688 0.76515 0.90663 0.98180 0.99011 -0.00054 0.20846 0.24404 1.17433 0.81420 0.73230 0.62400 0.83804 0.93766 0.85884 0.04135 0.20990 0.13052 1.17433 0.81419 0.73112 0.63467 0.89335 0.82494 0.91489 0.09830 0.10967 0.17748 1.17431 0.81417 0.73722 0.61506 0.92050 0.81352 0.90589 0.10725 0.10036 0.16205 1.17428 0.81421 0.73308 0.63698 0.83270 0.93859 0.87671 0.03346 0.17357 0.14252 1.17429 0.81433 0.73472 0.68585 0.80856 0.94504 0.92313 0.09977 0.22201 0.20694 1.17433 0.81405 0.75677 0.54511 0.91176 0.84801 0.85267 0.09002 0.19304 0.17956 1.17459 0.81375 0.78543 0.40313 0.91993 0.77560 0.78257 0.04346 0.11694 0.11685 1.17435 0.81391 0.75126 0.45901 0.89934 0.85625 0.85384 -0.09877 0.00400 0.01256 1.17440 0.81390 0.75350 0.59001 0.96021 0.82417 0.81952 0.13631 0.13389 0.11488 1.17441 0.81401 0.75565 0.55607 0.90982 0.84645 0.84517 0.04318 0.19932 0.19246 1.17450 0.81400 0.78004 0.31915 0.82741 0.85604 0.83491 -0.00231 0.03490 0.03778 1.17431 0.81410 0.74368 0.53143 0.89726 0.87093 0.87263 0.00693 0.22751 0.22540 1.17434 0.81409 0.74750 0.56000 0.94844 0.84185 0.84138 0.15550 0.14422 0.13420 1.17435 0.81432 0.74849 0.68714 0.97936 0.82573 0.83016 0.23024 0.12148 0.12578 0.51431 0.26956 0.50901 0.29549 0.50897 0.29568 0.51412 0.26515 0.51086 0.25959 0.51093 0.26426 0.50862 0.25353 0.51295 0.26580 0.50881 0.29856 0.51272 0.26016 0.51270 0.25964 0.51009 0.26786 0.51017 0.20467 0.50923 0.21037 0.51603 0.24860 0.51160 0.23790 0.51298 0.24114 0.51161 0.26585 0.51164 0.26604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259634 -0.259332 -0.073243 -0.103011 0.017450 -0.361152 -0.372936 -0.350334 -0.356115 -0.614650 -0.365322 0.067739 0.274241 -0.320785 -0.336541 0.323591 -0.364193 -0.361521 -0.537045 0.216130 0.195501 0.195351 0.220728 0.229556 0.224811 0.237853 0.221257 0.192634 0.227119 0.227657 0.222046 0.285157 0.280395 0.235362 0.250504 0.245877 0.222532 0.222322 0.00000 1.99169101e+00 1.50993330e+00 1.58507306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0624 3.8379 4.0289 7.5225 -91.2610 -113.2819 -114.8881 -9.7414 -9.9971 3.2708 15.2160 -6.8049 -8.4111 -9.7414 -9.9971 3.2708 76.4503 -40.3850 116.1386 -18.0842 -2.0682 61.2838 -11.6478 7.5928 60.7768 -6.5491 -9115.2001 -981.8718 -1153.3167 -250.2915 234.6488 -172.9913 -382.0686 220.8261 -406.4837 -1664.4545 -1668.1884 -373.3843 105.8711 61.9097 -133.2647 0 -858.4025575 7.966E-9 1.5E-5 11.312727,-5.0592524,-6.2534746,-7.2425215,-7.4325909,2.4317304 C01 [X(C14H19N3O2)] 1.991691 1.5099333 1.5850731 @ -0.000004243 -0.000008862 -0.000026261 -0.000001028 0.000002297 0.000011660 -0.000006518 0.000005151 -0.000006356 0.000095499 0.000009478 0.000020739 -0.000062186 0.000020028 -0.000007757 0.000001769 -0.000002392 0.000010771 -0.000005612 -0.000009703 -0.000003087 -0.000019256 -0.000024562 -0.000031272 -0.000028436 0.000011846 -0.000002060 0.000010608 -0.000002121 0.000010013 0.000000750 -0.000025489 -0.000021875 0.000019864 0.000033785 0.000049337 -0.000002513 0.000002045 -0.000014009 0.000000743 -0.000001521 0.000009671 -0.000009651 0.000004050 -0.000001542 0.000016588 -0.000001973 -0.000005403 -0.000013029 -0.000006415 0.000003034 0.000008819 0.000001201 -0.000004513 0.000003084 -0.000004079 -0.000002657 -0.000003123 -0.000004439 -0.000000852 -0.000000846 0.000000205 -0.000004546 0.000003654 0.000005881 -0.000005192 -0.000004011 0.000000850 -0.000002868 0.000006230 0.000001206 0.000010992 -0.000009189 0.000000603 0.000012657 0.000000396 -0.000005437 -0.000002419 -0.000003773 -0.000000537 0.000003072 -0.000003208 -0.000001593 -0.000006160 0.000001153 -0.000006262 0.000001402 -0.000001419 0.000001995 0.000002860 0.000003945 0.000006978 0.000005734 0.000000409 -0.000000962 -0.000007242 0.000004208 0.000006263 -0.000003756 0.000002065 -0.000003099 -0.000002418 0.000000504 0.000004101 0.000000886 0.000002902 -0.000001662 0.000003552 -0.000002012 -0.000003859 0.000005050 -0.000003139 -0.000002994 0.000000812 242.1686999999999 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033084 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11675.inp" -scrdir="/scratch/" chk=000033084-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 000033084 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000046 0.073180 0.028041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.331197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.9901892990 228 532 228 70 70 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392588 0.000000 7.383785 10.603326 0.000000 4.689409 7.990167 2.863869 0.000000 3.584438 6.753898 4.221318 1.361820 0.000000 7.148298 9.513549 1.481618 2.479829 3.667575 0.000000 6.442403 10.424744 1.479463 2.481266 3.755317 2.426398 0.000000 5.948438 8.215062 2.470479 1.477348 2.393199 1.536511 2.899590 0.000000 5.029921 9.274119 2.493062 1.482365 2.521439 2.919270 1.541181 2.512971 0.000000 8.758822 11.915774 1.476472 4.288940 5.640999 2.463140 2.457084 3.803825 3.818672 0.000000 2.341441 6.773375 5.108804 2.350722 1.328444 4.812554 4.324325 3.631246 2.914716 6.512878 0.000000 1.284403 5.737616 6.559885 3.739215 2.488428 6.139909 5.794553 4.868800 4.393883 7.965745 1.482012 0.000000 2.409052 4.243047 7.314523 4.458273 3.097286 6.618918 6.769277 5.264692 5.443524 8.720421 2.644819 1.500295 0.000000 3.728037 3.760094 6.969581 4.254051 2.993893 6.037305 6.693109 4.681268 5.514148 8.336710 3.165133 2.591160 1.420158 0.000000 2.782026 3.676296 8.728194 5.866681 4.507838 8.043309 8.127040 6.688607 6.775928 10.132911 3.892372 2.493643 1.427518 2.443362 0.000000 5.054145 1.400343 9.391050 6.699436 5.424493 8.382853 9.129432 7.049961 7.936746 10.736129 5.379950 4.343440 2.845877 2.445593 2.438613 0.000000 4.873557 2.496139 8.107494 5.521629 4.336495 7.037339 7.961175 5.725926 6.851419 9.427903 4.574891 3.872847 2.465281 1.411105 2.823577 1.417797 0.000000 4.181781 2.382420 9.663339 6.842561 5.492142 8.823146 9.199069 7.461430 7.900827 11.050719 5.100680 3.800570 2.465020 2.826947 1.400012 1.420185 2.458310 0.000000 7.467635 1.465377 10.695968 8.296567 7.188727 9.479992 10.707685 8.267140 9.681639 11.933262 7.461885 6.639713 5.151615 4.302755 4.890501 2.453461 2.892509 3.727296 0.000000 8.062207 9.886684 2.116891 3.423584 4.509195 1.105216 3.382731 2.164104 3.920956 2.653972 5.727381 6.995760 7.334139 6.597088 8.750110 8.846533 7.456122 9.420848 9.701890 0.000000 7.218077 9.435714 2.162350 2.800622 3.846650 1.120480 2.709741 2.181521 3.324690 2.807741 4.953950 6.211109 6.639286 6.045917 8.033133 8.329458 7.003840 8.781284 9.392125 1.800625 0.000000 6.509174 10.399440 2.159215 2.816140 3.948724 2.714677 1.120892 3.329034 2.177887 2.793096 4.479410 5.873459 6.810268 6.737971 8.135777 9.120892 7.976975 9.187620 10.684895 3.718955 2.514121 0.000000 6.947840 11.366991 2.115196 3.421896 4.628877 3.383455 1.105459 3.893974 2.163197 2.648807 5.001024 6.459360 7.564344 7.613137 8.878972 10.044192 8.921293 10.021540 11.708328 4.213476 3.718907 1.798020 0.000000 5.983432 7.380528 3.434610 2.090544 2.459141 2.191835 3.863005 1.102021 3.420488 4.640208 3.787535 4.786301 4.871210 4.042102 6.262752 6.297182 4.919983 6.868541 7.322296 2.560622 2.478562 4.086905 4.909868 0.000000 6.256380 8.479099 2.759270 2.128001 2.898714 2.168110 3.366833 1.110670 2.868901 4.074907 4.022987 5.216024 5.605981 5.035234 6.996366 7.338651 6.036724 7.752802 8.513611 2.443008 3.092121 4.061267 4.177893 1.797973 0.000000 5.238978 9.590450 2.832332 2.133848 2.997801 3.437370 2.188880 2.896030 1.110942 4.141258 3.275837 4.683819 5.758034 5.873805 7.050729 8.256182 7.201081 8.187431 10.015280 4.267440 4.100611 3.097889 2.445000 3.872974 2.815762 0.000000 4.428372 9.286781 3.428446 2.121884 2.714096 3.858794 2.163067 3.433858 1.103633 4.612641 2.626069 4.014331 5.248045 5.571539 6.478207 7.912451 6.959803 7.700789 9.836871 4.915239 4.043449 2.417245 2.531388 4.190743 3.878915 1.796203 0.000000 8.993180 12.061898 2.177603 4.635097 5.932616 2.802739 2.792055 4.247239 4.249255 1.118937 6.789577 8.204714 8.932256 8.540753 10.325711 10.900917 9.604286 11.223988 12.066869 3.069301 2.686829 2.664354 3.059118 4.939574 4.752906 4.799937 4.884129 0.000000 9.480937 12.176481 2.119405 4.867615 6.187549 2.701044 3.407137 4.068348 4.604957 1.104395 7.179918 8.604548 9.235801 8.712920 10.661910 11.062491 9.706864 11.492591 12.073363 2.416487 3.167182 3.799260 3.654145 4.799304 4.181082 4.812741 5.507141 1.799693 0.000000 9.100256 12.713599 2.120535 4.868415 6.226091 3.412598 2.699989 4.582824 4.084093 1.104460 6.947125 8.425944 9.315327 9.058579 10.708101 11.489033 10.218660 11.707176 12.806617 3.657288 3.814400 3.157686 2.415669 5.521564 4.726974 4.239063 4.776785 1.799696 1.786384 0.000000 2.441407 7.767647 5.069647 2.674205 2.148970 5.088631 4.048314 4.100685 2.630853 6.412501 1.102399 2.146655 3.552970 4.241702 4.637142 6.367755 5.645526 5.941759 8.521732 6.076611 5.261761 4.239416 4.513843 4.497374 4.442745 2.913573 2.017553 6.704676 7.188014 6.683107 0.000000 4.090696 4.660952 5.958833 3.353629 2.241431 4.971725 5.799689 3.624550 4.718271 7.308420 2.841258 2.822524 2.169961 1.092037 3.432122 3.436742 2.173700 3.918963 4.963519 5.506656 5.014802 5.878167 6.764697 2.950294 4.024192 5.114241 4.933315 7.529689 7.646576 8.064411 3.939828 0.000000 2.384846 4.557211 9.168714 6.318378 4.996141 8.629951 8.421964 7.303341 7.030509 10.572843 4.120841 2.638836 2.165806 3.425274 1.094837 3.439584 3.918152 2.175991 5.863272 9.411842 8.628148 8.428516 9.074115 7.004529 7.599713 7.265075 6.586710 10.768373 11.179071 11.061123 4.638189 4.322133 0.000000 5.845880 2.787086 8.107559 5.752642 4.731067 6.908722 8.148825 5.681204 7.171697 9.357095 5.229093 4.755671 3.448783 2.168157 3.917858 2.192627 1.094352 3.456682 2.588892 7.179614 6.866393 8.167156 9.160369 4.747128 5.975950 7.534717 7.419274 9.522815 9.523361 10.219631 6.327932 2.492999 5.012323 0.000000 4.834367 2.560632 10.730616 7.895939 6.539253 9.910660 10.223622 8.548877 8.905019 12.120802 6.054468 4.676647 3.465029 3.920894 2.183159 2.168730 3.439701 1.094209 4.023287 10.514941 9.856433 10.197685 11.018620 7.962690 8.826166 9.172054 8.646688 12.285307 12.577883 12.760504 6.820058 5.012931 2.537546 4.349781 0.000000 8.381839 2.048724 11.786975 9.395739 8.279629 10.557151 11.805647 9.356981 10.777273 13.013329 8.514603 7.627833 6.129387 5.368352 5.709590 3.327897 3.964188 4.430720 1.099781 10.752734 10.456027 11.771105 12.806915 8.402306 9.589513 11.103682 10.917480 13.135977 13.135385 13.895665 9.561515 6.059538 6.605910 3.683050 4.485107 0.000000 7.549676 2.133326 10.321278 8.018415 6.972773 9.107652 10.442513 7.859635 9.412739 11.565057 7.347976 6.645193 5.204824 4.229254 5.122710 2.778567 2.880839 4.097894 1.107231 9.246641 9.134166 10.523012 11.433740 6.926036 7.981261 9.653412 9.671698 11.784068 11.633219 12.430819 8.420150 4.759187 6.132052 2.386157 4.521657 1.804855 0.000000 7.553127 2.133268 10.294115 8.000785 6.968759 9.017939 10.329807 7.922201 9.420062 11.460903 7.347091 6.645604 5.203929 4.227114 5.122636 2.777907 2.878479 4.097990 1.107231 9.229681 8.821840 10.216467 11.366703 6.923137 8.285885 9.859079 9.585809 11.507997 11.598484 12.378494 8.421196 4.756326 6.132662 2.382318 4.522354 1.804924 1.809724 0.000000 C14H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:10,19,14,15,17,18,6,7,8,9,11,13,16,12,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38O1ONNN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s1s11;s12;s13;s13;s2;s14s16;s15s16;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7686385 0.1359009 0.1165476 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= 11628 NPrTT= 59109 LenC2= 9612 LenP2D= 30418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.93D-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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.082099944240 -857.514926309177 0.567173635063 -858.118555847354 -0.603629538177 -858.358092014749 -0.239536167395 -858.368263376150 -0.010171361401 -858.401274073048 -0.033010696898 -858.402374596378 -0.001100523331 -858.402524659120 -0.000150062741 -858.402566160213 -0.000041501094 -858.402571083605 -0.000004923391 -858.402573597847 -0.000002514243 -858.402530763671 0.000042834176 -858.402529195914 0.000001567756 -858.402531145539 -0.000001949624 -858.402531115072 0.000000030466 -858.402531217938 -0.000000102865 -858.402531226074 -0.000000008136 -858.402531226376 -0.000000000302 -858.402531226431 -0.000000000055 -858.402531226406 0.000000000025 -858.402531226 20 8.542446182226e+02 -4.688613782769e+03 1.631976444021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790315. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 7.28D+02 1.92D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.96D+02 3.67D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.31D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.81D-04 2.63D-03. 73 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.07D-08 3.01D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.18D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.52D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.111 -1.526 206.892 3.614 2.700 100.134 502.877 31.832 472.504 12.945 9.809 162.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2556.500S Tue May 2 23:10:13 2017 -18.79482 -18.72565 -14.06444 -14.04600 -14.00757 -9.96874 -9.96499 -9.95216 -9.94779 -9.94252 -9.94053 -9.93708 -9.92483 -9.92399 -9.90324 -9.90210 -9.90029 -9.89754 -9.89705 -0.97020 -0.94714 -0.91730 -0.86168 -0.78303 -0.76992 -0.71914 -0.69140 -0.67456 -0.67271 -0.63805 -0.62020 -0.60502 -0.57155 -0.54962 -0.54000 -0.51337 -0.49424 -0.48616 -0.46870 -0.44664 -0.43823 -0.43395 -0.42734 -0.42308 -0.41401 -0.41159 -0.40076 -0.38785 -0.37639 -0.37437 -0.36752 -0.36300 -0.35208 -0.34928 -0.34112 -0.33203 -0.33006 -0.32732 -0.32317 -0.32104 -0.30501 -0.30203 -0.27820 -0.26679 -0.22918 -0.22260 -0.19554 -0.19037 -0.18427 -0.18124 -0.08986 -0.03135 -0.02953 0.04235 0.04372 0.05226 0.07130 0.07371 0.09056 0.09394 0.09838 0.10428 0.11230 0.11893 0.12190 0.12468 0.12992 0.13806 0.14386 0.15309 0.15543 0.15669 0.16377 0.16524 0.16734 0.17009 0.17792 0.18017 0.18857 0.19414 0.20058 0.20576 0.21104 0.21249 0.21556 0.22858 0.23050 0.23954 0.24691 0.25270 0.26550 0.27059 0.28080 0.28338 0.28621 0.29805 0.29989 0.30628 0.31436 0.31744 0.32883 0.33169 0.34011 0.34190 0.34980 0.35530 0.36383 0.36500 0.37575 0.38272 0.38923 0.39429 0.40722 0.40899 0.41023 0.41946 0.42306 0.43128 0.43249 0.44814 0.45034 0.46005 0.47238 0.47905 0.49440 0.50829 0.51866 0.53421 0.54184 0.55242 0.58616 0.59080 0.60313 0.60529 0.63627 0.64874 0.67191 0.68457 0.69414 0.72861 0.75689 0.76287 0.76919 0.77856 0.80115 0.80721 0.82453 0.83835 0.86068 0.87717 0.88709 0.90140 0.90757 0.91811 0.92398 0.93818 0.95287 0.97469 0.98883 0.99403 1.00297 1.02265 1.02993 1.04393 1.04546 1.06761 1.07532 1.08011 1.08792 1.12494 1.12813 1.13432 1.14085 1.16198 1.19421 1.20225 1.20300 1.22942 1.24323 1.26066 1.32501 1.38123 1.42678 1.47919 1.48966 1.50518 1.56609 1.71345 1.78329 22.28167 22.47165 22.49282 22.51084 22.54499 22.56305 22.58092 22.58527 22.60162 22.64913 22.65544 22.69945 22.73312 22.79382 31.40983 31.50795 31.55168 41.55515 41.57761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259618 -0.259358 -0.073276 -0.103078 0.017575 -0.361314 -0.372728 -0.350260 -0.356127 -0.614525 -0.365502 0.067802 0.274132 -0.320821 -0.336438 0.323730 -0.364357 -0.361436 -0.537076 0.216150 0.195529 0.195316 0.220676 0.229531 0.224791 0.237870 0.221234 0.192596 0.227088 0.227620 0.222126 0.285132 0.280368 0.235407 0.250495 0.245883 0.222533 0.222333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.259618 -0.259358 -0.073276 -0.103078 0.017575 0.050364 0.043264 0.104062 0.102977 0.032779 -0.143376 0.067802 0.274132 -0.035690 -0.056070 0.323730 -0.128950 -0.110942 0.153673 0.00000 -1.88282438e+00 -2.27981612e+00 1.26705705e-01 3.10110942e+02 -1.52642459e+00 2.06892462e+02 3.61421858e+00 2.70023590e+00 1.00133828e+02 -7.2144 -6.4375 -0.0009 -0.0005 -0.0003 2.8490 16.3506 26.2962 42.0877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9615 26.2647 42.0657 51.2740 74.3870 128.4484 135.3418 142.5553 183.1809 189.4582 205.4827 225.3848 238.9827 258.4657 267.2854 293.4198 311.7768 339.4555 351.2326 380.1428 393.1252 416.4578 450.5227 470.8190 484.5093 507.1546 548.1062 589.0792 624.1874 643.5810 677.3378 701.5194 750.6443 761.6055 780.9834 798.1595 824.9092 838.8344 857.2206 897.0810 937.3069 982.5150 984.8153 991.2995 1000.4459 1001.7647 1024.9580 1048.7615 1069.8924 1072.9038 1084.5145 1109.7691 1110.5259 1117.8489 1148.0349 1154.4638 1158.1898 1161.7347 1182.3057 1197.6466 1230.7164 1242.3332 1279.0233 1288.2118 1297.2366 1303.3645 1308.3094 1338.6318 1348.7909 1364.5397 1369.4775 1374.8008 1382.2517 1426.5912 1433.8277 1435.2177 1452.3018 1456.4995 1458.2028 1464.0186 1466.7665 1472.8191 1475.6397 1482.4385 1496.1532 1499.3776 1537.6703 1577.2753 1616.7377 2848.3257 2855.1526 2873.6616 2954.7138 2958.8939 2961.8358 3025.4883 3037.4646 3043.0241 3050.9972 3053.6676 3064.9364 3082.7743 3087.3224 3126.1283 3150.0258 3150.9898 3170.1106 3177.3475 3.0997 3.7114 4.0923 4.7937 4.0891 4.7989 4.4255 3.9335 4.9276 3.3094 1.4961 1.1865 1.3918 3.4892 2.6686 3.3571 4.4234 2.8841 4.0015 2.1013 4.1545 3.0182 5.6380 3.6124 3.3113 2.9696 5.1738 4.0375 4.2501 3.7905 3.6828 4.4442 3.9751 4.0479 3.7419 4.9686 1.2971 1.5646 1.5904 1.6247 1.9901 1.3760 7.4781 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