Gaussian 09 GINC-KIMIK2025 CBGUSER 000165303 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6137.inp" -scrdir="/scratch/" chk=000165303.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 000165303 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 3 4 5 6 4 5 19 20 21 22 23 10 11 8 12 13 9 24 25 14 15 12 26 13 27 28 29 16 30 17 31 18 32 18 33 34 1.4295 1.4335 1.4268 1.361 1.4964 1.4901 1.0803 1.0823 1.0822 1.0975 1.0967 1.3949 1.3948 1.5153 1.3828 1.383 1.4916 1.0992 1.0992 1.3949 1.3949 1.395 1.0858 1.3949 1.0866 1.086 1.0859 1.3948 1.0868 1.3948 1.0868 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 20 2 2 2 3 3 22 2 2 10 8 8 12 7 7 7 9 9 24 8 8 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 5 19 5 19 19 20 21 20 21 21 3 22 23 22 23 23 10 11 11 12 13 13 9 24 25 24 25 25 14 15 15 12 26 26 13 27 27 10 28 28 11 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 117.0778 113.4516 119.319 120.0085 118.9326 114.7786 117.4516 117.4192 119.1847 118.1458 114.7806 109.5136 111.8481 108.6426 107.0476 110.9162 108.8813 119.9528 120.0495 119.9977 119.1433 119.1162 121.7405 113.9301 109.3989 109.4023 109.9188 109.915 103.7872 120.0053 119.9953 119.9994 120.0001 122.3839 117.5941 120.0056 120.3164 119.678 119.1287 121.3891 119.481 119.1275 121.4233 119.4492 120.0039 120.7853 119.2107 119.9946 120.7891 119.2163 119.9973 120.0058 119.9969 120.006 120.0074 119.9866 119.9988 119.9999 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 19 19 1 1 1 4 4 4 19 19 19 2 2 11 11 2 2 10 10 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 24 24 25 25 8 8 15 15 8 8 14 14 6 6 26 26 6 6 27 27 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 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179.6063 -178.337 1.2692 -0.0018 -179.9683 179.9925 0.026 -0.0053 -179.9938 179.9603 -0.0282 -0.0072 179.99 -179.9644 0.0328 0.0053 -179.9973 179.9938 -0.0088 0.0009 -179.9965 -179.9963 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 9870 NPrTT= 50512 LenC2= 8439 LenP2D= 27419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00148 0.00225 0.00438 0.01620 0.01721 0.02029 0.02117 0.02140 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02167 0.02170 0.02200 0.02225 0.02239 0.02271 0.02288 0.02346 0.02473 0.02852 0.04496 0.04683 0.05771 0.05934 0.06368 0.10338 0.10730 0.11341 0.13550 0.13776 0.14441 0.15736 0.15811 0.15989 0.16000 0.16001 0.16002 0.16007 0.16008 0.16022 0.16052 0.16197 0.20154 0.21279 0.21953 0.21978 0.22029 0.22179 0.22782 0.23170 0.23574 0.24224 0.24611 0.26079 0.27215 0.30212 0.30943 0.31239 0.33390 0.33786 0.33850 0.34095 0.34224 0.34546 0.35187 0.35201 0.35226 0.35262 0.35266 0.35271 0.35296 0.35326 0.35532 0.35702 0.35879 0.36067 0.37372 0.41697 0.42197 0.42516 0.42679 0.43476 0.46269 0.46373 0.46507 0.46580 0.46834 0.47246 0.48236 0.52402 0.53213 RFO step: Lambda=-1.77698698D-08. 1 2 0.00042382 0.00000014 0.00000011 0.00000006 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 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 2.85474 2.86208 2.78031 2.66222 2.82581 2.85811 2.07308 2.07312 2.07124 2.09633 2.09519 2.67353 2.67834 2.88668 2.67106 2.68729 2.88946 2.09508 2.09513 2.67837 2.68247 2.67476 2.06771 2.65629 2.06831 2.07348 2.07156 2.67287 2.07404 2.66793 2.07241 2.67049 2.07128 2.67458 2.07140 2.07083 2.04457 1.98771 1.99507 2.11319 2.07236 2.01848 2.00186 2.00321 2.07892 2.08480 2.02596 1.85791 1.92098 1.93397 1.92754 1.92476 1.89874 2.17421 2.01425 2.09472 2.11328 2.11169 2.05779 2.01200 1.89213 1.90928 1.90392 1.89159 1.84801 2.10525 2.10982 2.06777 2.07997 2.11906 2.08415 2.09178 2.07162 2.11978 2.12533 2.08386 2.07399 2.11676 2.08310 2.08328 2.11077 2.08369 2.08872 2.10827 2.08124 2.09363 2.09588 2.09206 2.09524 2.09871 2.09126 2.09322 2.08495 2.09912 2.09911 -3.10109 -1.01189 1.08903 -0.02935 3.11204 0.03101 2.70419 -2.67561 -0.00242 -2.86881 1.32943 -0.76979 -1.66818 2.53006 0.43083 1.05109 -1.03386 -3.13308 -3.13893 0.00247 0.00287 -3.13891 3.13918 -0.00385 -0.00260 3.13755 2.30634 0.16708 -1.84043 -0.86692 -3.00618 1.26949 3.10669 -0.03478 -0.00419 3.13753 -3.10644 0.04516 0.00446 -3.12712 2.31248 -0.85759 -1.83776 1.27536 0.16663 -3.00344 3.10897 -0.03318 -0.00482 3.13622 -3.10772 0.04296 0.00600 -3.12651 0.00059 -3.14113 -3.14082 0.00065 -0.00114 3.13044 -3.14125 -0.00967 0.00065 3.14013 -3.14039 -0.00091 -0.00301 3.13989 3.12944 -0.01085 0.00245 3.14081 -3.13703 0.00134 -0.00128 -3.13965 3.13900 0.00064 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00019 0.00002 0.00008 -0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00023 -0.00002 -0.00008 0.00003 0.00016 0.00005 -0.00004 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0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00012 -0.00004 0.00008 0.00009 -0.00006 0.00007 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00008 0.00016 0.00013 -0.00056 -0.00053 0.00061 0.00018 0.00023 -0.00020 -0.00016 -0.00017 -0.00017 -0.00042 -0.00043 -0.00043 -0.00008 -0.00009 -0.00009 0.00012 0.00016 0.00009 0.00012 -0.00011 -0.00009 -0.00008 -0.00006 -0.00003 -0.00003 -0.00014 0.00007 0.00007 -0.00004 0.00007 0.00015 -0.00002 0.00005 -0.00007 -0.00005 0.00003 0.00005 -0.00004 0.00003 -0.00010 -0.00004 -0.00001 0.00005 0.00016 0.00024 0.00010 0.00018 -0.00015 -0.00011 -0.00009 -0.00004 -0.00003 -0.00011 -0.00007 -0.00015 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00011 -0.00009 0.00001 -0.00002 -0.00004 -0.00006 -0.00006 -0.00002 -0.00007 -0.00003 0.00007 0.00003 0.00009 0.00005 2.85501 2.86205 2.78037 2.66215 2.82579 2.85809 2.07305 2.07312 2.07125 2.09632 2.09519 2.67352 2.67837 2.88671 2.67104 2.68731 2.88950 2.09507 2.09511 2.67840 2.68245 2.67479 2.06772 2.65627 2.06832 2.07348 2.07156 2.67287 2.07405 2.66795 2.07241 2.67049 2.07128 2.67458 2.07140 2.07083 2.04453 1.98741 1.99508 2.11302 2.07243 2.01870 2.00201 2.00326 2.07884 2.08470 2.02595 1.85797 1.92093 1.93397 1.92759 1.92468 1.89875 2.17421 2.01426 2.09471 2.11334 2.11163 2.05780 2.01187 1.89210 1.90936 1.90401 1.89153 1.84807 2.10521 2.10986 2.06777 2.07998 2.11904 2.08416 2.09179 2.07161 2.11979 2.12532 2.08387 2.07399 2.11676 2.08311 2.08327 2.11079 2.08369 2.08871 2.10827 2.08127 2.09362 2.09587 2.09207 2.09524 2.09872 2.09124 2.09322 2.08495 2.09914 2.09910 -3.10102 -1.01173 1.08917 -0.02991 3.11151 0.03162 2.70437 -2.67538 -0.00262 -2.86897 1.32926 -0.76996 -1.66860 2.52963 0.43041 1.05101 -1.03395 -3.13317 -3.13881 0.00263 0.00296 -3.13879 3.13907 -0.00394 -0.00268 3.13749 2.30631 0.16705 -1.84057 -0.86685 -3.00611 1.26946 3.10676 -0.03463 -0.00421 3.13758 -3.10651 0.04511 0.00449 -3.12707 2.31244 -0.85757 -1.83786 1.27532 0.16662 -3.00338 3.10913 -0.03293 -0.00473 3.13640 -3.10787 0.04285 0.00591 -3.12655 0.00056 -3.14124 -3.14089 0.00050 -0.00112 3.13045 -3.14125 -0.00969 0.00062 3.14011 -3.14050 -0.00101 -0.00300 3.13988 3.12940 -0.01091 0.00239 3.14079 -3.13710 0.00131 -0.00121 -3.13962 3.13909 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001777 0.000424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.202104e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 3 4 5 6 4 5 19 20 21 22 23 10 11 8 12 13 9 24 25 14 15 12 26 13 27 28 29 16 30 17 31 18 32 18 33 34 1.5107 1.5145 1.4713 1.4088 1.4954 1.5124 1.097 1.097 1.0961 1.1093 1.1087 1.4148 1.4173 1.5276 1.4135 1.4221 1.529 1.1087 1.1087 1.4173 1.4195 1.4154 1.0942 1.4056 1.0945 1.0972 1.0962 1.4144 1.0975 1.4118 1.0967 1.4132 1.0961 1.4153 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 1 4 4 5 1 1 3 3 20 2 2 2 3 3 22 2 2 10 8 8 12 7 7 7 9 9 24 8 8 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 5 19 5 19 19 20 21 20 21 21 3 22 23 22 23 23 10 11 11 12 13 13 9 24 25 24 25 25 14 15 15 12 26 26 13 27 27 10 28 28 11 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 117.1454 113.8874 114.3088 121.0768 118.7373 115.6501 114.6981 114.7757 119.1131 119.4504 116.079 106.4503 110.064 110.8086 110.4399 110.2804 108.7899 124.573 115.4083 120.0187 121.082 120.9912 117.903 115.2788 108.4112 109.3936 109.0868 108.3803 105.883 120.6219 120.8839 118.4747 119.1737 121.4132 119.4131 119.8502 118.6953 121.4545 121.7724 119.3967 118.8309 121.2814 119.353 119.3632 120.9385 119.3868 119.6747 120.7951 119.2465 119.9563 120.0849 119.8664 120.0486 120.2471 119.8201 119.9328 119.4589 120.2708 120.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 5 19 19 1 1 1 4 4 4 19 19 19 2 2 11 11 2 2 10 10 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 24 24 25 25 8 8 15 15 8 8 14 14 6 6 26 26 6 6 27 27 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 22 23 10 11 20 21 20 21 2 22 23 2 22 23 2 22 23 12 26 12 26 13 27 13 27 9 24 25 9 24 25 10 28 10 28 11 29 11 29 14 15 14 15 14 15 16 30 16 30 17 31 17 31 7 28 7 28 7 29 7 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -177.6796 -57.9769 62.397 -1.6815 178.3069 1.7765 154.9389 -153.3012 -0.1388 -164.3708 76.1708 -44.1059 -95.5799 144.9617 24.685 60.2229 -59.2356 -179.5122 -179.8477 0.1416 0.1644 -179.8463 179.8618 -0.2205 -0.1493 179.7685 132.1435 9.5731 -105.4491 -49.6709 -172.2413 72.7365 178.0 -1.993 -0.2401 179.767 -177.9862 2.5874 0.2555 -179.1709 132.4951 -49.1365 -105.2959 73.0725 9.5473 -172.0844 178.1307 -1.9008 -0.2763 179.6922 -178.0592 2.4615 0.3435 -179.1358 0.0337 -179.9733 -179.9557 0.0372 -0.0651 179.3612 -179.9805 -0.5542 0.0372 179.916 -179.9312 -0.0524 -0.1722 179.9027 179.3034 -0.6217 0.1402 179.9554 -179.7384 0.0768 -0.0734 -179.8886 179.8516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.471822 0.000000 1.429507 2.382574 0.000000 1.433488 3.022363 1.496384 0.000000 2.441213 1.426797 1.490144 2.586522 0.000000 4.715837 1.360991 3.588993 4.379479 2.378216 0.000000 7.371910 4.126588 6.239723 7.141777 4.941861 2.765598 0.000000 8.855699 5.641913 7.726222 8.656166 6.418023 4.280923 1.515325 0.000000 9.443311 6.393630 8.241391 9.324231 7.020966 5.072130 2.520861 1.491609 0.000000 5.177591 2.386188 4.227602 5.189821 2.782579 1.394928 2.395058 3.781697 4.567309 0.000000 5.822161 2.387235 4.589464 5.245078 3.614910 1.394795 2.395104 3.781488 4.566774 2.415943 0.000000 6.560202 3.658287 5.572098 6.559060 4.152432 2.416156 1.382833 2.499876 3.335097 1.395007 2.789783 0.000000 7.079917 3.658881 5.851308 6.602768 4.750461 2.416009 1.383018 2.499686 3.334473 2.789775 1.394894 2.416025 0.000000 10.036470 6.935038 8.737565 9.789168 7.663450 5.671927 3.352397 2.500284 1.394852 5.461700 4.897677 4.393802 3.669214 0.000000 9.676807 6.934695 8.552969 9.759723 7.307727 5.671935 3.352157 2.500203 1.394905 4.898234 5.461096 3.669798 4.393091 2.415993 0.000000 10.805102 7.907112 9.486967 10.631335 8.501304 6.712623 4.583073 3.782063 2.416000 6.475544 6.007230 5.461953 4.897726 1.394849 2.789798 0.000000 10.471951 7.906858 9.317305 10.604297 8.182154 6.712660 4.582873 3.781934 2.415920 6.007959 6.474818 4.898459 5.461103 2.789621 1.394835 2.415941 0.000000 11.009844 8.350744 9.758944 11.015351 8.739705 7.176653 5.087912 4.281337 2.789727 6.713100 6.712330 5.672550 5.671716 2.415920 2.416014 1.394854 1.394852 0.000000 2.173199 2.948789 1.080260 2.229389 2.176423 3.979468 6.462684 7.902966 8.238116 4.651570 4.811152 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.13260 0.85904 0.97219 0.93723 1.04552 1.16162 1.16173 0.27693 0.34623 0.36478 1.13219 0.85948 0.93616 0.88536 1.06155 1.12996 1.29030 0.23214 0.30085 0.42188 1.17428 0.81402 0.76616 0.48579 0.79868 0.93175 0.88688 -0.01931 0.14484 0.09314 1.17429 0.81425 0.76699 0.58117 0.89422 0.88166 0.86222 0.12482 0.12474 0.13444 1.17431 0.81411 0.75084 0.60672 0.92317 0.80136 0.91378 0.10915 0.09728 0.14773 1.17436 0.81400 0.77667 0.26225 0.77644 0.86135 0.93887 -0.02783 0.12621 -0.04879 1.17433 0.81396 0.75736 0.34507 0.89609 0.81585 0.90624 -0.14232 0.09932 -0.20521 1.17416 0.81409 0.71729 0.76762 0.88116 0.90481 0.93728 0.09649 0.18609 0.28546 1.17437 0.81395 0.76173 0.33391 0.81718 0.87621 0.91113 0.08401 -0.10643 -0.19421 1.17428 0.81406 0.74776 0.52050 0.93215 0.83096 0.89708 0.07248 0.26180 0.13201 1.17431 0.81406 0.74916 0.53151 0.91990 0.81945 0.90804 0.07430 0.21407 0.18398 1.17433 0.81396 0.75047 0.54459 0.92081 0.80436 0.91621 0.09855 0.19936 0.18911 1.17434 0.81402 0.75273 0.52698 0.92173 0.80961 0.90961 0.10012 0.23717 0.13119 1.17435 0.81402 0.75298 0.52699 0.82905 0.89544 0.91234 0.17314 0.19832 0.12203 1.17435 0.81402 0.75297 0.52693 0.83035 0.88352 0.92308 0.18471 0.08920 0.21771 1.17438 0.81411 0.75638 0.50472 0.82129 0.87801 0.92516 0.17029 0.03617 0.15622 1.17438 0.81411 0.75629 0.50504 0.81950 0.89065 0.91441 0.15380 0.15940 0.05126 1.17437 0.81415 0.75489 0.51746 0.83138 0.89083 0.90536 0.20805 0.13859 0.01160 0.52476 0.22679 0.51854 0.24870 0.52031 0.25887 0.51834 0.25991 0.51620 0.25282 0.51632 0.26616 0.51632 0.26626 0.52092 0.22883 0.51643 0.23385 0.52104 0.24441 0.52068 0.24162 0.52130 0.24873 0.52136 0.24893 0.52109 0.25031 0.52113 0.25036 0.52069 0.24742 -1.2006 0.0192 -0.6831 1.3815 -115.2358 -104.4769 -96.0766 -5.0907 -5.4058 2.0129 -9.9727 0.7862 9.1865 -5.0907 -5.4058 2.0129 -65.7505 4.1609 -0.0167 -28.3372 -23.1222 -68.5852 -7.3367 0.0566 -8.2219 -14.7648 -9176.8086 -879.5364 -599.2220 -523.6567 -251.9801 -35.4048 4.1394 11.7345 7.9572 -1550.5602 -1386.1809 -240.1790 -74.3030 -22.7444 0.7356 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756152 0.000000 1.510665 2.390075 0.000000 1.514545 3.358279 1.495353 0.000000 2.533776 1.471279 1.512447 2.618863 0.000000 4.959402 1.408786 3.711188 4.654955 2.457782 0.000000 7.674359 4.255098 6.528766 7.429389 5.156458 2.849517 0.000000 9.161698 5.781723 8.048376 8.929706 6.654847 4.376644 1.527563 0.000000 10.115888 6.585707 8.896334 9.881186 7.582448 5.232877 2.581898 1.529036 0.000000 5.340714 2.499652 4.371077 5.324245 2.886713 1.414771 2.471471 3.872089 4.948805 0.000000 6.138577 2.388909 4.769394 5.624037 3.732298 1.417314 2.464531 3.864820 4.467042 2.452889 0.000000 6.748665 3.764876 5.777868 6.704141 4.301140 2.440750 1.413465 2.561391 3.753994 1.415421 2.813803 0.000000 7.384475 3.689790 6.076423 6.936468 4.899423 2.442916 1.422055 2.567631 3.114492 2.824747 1.405647 2.429281 0.000000 11.327772 7.711353 10.071723 10.978090 8.798858 6.384058 3.755107 2.560187 1.417335 6.208421 5.449958 5.016741 4.065808 0.000000 10.019401 6.575796 8.779450 9.919240 7.523527 5.317071 3.107750 2.565376 1.419505 5.080262 4.631084 4.056597 3.496846 2.437678 0.000000 12.329692 8.674781 11.018870 11.992396 9.808650 7.406951 4.942338 3.865242 2.463887 7.329305 6.392003 6.199682 5.082458 1.414422 2.821510 0.000000 11.135199 7.678967 9.847374 11.027577 8.678443 6.505738 4.466448 3.865488 2.461757 6.397151 5.706559 5.447381 4.636789 2.818256 1.411810 2.442837 0.000000 12.246236 8.665275 10.921554 12.019915 9.759612 7.464837 5.235560 4.380148 2.851500 7.415181 6.508264 6.384173 5.326934 2.449805 2.451416 1.413160 1.415327 0.000000 2.202271 2.713314 1.097027 2.239862 2.219778 4.048719 6.851192 8.371193 9.054444 4.861072 4.929366 6.223217 6.270381 10.223649 8.796062 11.057521 9.748450 10.844983 0.000000 2.210396 3.486103 2.244079 1.097047 2.830151 4.600556 7.209802 8.659385 9.725793 5.162747 5.565656 6.474031 6.791343 10.774351 9.915957 11.871283 11.094567 12.023009 3.166564 0.000000 2.210542 4.109730 2.247018 1.096052 3.571102 5.467577 8.271449 9.779302 10.658037 6.278638 6.284203 7.647114 7.645207 11.710140 10.668969 12.671671 11.712732 12.677581 2.561706 1.860655 0.000000 2.934292 2.124888 2.165634 3.469732 1.109330 2.737717 5.149285 6.593607 7.453188 2.821610 4.054964 4.169912 5.074821 8.755777 7.235180 9.713748 8.363957 9.543951 2.578021 3.797822 4.385336 0.000000 2.686813 2.133759 2.163156 2.724515 1.108727 2.780520 5.209603 6.644214 7.748336 2.869994 4.104475 4.225947 5.133378 8.939010 7.856240 10.056694 9.103500 10.135268 3.121060 2.526402 3.797707 1.803390 0.000000 9.366850 6.243931 8.374678 9.284752 6.912877 4.845118 2.152295 1.108671 2.162351 4.032490 4.615336 2.619041 3.456249 3.176484 2.950257 4.407408 4.243450 4.841021 8.755173 8.997552 10.202920 6.730176 6.818533 0.000000 9.586901 6.211618 8.491811 9.222478 7.125910 4.841147 2.165039 1.108695 2.153194 4.418760 4.244850 3.182203 2.954511 2.612783 3.453689 4.024629 4.613415 4.846160 8.888614 8.840031 10.054573 7.208337 7.002690 1.769503 0.000000 4.790399 2.793664 4.085222 5.021432 2.583694 2.193740 3.452122 4.733766 5.862720 1.094185 3.453732 2.172978 3.918735 7.155483 5.935703 8.284877 7.252523 8.331938 4.697046 4.859433 6.052091 2.335457 2.368956 4.696144 5.278673 0.000000 6.215623 2.566397 4.762279 5.522385 4.033398 2.167117 3.462710 4.752234 5.163772 3.435169 1.094505 3.908149 2.186187 5.996371 5.272268 6.806538 6.175451 6.891106 4.770062 5.548586 6.011143 4.492587 4.535100 5.594385 5.049928 4.348885 0.000000 7.265012 4.660447 6.459713 7.370582 4.949699 3.429821 2.173558 2.763497 4.020710 2.169147 3.911009 1.097239 3.427458 5.271350 4.342530 6.472667 5.736761 6.672751 6.967738 7.097530 8.370266 4.687227 4.740426 2.359135 3.376938 2.481910 5.005293 0.000000 8.298584 4.553691 6.933720 7.748817 5.860637 3.433340 2.179966 2.769150 2.876360 3.920908 2.165340 3.424781 1.096224 3.509595 3.351690 4.395277 4.268290 4.724708 7.043911 7.613559 8.371224 6.074996 6.137641 3.822879 2.983454 5.014906 2.514420 4.336882 0.000000 11.591865 7.999865 10.369858 11.155799 9.088054 6.669387 4.018634 2.758522 2.177172 6.477876 5.736584 5.268106 4.348842 1.097537 3.433512 2.177675 3.915785 3.441676 10.609763 10.849826 11.893602 9.145100 9.116456 3.367033 2.348439 7.417025 6.278664 5.489948 3.784837 0.000000 9.193283 5.916949 8.002341 9.214684 6.740281 4.708621 2.863314 2.763523 2.176882 4.385275 4.257512 3.493480 3.344697 3.431362 1.096671 3.918132 2.177646 3.444192 8.006028 9.271110 9.990370 6.344940 7.115858 2.977735 3.817295 5.150445 4.979095 3.771095 3.511247 4.339380 0.000000 13.276909 9.586815 11.951828 12.870426 10.761599 8.332016 5.866199 4.737639 3.452918 8.294347 7.254738 7.156779 5.946285 2.178537 3.917566 1.096077 3.438382 2.179361 11.996978 12.714148 13.524300 10.719524 10.984295 5.277651 4.701219 9.265503 7.599770 7.422556 5.167622 2.503612 5.014174 0.000000 11.245983 7.935888 9.970539 11.233823 8.870597 6.866826 5.144925 4.739771 3.451431 6.787266 6.157212 5.971488 5.261096 3.914383 2.175740 3.437315 1.096139 2.180118 9.773599 11.400938 11.890114 8.458084 9.392245 5.034370 5.582993 7.572985 6.573971 6.255770 4.977065 5.011915 2.504529 4.346322 0.000000 13.137360 9.570374 11.790580 12.914820 10.680611 8.422239 6.301321 5.475944 3.947335 8.427568 7.435523 7.438232 6.314715 3.444354 3.445014 2.181542 2.183487 1.095835 11.645534 12.964111 13.533076 10.443128 11.110586 5.913623 5.920830 9.338631 7.733607 7.729632 5.660832 4.347966 4.349956 2.514401 2.514670 0.000000 1.5356453 0.1271700 0.1249611 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= 200 201 201 201 201 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 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= 9870 NPrTT= 50512 LenC2= 8236 LenP2D= 26666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.43D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.382750355025 -768.477043579783 -0.094293224758 -768.616643817972 -0.139600238189 -768.456505121166 0.160138696805 -768.624399702737 -0.167894581571 -768.641961006971 -0.017561304234 -768.642037961894 -0.000076954924 -768.642043231604 -0.000005269710 -768.641973385012 0.000069846592 -768.641973445620 -0.000000060608 -768.641973697336 -0.000000251716 -768.641973742846 -0.000000045510 -768.641973753602 -0.000000010756 -768.641973753893 -0.000000000291 -768.641973753914 -0.000000000021 -768.641973753897 0.000000000017 -768.641973754 16 7.661660364169e+02 -4.133590079504e+03 1.427245835081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72345111e-01 7.53708074e-03 -2.68759666e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041402872 0.036524463 0.037272828 0.018194129 -0.011931407 -0.030631060 -0.020198736 -0.017011726 -0.012982104 -0.007789790 -0.021231949 -0.021281809 0.001774848 0.009968394 0.011225825 -0.012294228 0.000939932 0.009020419 -0.039646978 -0.007949568 0.009030603 0.002258267 -0.017815614 0.008246065 0.004248166 -0.008236368 0.003792389 -0.005980874 0.006300634 0.017557127 0.004291782 -0.007961508 -0.016350052 0.012108822 0.006304943 0.006677061 0.013220522 -0.003099894 -0.011778484 -0.002367538 -0.001717135 -0.009557929 -0.000988816 0.006593840 0.007311907 -0.003417216 -0.000204311 -0.010869291 -0.001887275 0.008699639 0.007249401 -0.008317194 0.010360190 -0.004353777 0.002491046 0.011412388 -0.006992151 -0.000176344 -0.008576746 0.005478505 0.007187351 0.003442899 -0.007598014 -0.009338390 0.001712288 0.003372955 0.005880650 0.002189283 0.006653502 0.000266187 0.002196633 0.005955362 -0.000652917 -0.003352291 -0.005337932 0.006149766 0.002666825 0.001960188 0.005484294 -0.000270243 -0.004022508 -0.004019744 0.000765477 0.005007591 -0.004347851 -0.002925212 -0.003350430 0.002304955 -0.006021734 -0.002553729 0.003046838 -0.001894758 0.005982788 -0.002754724 0.000054116 -0.006306284 -0.001879770 0.005149124 0.004203523 -0.004252113 0.004919394 -0.002032483 0.041402872 0.011453401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.669740332132 -768.669791520038 -0.000051187907 -768.669791392754 0.000000127284 -768.669791715515 -0.000000322761 -768.669791770129 -0.000000054614 -768.669791776852 -0.000000006723 -768.669791777116 -0.000000000264 -768.669791777172 -0.000000000055 -768.669791777157 0.000000000015 -768.669791777 9 7.647789779128e+02 -4.070271100104e+03 1.396470168561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796152 -18.782650 -9.966505 -9.965622 -9.965594 -9.956557 -9.913888 -9.911465 -9.908771 -9.907981 -9.905522 -9.904717 -9.904696 -9.904046 -9.904005 -9.903454 -9.902519 -9.900246 -0.975504 -0.965880 -0.783506 -0.771931 -0.719018 -0.694747 -0.677626 -0.671103 -0.659636 -0.613163 -0.605541 -0.564846 -0.544532 -0.540553 -0.533635 -0.515001 -0.486395 -0.464404 -0.457475 -0.438572 -0.423068 -0.418437 -0.407953 -0.402985 -0.395773 -0.393388 -0.376808 -0.370885 -0.364379 -0.358517 -0.347615 -0.340996 -0.334522 -0.327623 -0.315467 -0.309752 -0.298844 -0.292062 -0.287648 -0.281351 -0.270522 -0.229682 -0.223681 -0.223283 -0.216825 -0.191925 -0.043548 -0.036316 -0.032309 -0.026056 0.005861 0.026814 0.078165 0.089869 0.090898 0.093072 0.093720 0.100957 0.106215 0.110548 0.116424 0.133064 0.136460 0.144407 0.145541 0.148507 0.152441 0.155086 0.160382 0.167581 0.174426 0.180859 0.188040 0.192946 0.207108 0.218650 0.220018 0.228864 0.239029 0.255339 0.259778 0.265685 0.272144 0.274236 0.282804 0.288446 0.294443 0.300635 0.304996 0.310059 0.314007 0.325607 0.335824 0.339617 0.342405 0.344389 0.351931 0.355969 0.361732 0.369339 0.370154 0.371359 0.380964 0.388915 0.393573 0.395798 0.404797 0.406393 0.413510 0.420424 0.427802 0.429753 0.434625 0.442858 0.452694 0.456395 0.465383 0.469479 0.488522 0.500045 0.516503 0.531516 0.534064 0.549748 0.591182 0.606503 0.618214 0.622275 0.632044 0.645450 0.647016 0.657970 0.675223 0.709558 0.722577 0.748935 0.759909 0.775283 0.797844 0.808381 0.836496 0.847618 0.866969 0.879443 0.904097 0.911267 0.916512 0.925971 0.938982 0.949463 0.973387 0.988634 1.017796 1.020140 1.024856 1.034695 1.052228 1.069277 1.085348 1.096441 1.116214 1.140387 1.154828 1.173341 1.188859 1.233723 1.260546 1.280054 1.323660 1.347864 1.375499 1.396888 1.482728 1.490534 1.595892 1.797878 22.275002 22.361514 22.408963 22.534247 22.543909 22.548404 22.559102 22.577244 22.608451 22.629745 22.644651 22.677681 22.699077 22.725233 22.777834 22.784574 41.464930 41.560758 29.116142 29.118773 15.956854 15.957800 15.956973 15.957521 15.955923 15.955660 15.954641 15.954576 15.955854 15.954493 15.956037 15.954510 15.955843 15.956343 15.955018 15.954684 2.399363 2.440602 1.490673 1.509986 1.577426 1.653220 1.621681 1.605031 1.748390 1.849697 1.650757 1.456445 1.474143 1.508738 1.499922 1.435255 1.435449 1.106618 1.049565 1.396511 1.356194 1.286336 1.300739 1.424027 1.342656 1.320599 1.207905 1.187399 1.249921 1.267540 1.346824 1.752706 1.301898 1.382017 1.495687 1.207819 1.453580 1.480809 1.835955 1.773179 1.561380 1.123125 2.290211 1.136429 1.225471 1.641965 1.322365 1.403918 1.446815 1.570296 2.335840 2.042563 1.395631 1.316326 1.564318 1.408461 1.319712 1.260625 1.643336 1.253728 1.345103 1.120597 1.171495 1.334325 1.405796 1.355868 1.283894 1.659939 1.323901 1.368583 1.465781 1.486357 1.561152 1.401406 1.050534 1.009484 1.083603 1.099475 1.154481 1.215148 1.287711 1.669167 1.180425 1.505543 1.609568 1.468477 1.352099 1.435288 1.255171 1.427634 1.762714 1.513423 1.635798 1.969475 1.647171 1.815143 1.772599 1.507951 1.704497 1.640123 1.612641 1.778445 1.493706 1.464855 2.025250 1.855634 2.413428 1.668934 1.728698 2.361898 1.795021 1.884996 1.946159 2.150688 1.995697 1.968332 1.750522 2.156669 1.936642 1.694980 2.182450 2.124712 2.015261 1.882124 2.235410 2.368132 2.259594 3.035847 2.721789 2.526067 2.510981 2.153423 1.952215 2.594320 2.405851 2.276847 2.572166 2.510004 2.577199 2.097211 2.738945 2.783341 2.699581 2.738433 2.956750 2.872119 2.898614 2.899067 2.817656 2.943674 2.951236 3.003117 2.857398 2.982661 2.911271 2.942510 2.995369 2.768519 2.779290 2.777120 2.723379 2.741286 2.681885 2.532824 2.578019 2.692746 2.727166 2.720994 2.845259 2.757776 2.730237 2.804827 3.012700 2.904730 5.000172 5.387842 57.409859 57.405917 57.413149 57.409747 57.398734 57.405547 57.406413 57.408770 57.378291 57.402131 57.394880 57.393766 57.389052 57.396678 57.380480 57.383289 105.849613 105.841585 7.647789779128D+02 PT5779.800S Tue Sep 5 21:10:37 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257882 -0.249872 -0.076225 -0.358796 -0.338455 0.346468 0.539310 -0.764453 0.528161 -0.383067 -0.388773 -0.411761 -0.377503 -0.398671 -0.396846 -0.236731 -0.238839 -0.246676 0.248449 0.232767 0.220814 0.221756 0.230980 0.217511 0.217424 0.250244 0.249716 0.234556 0.237699 0.229971 0.229716 0.228608 0.228510 0.231891 0.00000 -9.95656 -9.91389 -9.91146 -9.90877 -9.90798 -9.90552 -9.90472 -9.90470 -9.90405 -9.90400 -9.90345 -9.90252 -9.90025 -0.97550 -0.96588 -0.78351 -0.77193 -0.71902 -0.69475 -0.67763 -0.67110 -0.65964 -0.61316 -0.60554 -0.56485 -0.54453 -0.54055 -0.53364 -0.51500 -0.48639 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-0.13971 -0.25307 0.50102 -0.46871 0.82725 -1.79263 -0.76698 -1.50582 0.66307 -0.37893 1.23185 2.89049 0.73104 0.08404 0.19535 -0.09441 0.76958 0.71547 -2.06876 0.00461 0.02158 -0.06512 -0.08042 -0.00157 -0.05155 -0.06034 -0.09544 -0.02471 -0.00472 0.00582 -0.02883 0.01968 -0.02295 -0.05469 -0.02632 -0.03358 -0.01961 -0.00019 0.00121 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.13277 0.85892 0.98047 0.96377 1.05210 1.20532 1.03987 0.33135 0.39564 0.33798 1.13233 0.85935 0.94406 0.90915 0.98675 1.29381 1.14804 0.19393 0.45385 0.34729 1.17441 0.81401 0.76364 0.53224 0.79258 0.94636 0.82494 -0.01231 0.13645 0.08130 1.17442 0.81422 0.76745 0.59870 0.89209 0.92113 0.77805 0.13843 0.15058 0.11514 1.17440 0.81413 0.75005 0.63041 0.80157 0.96620 0.82963 0.03670 0.19203 0.11565 1.17446 0.81403 0.77555 0.31560 0.77378 0.81155 0.94507 -0.05217 0.18006 -0.07395 1.17439 0.81402 0.75307 0.39675 0.88807 0.78997 0.90620 -0.10206 0.17294 -0.30079 1.17422 0.81411 0.71873 0.73282 0.86402 0.90258 0.92719 0.10320 0.20155 0.26848 1.17443 0.81400 0.75692 0.39307 0.86843 0.90740 0.79568 -0.04941 -0.25272 0.09520 1.17431 0.81413 0.74495 0.53345 0.92279 0.81188 0.90471 0.08856 0.26036 0.09078 1.17434 0.81410 0.74858 0.55571 0.90622 0.79832 0.92435 0.05073 0.23988 0.16216 1.17439 0.81399 0.74849 0.58089 0.90478 0.77770 0.92753 0.11383 0.24378 0.18275 1.17439 0.81402 0.75179 0.55373 0.91870 0.77114 0.92220 0.09950 0.21933 0.12637 1.17440 0.81406 0.75151 0.55619 0.87811 0.92933 0.80371 0.11447 0.21812 0.20999 1.17439 0.81403 0.75156 0.55568 0.89586 0.91366 0.80380 0.16052 0.06567 0.24181 1.17442 0.81415 0.75538 0.52159 0.88779 0.91359 0.80117 0.15191 -0.02071 0.22226 1.17442 0.81415 0.75579 0.52269 0.87425 0.93495 0.79393 0.02408 0.15459 0.17594 1.17442 0.81418 0.75465 0.53527 0.88705 0.91553 0.80021 0.13497 0.03943 0.19395 0.51523 0.23472 0.51310 0.26431 0.51338 0.25863 0.51197 0.26464 0.51149 0.27278 0.51057 0.26365 0.51074 0.26550 0.51661 0.23604 0.51197 0.23985 0.51638 0.25239 0.51483 0.24020 0.51659 0.25230 0.51513 0.24305 0.51635 0.25916 0.51626 0.25936 0.51601 0.25650 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298199 -0.268558 -0.053624 -0.350205 -0.310772 0.336009 0.507433 -0.706899 0.496989 -0.345919 -0.374385 -0.468130 -0.351173 -0.449897 -0.376980 -0.221547 -0.224781 -0.249668 0.250049 0.222588 0.227985 0.223382 0.215729 0.225786 0.223757 0.247357 0.248183 0.231231 0.244974 0.231110 0.241822 0.224489 0.224379 0.227482 0.00000 -3.37753962e-01 -2.87825589e-01 -2.04391101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8585 -0.7316 -0.5195 1.2418 -110.5695 -101.3462 -102.9967 -3.2344 -5.2650 -1.2820 -5.5987 3.6246 1.9741 -3.2344 -5.2650 -1.2820 -113.2778 -6.8509 8.8109 -15.0860 -37.7970 -112.8139 5.2898 -10.3562 0.5261 -11.1829 -10628.6070 -589.1814 -522.2395 -416.4585 -586.9411 -97.5979 47.2836 -213.1745 29.1666 -1649.6580 -1784.7264 -200.2093 -49.4890 -66.3134 -13.9837 0 -768.6697918 5.244E-9 1.307E-5 -4.1624881,2.6947951,1.4676929,-2.4046902,-3.9143942,-0.9531508 C01 [X(C16H16O2)] -0.337754 -0.2878256 -0.2043911 @ 0.000035880 -0.000014652 0.000030863 -0.000021190 -0.000013289 -0.000000023 -0.000040785 0.000041227 -0.000069828 0.000001376 -0.000001356 0.000048499 0.000010500 -0.000011474 0.000016944 0.000024654 0.000005284 0.000003353 0.000004632 0.000002811 0.000011158 -0.000002016 -0.000027224 0.000009880 0.000002309 0.000017990 -0.000002783 0.000005192 -0.000003433 -0.000002967 -0.000014609 0.000002654 -0.000004382 -0.000006475 0.000003907 -0.000000115 0.000004354 0.000002130 -0.000004775 -0.000000420 -0.000001430 -0.000005993 0.000001509 -0.000009688 0.000001893 -0.000001595 -0.000000427 -0.000000862 -0.000002514 0.000001842 -0.000003583 -0.000000331 -0.000000544 -0.000002856 0.000005253 -0.000007161 0.000000316 -0.000006011 -0.000003309 -0.000013975 -0.000003075 -0.000000749 -0.000008913 -0.000002024 -0.000001761 0.000000038 0.000002807 -0.000000406 -0.000000312 0.000006572 0.000004667 -0.000002947 -0.000005401 0.000007193 -0.000002614 0.000002810 0.000005806 0.000000522 0.000001275 0.000000981 0.000000299 -0.000000050 -0.000003121 -0.000000588 -0.000000316 0.000000506 -0.000000776 -0.000002816 -0.000001285 0.000004248 0.000000243 0.000001792 -0.000000402 -0.000000805 0.000000314 0.000000040 0.000000075 0.000000752 0.000001203 0.000000992 0.000001456 -0.000000559 224.1699999999999 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000165303 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20783.inp" -scrdir="/scratch/" chk=000165303-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 000165303 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000119 0.000037 0.084979 0.029730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.3521536291 212 496 212 64 64 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756151 0.000000 1.510665 2.390074 0.000000 1.514545 3.358279 1.495354 0.000000 2.533776 1.471278 1.512447 2.618862 0.000000 4.959403 1.408787 3.711188 4.654956 2.457783 0.000000 7.674359 4.255099 6.528766 7.429389 5.156458 2.849516 0.000000 9.161698 5.781723 8.048375 8.929706 6.654847 4.376643 1.527563 0.000000 10.115888 6.585708 8.896334 9.881186 7.582449 5.232877 2.581899 1.529036 0.000000 5.340715 2.499652 4.371077 5.324246 2.886714 1.414771 2.471470 3.872088 4.948805 0.000000 6.138577 2.388910 4.769394 5.624038 3.732298 1.417314 2.464531 3.864819 4.467042 2.452890 0.000000 6.748665 3.764876 5.777867 6.704141 4.301140 2.440750 1.413465 2.561391 3.753994 1.415421 2.813804 0.000000 7.384475 3.689790 6.076422 6.936468 4.899423 2.442916 1.422056 2.567631 3.114492 2.824747 1.405646 2.429282 0.000000 11.327772 7.711354 10.071723 10.978090 8.798858 6.384057 3.755107 2.560187 1.417334 6.208421 5.449957 5.016742 4.065808 0.000000 10.019401 6.575797 8.779450 9.919241 7.523527 5.317071 3.107750 2.565376 1.419505 5.080262 4.631084 4.056598 3.496847 2.437677 0.000000 12.329693 8.674782 11.018870 11.992396 9.808650 7.406951 4.942338 3.865242 2.463887 7.329305 6.392002 6.199683 5.082458 1.414422 2.821510 0.000000 11.135200 7.678968 9.847374 11.027577 8.678444 6.505738 4.466448 3.865487 2.461757 6.397151 5.706560 5.447381 4.636790 2.818256 1.411810 2.442837 0.000000 12.246237 8.665276 10.921554 12.019916 9.759613 7.464837 5.235560 4.380147 2.851500 7.415181 6.508264 6.384173 5.326934 2.449805 2.451415 1.413160 1.415327 0.000000 2.202271 2.713314 1.097027 2.239862 2.219777 4.048720 6.851192 8.371192 9.054444 4.861073 4.929367 6.223216 6.270381 10.223649 8.796063 11.057521 9.748450 10.844983 0.000000 2.210396 3.486103 2.244079 1.097047 2.830151 4.600557 7.209802 8.659386 9.725794 5.162747 5.565657 6.474032 6.791343 10.774352 9.915958 11.871283 11.094568 12.023010 3.166564 0.000000 2.210542 4.109729 2.247018 1.096052 3.571102 5.467577 8.271449 9.779301 10.658037 6.278638 6.284203 7.647114 7.645206 11.710140 10.668969 12.671671 11.712733 12.677581 2.561705 1.860654 0.000000 2.934292 2.124888 2.165634 3.469732 1.109331 2.737718 5.149285 6.593607 7.453189 2.821610 4.054965 4.169912 5.074822 8.755778 7.235181 9.713748 8.363958 9.543952 2.578021 3.797822 4.385336 0.000000 2.686813 2.133758 2.163156 2.724516 1.108727 2.780520 5.209602 6.644213 7.748336 2.869994 4.104475 4.225946 5.133377 8.939009 7.856240 10.056693 9.103500 10.135268 3.121060 2.526403 3.797707 1.803390 0.000000 9.366850 6.243932 8.374678 9.284753 6.912878 4.845118 2.152296 1.108672 2.162351 4.032490 4.615336 2.619041 3.456250 3.176484 2.950257 4.407408 4.243449 4.841021 8.755173 8.997553 10.202920 6.730177 6.818533 0.000000 9.586901 6.211619 8.491810 9.222478 7.125911 4.841147 2.165039 1.108695 2.153194 4.418760 4.244850 3.182203 2.954511 2.612783 3.453688 4.024629 4.613415 4.846160 8.888614 8.840032 10.054573 7.208338 7.002689 1.769503 0.000000 4.790399 2.793664 4.085222 5.021432 2.583694 2.193740 3.452122 4.733766 5.862721 1.094185 3.453733 2.172978 3.918736 7.155483 5.935704 8.284877 7.252524 8.331938 4.697046 4.859433 6.052091 2.335457 2.368955 4.696144 5.278673 0.000000 6.215623 2.566397 4.762279 5.522385 4.033398 2.167117 3.462710 4.752233 5.163772 3.435169 1.094505 3.908148 2.186186 5.996370 5.272268 6.806537 6.175452 6.891106 4.770062 5.548586 6.011143 4.492587 4.535099 5.594385 5.049927 4.348885 0.000000 7.265013 4.660447 6.459712 7.370583 4.949699 3.429821 2.173558 2.763497 4.020710 2.169147 3.911009 1.097239 3.427458 5.271350 4.342530 6.472668 5.736761 6.672751 6.967738 7.097531 8.370266 4.687227 4.740425 2.359135 3.376938 2.481910 5.005293 0.000000 8.298585 4.553692 6.933720 7.748818 5.860637 3.433340 2.179965 2.769149 2.876359 3.920909 2.165340 3.424781 1.096224 3.509594 3.351690 4.395276 4.268290 4.724708 7.043911 7.613560 8.371224 6.074997 6.137641 3.822879 2.983454 5.014907 2.514420 4.336882 0.000000 11.591865 7.999865 10.369858 11.155799 9.088054 6.669387 4.018634 2.758522 2.177171 6.477876 5.736583 5.268106 4.348843 1.097537 3.433511 2.177675 3.915784 3.441675 10.609764 10.849827 11.893602 9.145100 9.116456 3.367033 2.348439 7.417026 6.278664 5.489949 3.784836 0.000000 9.193283 5.916949 8.002340 9.214684 6.740281 4.708621 2.863314 2.763523 2.176883 4.385275 4.257512 3.493480 3.344697 3.431361 1.096671 3.918132 2.177646 3.444192 8.006028 9.271111 9.990370 6.344941 7.115858 2.977735 3.817295 5.150446 4.979095 3.771095 3.511246 4.339380 0.000000 13.276909 9.586816 11.951828 12.870426 10.761599 8.332016 5.866200 4.737639 3.452918 8.294347 7.254738 7.156779 5.946285 2.178537 3.917565 1.096077 3.438382 2.179361 11.996978 12.714149 13.524299 10.719525 10.984294 5.277650 4.701219 9.265504 7.599770 7.422556 5.167622 2.503611 5.014174 0.000000 11.245984 7.935889 9.970539 11.233824 8.870597 6.866827 5.144926 4.739771 3.451432 6.787266 6.157212 5.971489 5.261096 3.914383 2.175740 3.437316 1.096139 2.180118 9.773599 11.400938 11.890114 8.458085 9.392245 5.034370 5.582994 7.572986 6.573971 6.255770 4.977065 5.011914 2.504530 4.346322 0.000000 13.137361 9.570374 11.790579 12.914820 10.680611 8.422238 6.301322 5.475945 3.947335 8.427567 7.435523 7.438233 6.314715 3.444355 3.445014 2.181542 2.183487 1.095835 11.645534 12.964111 13.533076 10.443129 11.110586 5.913623 5.920830 9.338632 7.733607 7.729632 5.660832 4.347966 4.349956 2.514402 2.514670 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,5,4,9,7,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34OOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;;s7;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s3;s4;s4;s5;s5;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5356454 0.1271700 0.1249611 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= 9870 NPrTT= 50512 LenC2= 8236 LenP2D= 26666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.43D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.438936311509 -768.518234370618 -0.079298059109 -768.634289234477 -0.116054863859 -768.361942632579 0.272346601898 -768.638084320417 -0.276141687838 -768.669702188748 -0.031617868330 -768.669816226741 -0.000114037994 -768.669849800174 -0.000033573432 -768.669738054550 0.000111745624 -768.669736172337 0.000001882213 -768.669739296307 -0.000003123970 -768.669739371921 -0.000000075615 -768.669739445870 -0.000000073948 -768.669739446569 -0.000000000699 -768.669739446847 -0.000000000278 -768.669739446876 -0.000000000029 -768.669739447 16 7.647793297366e+02 -4.070271778444e+03 1.396470555631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736147. 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= 22578 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= 9.47D-15 1.00D-09 XBig12= 3.92D+02 8.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.30D+01 1.32D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.22D-01 5.32D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 8.13D-05 7.94D-04. 67 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.83D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.81D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 8.93D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.198 7.539 140.494 -15.719 -0.631 132.615 392.659 12.240 273.664 -50.355 -9.900 265.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.600S 2017-09-11T06:16:12.000+02:00 -18.79615 -18.78264 -9.96650 -9.96562 -9.96559 -9.95655 -9.91389 -9.91146 -9.90877 -9.90797 -9.90552 -9.90471 -9.90469 -9.90403 -9.90400 -9.90344 -9.90251 -9.90024 -0.97550 -0.96588 -0.78350 -0.77191 -0.71902 -0.69475 -0.67762 -0.67111 -0.65964 -0.61316 -0.60554 -0.56484 -0.54453 -0.54055 -0.53363 -0.51500 -0.48639 -0.46440 -0.45745 -0.43857 -0.42306 -0.41843 -0.40795 -0.40298 -0.39577 -0.39339 -0.37681 -0.37089 -0.36439 -0.35851 -0.34761 -0.34099 -0.33451 -0.32762 -0.31547 -0.30975 -0.29884 -0.29206 -0.28764 -0.28135 -0.27052 -0.22968 -0.22368 -0.22329 -0.21683 -0.19192 -0.04355 -0.03632 -0.03231 -0.02605 0.00587 0.02681 0.07818 0.08987 0.09090 0.09307 0.09373 0.10098 0.10621 0.11056 0.11642 0.13307 0.13646 0.14441 0.14554 0.14850 0.15244 0.15510 0.16039 0.16758 0.17443 0.18086 0.18805 0.19295 0.20712 0.21865 0.22002 0.22888 0.23903 0.25536 0.25978 0.26568 0.27214 0.27424 0.28281 0.28847 0.29444 0.30067 0.30500 0.31010 0.31402 0.32562 0.33584 0.33964 0.34241 0.34440 0.35193 0.35599 0.36175 0.36935 0.37014 0.37135 0.38100 0.38896 0.39360 0.39584 0.40481 0.40638 0.41351 0.42044 0.42786 0.42977 0.43466 0.44287 0.45268 0.45642 0.46541 0.46949 0.48853 0.50002 0.51651 0.53149 0.53404 0.54973 0.59119 0.60650 0.61822 0.62226 0.63202 0.64545 0.64702 0.65798 0.67522 0.70956 0.72254 0.74896 0.75992 0.77527 0.79784 0.80838 0.83649 0.84761 0.86700 0.87944 0.90409 0.91127 0.91651 0.92597 0.93899 0.94945 0.97338 0.98863 1.01780 1.02014 1.02487 1.03472 1.05219 1.06928 1.08534 1.09647 1.11623 1.14039 1.15482 1.17333 1.18890 1.23374 1.26054 1.28009 1.32365 1.34785 1.37551 1.39691 1.48272 1.49053 1.59589 1.79787 22.27501 22.36152 22.40897 22.53425 22.54391 22.54841 22.55911 22.57725 22.60846 22.62975 22.64466 22.67769 22.69908 22.72524 22.77784 22.78458 41.46493 41.56076 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298213 -0.268500 -0.053601 -0.350180 -0.310853 0.335774 0.507437 -0.706972 0.496983 -0.345665 -0.374509 -0.468211 -0.351086 -0.449838 -0.377022 -0.221525 -0.224726 -0.249726 0.250051 0.222570 0.227980 0.223421 0.215773 0.225823 0.223766 0.247353 0.248210 0.231248 0.244964 0.231075 0.241863 0.224474 0.224359 0.227500 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 O O C C C C C C C C C C C C C C C C -0.298213 -0.268500 0.196450 0.100370 0.128341 0.335774 0.507437 -0.257382 0.496983 -0.098312 -0.126299 -0.236963 -0.106122 -0.218763 -0.135159 0.002949 -0.000367 -0.022226 0.00000 -3.52144344e-01 1.39838268e-01 3.08562755e-01 2.56197980e+02 7.53914878e+00 1.40493651e+02 -1.57192431e+01 -6.31157983e-01 1.32614828e+02 -18.7288 -4.6282 -0.0006 -0.0003 0.0003 4.2167 16.5159 23.5666 34.8119 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 14.1028 23.4941 34.6992 45.2490 65.5561 90.8483 112.0421 155.4994 192.5086 209.2691 284.0645 297.9747 325.3857 351.2899 404.2413 405.6470 415.8678 456.2739 479.4663 506.9111 541.9531 603.4951 615.9696 634.6778 703.6417 708.0148 728.1002 746.5705 780.3194 795.8721 803.9165 819.9860 829.7154 841.6783 855.8498 899.5253 906.4145 935.1558 956.2813 967.2653 970.7583 978.0883 986.7668 990.8707 995.4424 1004.0414 1026.0083 1028.8555 1081.1404 1098.3863 1112.8429 1115.7361 1140.2151 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