Gaussian 09 GINC-KIMIK2026 CBGUSER 000247594 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.6128999999999 0 1 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28627.inp" -scrdir="/scratch/" chk=000247594.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247594 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 35 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 15 8 4 7 8 6 11 6 9 12 18 9 19 10 20 13 14 21 22 23 24 25 26 15 27 16 28 17 17 29 30 1.7257 1.2144 1.4112 1.4057 1.4872 1.4042 1.4907 1.3998 1.4077 1.4929 1.0882 1.3905 1.0925 1.5052 1.0873 1.4008 1.4024 1.0966 1.1072 1.0997 1.0987 1.0985 1.1013 1.3959 1.0922 1.3987 1.0932 1.398 1.3979 1.0901 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 6 6 6 9 4 4 5 3 3 9 2 2 3 5 5 7 8 8 13 4 4 4 21 21 22 5 5 5 24 24 25 10 10 15 10 10 16 1 1 13 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 6 11 11 9 12 12 5 18 18 9 19 19 3 10 10 7 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 13 17 17 17 29 29 16 30 30 119.5135 121.2353 119.2194 119.2673 121.1175 119.6084 119.5812 120.278 120.1362 120.8848 119.4071 119.7066 120.9219 119.5228 119.5543 123.0993 119.9248 116.9737 119.822 120.0853 120.0926 120.9842 118.6988 120.292 113.2029 111.1876 111.4345 107.0007 107.3358 106.3122 112.411 112.5676 110.5452 106.9728 106.9944 107.0257 118.4232 120.8526 120.7238 120.1895 119.3793 120.4284 118.8842 118.9158 122.2 120.2447 119.9355 119.8188 118.6456 120.5545 120.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 3 6 6 6 9 9 12 12 6 6 12 12 6 6 6 9 9 9 3 3 19 19 2 2 3 3 8 8 14 14 8 8 13 13 10 10 27 27 10 10 28 28 1 1 13 13 14 14 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 6 6 6 6 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 11 6 11 9 19 9 19 2 10 2 10 5 18 5 18 21 22 23 21 22 23 4 18 4 18 7 20 7 20 24 25 26 24 25 26 5 20 5 20 13 14 13 14 15 27 15 27 16 28 16 28 1 17 1 17 17 29 17 29 16 30 16 30 15 30 15 30 -1.0888 179.8703 -179.024 1.9351 0.4466 -179.1722 178.4237 -1.1951 41.4048 -139.1444 -136.5364 42.9144 0.9928 -179.4587 -179.9517 -0.4032 -167.5249 -47.0384 71.3726 13.4375 133.924 -107.665 -0.2389 -179.7861 178.9825 -0.5647 -0.4189 179.4939 -179.6414 0.2714 32.4289 153.3156 -87.0558 -148.354 -27.4674 92.1613 0.3128 -179.6 179.9315 0.0187 -145.0627 33.1247 35.4681 -146.3444 178.6032 -1.1703 0.4445 -179.329 -179.0415 0.3494 -0.8411 178.5498 -179.9246 0.1651 -0.1508 179.9389 0.6269 -179.736 -178.7575 0.8796 179.7153 -0.0772 -0.3744 179.8331 -0.0264 179.7656 -179.6639 0.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7856 LenP2D= 25826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00778 0.00859 0.01533 0.01555 0.01649 0.01725 0.01928 0.01986 0.02047 0.02063 0.02075 0.02080 0.02090 0.02104 0.02112 0.02113 0.02117 0.02123 0.02129 0.02134 0.02955 0.04453 0.07034 0.07150 0.07306 0.07335 0.14914 0.15151 0.15872 0.15988 0.15995 0.16000 0.16000 0.16001 0.16005 0.16011 0.16021 0.16051 0.16066 0.18860 0.21930 0.22413 0.22798 0.23549 0.23983 0.24451 0.24793 0.24937 0.25000 0.25368 0.26397 0.29343 0.31853 0.32704 0.33190 0.33382 0.33578 0.33765 0.33840 0.33955 0.34026 0.34281 0.34441 0.34568 0.34772 0.34829 0.35012 0.35132 0.35578 0.37465 0.41529 0.41627 0.42163 0.42997 0.44160 0.45325 0.45543 0.45680 0.46074 0.46526 0.49017 0.52213 0.82481 RFO step: Lambda=-2.38821989D-08. 1 2 0.00061087 0.00000042 0.00000039 0.00000002 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 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 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 3.45237 2.40441 2.71174 2.69002 2.83199 2.67459 2.86825 2.68007 2.67905 2.86726 2.07404 2.65886 2.06947 2.85752 2.07146 2.68500 2.68389 2.08590 2.08616 2.08627 2.08658 2.08598 2.09310 2.65705 2.06603 2.66226 2.06803 2.66096 2.67626 2.06917 2.06723 2.07974 2.11644 2.08499 2.06103 2.14461 2.07746 2.06117 2.10924 2.11262 2.14584 2.06527 2.07205 2.11898 2.08108 2.08277 2.11930 2.07040 2.09347 2.09916 2.09158 2.09245 2.13174 2.06325 2.08602 1.92911 1.93299 1.95800 1.89923 1.89759 1.84415 1.94754 1.94712 1.93370 1.88926 1.87042 1.87235 2.07480 2.10770 2.10032 2.10153 2.06493 2.11668 2.07304 2.07475 2.13539 2.10285 2.09853 2.08180 2.06561 2.10382 2.11374 -0.02430 3.13188 -3.09734 0.05885 0.00102 -3.11197 3.07530 -0.03768 0.56736 -2.57824 -2.50547 0.63211 0.03361 -3.11487 -3.12200 0.01272 2.89578 -1.28116 0.77473 -0.23109 1.87516 -2.35214 -0.01832 3.13018 3.10467 -0.03002 -0.00634 3.13654 -3.12930 0.01359 0.57318 2.68896 -1.50944 -2.58757 -0.47179 1.61300 0.01472 -3.12816 3.12767 -0.01521 -2.63830 0.43195 0.50719 -2.70574 3.07690 -0.03596 0.00755 -3.10531 -3.09143 0.03924 -0.01925 3.11142 -3.12957 0.00755 -0.01659 3.12053 0.01608 -3.13002 -3.11426 0.02282 3.12633 -0.00864 -0.01078 3.13742 -0.00116 3.13378 -3.13828 -0.00335 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00013 -0.00011 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00015 0.00006 -0.00007 0.00015 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00015 0.00037 0.00007 0.00028 -0.00011 -0.00003 -0.00002 0.00006 0.00051 0.00042 0.00042 0.00034 -0.00011 -0.00010 -0.00032 -0.00030 0.00153 0.00162 0.00171 0.00175 0.00183 0.00193 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 0.00001 0.00003 -0.00007 -0.00004 -0.00021 -0.00017 -0.00012 -0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00009 0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00007 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00008 0.00002 0.00004 0.00014 0.00006 0.00000 -0.00006 -0.00012 -0.00011 -0.00007 0.00001 0.00005 0.00005 0.00006 -0.00004 -0.00003 -0.00004 -0.00006 -0.00001 0.00006 0.00003 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00004 0.00005 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 0.00000 -0.00009 0.00006 -0.00003 0.00020 -0.00002 0.00016 -0.00006 -0.00006 -0.00016 0.00016 0.00006 0.00004 0.00014 -0.00018 -0.00008 -0.00009 -0.00003 0.00000 0.00006 0.00007 0.00009 -0.00004 -0.00002 -0.00001 0.00006 -0.00008 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00013 0.00005 -0.00007 0.00005 -0.00007 0.00003 0.00005 -0.00006 0.00002 0.00001 -0.00001 -0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00014 -0.00011 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00009 0.00005 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00002 0.00001 0.00001 -0.00014 0.00004 -0.00009 0.00018 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00008 0.00039 0.00011 0.00042 -0.00005 -0.00003 -0.00008 -0.00006 0.00039 0.00035 0.00043 0.00039 -0.00006 -0.00004 -0.00036 -0.00034 0.00149 0.00155 0.00170 0.00180 0.00187 0.00201 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00007 0.00003 0.00010 -0.00012 -0.00012 -0.00013 -0.00015 -0.00015 -0.00016 0.00001 -0.00005 -0.00001 -0.00007 0.00000 -0.00019 0.00004 -0.00015 -0.00006 -0.00017 0.00013 0.00002 0.00003 0.00011 -0.00016 -0.00008 -0.00009 -0.00001 0.00002 0.00009 0.00008 0.00008 -0.00001 -0.00001 0.00000 0.00008 -0.00007 0.00001 0.00004 -0.00004 0.00003 -0.00005 3.45224 2.40446 2.71167 2.69008 2.83193 2.67463 2.86830 2.68001 2.67907 2.86726 2.07403 2.65881 2.06946 2.85747 2.07145 2.68500 2.68385 2.08587 2.08612 2.08628 2.08656 2.08596 2.09308 2.65703 2.06602 2.66226 2.06803 2.66096 2.67624 2.06917 2.06722 2.07971 2.11658 2.08487 2.06105 2.14463 2.07741 2.06117 2.10928 2.11258 2.14583 2.06525 2.07208 2.11900 2.08104 2.08279 2.11934 2.07032 2.09352 2.09914 2.09157 2.09247 2.13167 2.06328 2.08604 1.92912 1.93300 1.95787 1.89927 1.89750 1.84433 1.94755 1.94712 1.93367 1.88926 1.87044 1.87236 2.07480 2.10768 2.10035 2.10150 2.06496 2.11667 2.07307 2.07474 2.13537 2.10286 2.09851 2.08180 2.06562 2.10380 2.11375 -0.02423 3.13226 -3.09722 0.05927 0.00096 -3.11200 3.07522 -0.03774 0.56775 -2.57789 -2.50504 0.63250 0.03354 -3.11490 -3.12236 0.01238 2.89727 -1.27960 0.77643 -0.22929 1.87702 -2.35013 -0.01830 3.13018 3.10466 -0.03005 -0.00634 3.13661 -3.12927 0.01368 0.57306 2.68884 -1.50957 -2.58772 -0.47193 1.61284 0.01473 -3.12822 3.12767 -0.01528 -2.63831 0.43176 0.50722 -2.70589 3.07683 -0.03612 0.00767 -3.10529 -3.09140 0.03935 -0.01941 3.11134 -3.12966 0.00754 -0.01658 3.12062 0.01616 -3.12994 -3.11427 0.02282 3.12634 -0.00856 -0.01086 3.13743 -0.00112 3.13373 -3.13825 -0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.004077 0.000611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.588616e-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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 15 8 4 7 8 6 11 6 9 12 18 9 19 10 20 13 14 21 22 23 24 25 26 15 27 16 28 17 17 29 30 1.8269 1.2724 1.435 1.4235 1.4986 1.4153 1.5178 1.4182 1.4177 1.5173 1.0975 1.407 1.0951 1.5121 1.0962 1.4208 1.4203 1.1038 1.1039 1.104 1.1042 1.1039 1.1076 1.4061 1.0933 1.4088 1.0944 1.4081 1.4162 1.095 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 6 6 6 9 4 4 5 3 3 9 2 2 3 5 5 7 8 8 13 4 4 4 21 21 22 5 5 5 24 24 25 10 10 15 10 10 16 1 1 13 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 6 11 11 9 12 12 5 18 18 9 19 19 3 10 10 7 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 13 17 17 17 29 29 16 30 30 119.1605 121.2631 119.461 118.0882 122.8771 119.0295 118.0961 120.8507 121.0444 122.9475 118.3315 118.7199 121.4087 119.2373 119.334 121.427 118.6253 119.9472 120.2727 119.8389 119.8883 122.1397 118.2152 119.52 110.53 110.7522 112.1854 108.818 108.7241 105.6621 111.5857 111.5619 110.7927 108.2469 107.1673 107.2779 118.8775 120.7624 120.3394 120.4085 118.3118 121.2767 118.7766 118.8742 122.3487 120.4846 120.2367 119.2782 118.3505 120.5398 121.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 3 6 6 6 9 9 12 12 6 6 12 12 6 6 6 9 9 9 3 3 19 19 2 2 3 3 8 8 14 14 8 8 13 13 10 10 27 27 10 10 28 28 1 1 13 13 14 14 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 6 6 6 6 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 11 6 11 9 19 9 19 2 10 2 10 5 18 5 18 21 22 23 21 22 23 4 18 4 18 7 20 7 20 24 25 26 24 25 26 5 20 5 20 13 14 13 14 15 27 15 27 16 28 16 28 1 17 1 17 17 29 17 29 16 30 16 30 15 30 15 -1.3924 179.4435 -177.4642 3.3716 0.0582 -178.3025 176.2018 -2.1588 32.5072 -147.7224 -143.553 36.2174 1.9255 -178.4686 -178.8773 0.7285 165.916 -73.4048 44.389 -13.2406 107.4385 -134.7676 -1.0497 179.3458 177.8845 -1.72 -0.3635 179.7104 -179.2956 0.7784 32.8408 154.0661 -86.4846 -148.2566 -27.0313 92.418 0.8434 -179.2305 179.2025 -0.8714 -151.1635 24.7491 29.0596 -155.0277 176.2932 -2.0601 0.4323 -177.921 -177.1259 2.2481 -1.103 178.271 -179.3113 0.4326 -0.9508 178.7931 0.9214 -179.3371 -178.4337 1.3077 179.1257 -0.4952 -0.6179 179.7611 -0.0665 179.5522 -179.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6128999999999 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.218850 0.000000 5.475306 2.378837 0.000000 6.408184 2.992679 1.411200 0.000000 6.885233 5.067506 2.812894 2.439109 0.000000 7.039136 4.352653 2.429154 1.404194 1.399830 0.000000 5.277227 3.521001 1.405660 2.433473 2.421116 2.790254 0.000000 5.220685 1.214354 1.487195 2.525836 4.299580 3.803006 2.495716 0.000000 6.040101 4.725522 2.432692 2.815609 1.407698 2.426246 1.390460 3.781995 0.000000 3.988980 2.358802 2.551090 3.758183 5.157167 4.905296 3.008545 1.505195 4.359106 0.000000 7.076675 2.902388 2.527452 1.490702 3.796350 2.502470 3.808873 2.953095 4.306193 4.257277 0.000000 7.949048 6.535772 4.305801 3.804935 1.492937 2.509139 3.788473 5.792350 2.514105 6.611050 5.009844 0.000000 2.693283 3.555704 3.003561 4.089382 5.114042 5.014891 3.166926 2.529569 4.303709 1.400793 4.726033 6.459349 0.000000 4.498327 2.864491 3.758281 4.984687 6.398081 6.175162 4.117842 2.501899 5.497109 1.402363 5.352508 7.848742 2.431167 0.000000 1.725697 4.711252 4.369172 5.480488 6.331937 6.352198 4.341873 3.795494 5.408265 2.402541 6.087906 7.598450 1.395903 2.772643 0.000000 3.989702 4.236658 4.925306 6.181307 7.404028 7.302157 5.079467 3.794356 6.395899 2.428081 6.593214 8.803187 2.812326 1.398673 2.404601 0.000000 2.695417 5.009831 5.184459 6.400427 7.385996 7.389241 5.183629 4.312659 6.368105 2.808021 6.917902 8.702096 2.445926 2.424892 1.397958 1.397909 0.000000 7.889186 5.072790 3.414218 2.157911 2.157204 1.088218 3.878471 4.680228 3.412392 5.843533 2.697590 2.713763 5.939232 7.115120 7.277652 8.263703 8.345540 0.000000 4.861883 3.751517 2.163968 3.422246 3.410194 3.882703 1.092456 2.692571 2.150661 2.725422 4.688398 4.663111 2.893777 3.593937 3.834897 4.391396 4.503520 4.970919 0.000000 6.247482 5.631327 3.416512 3.902855 2.167558 3.412796 2.152120 4.647072 1.087283 5.013077 5.393436 2.724900 4.846559 6.043431 5.764537 6.796513 6.683052 4.312261 2.474493 0.000000 8.025589 3.898185 3.447668 2.170867 4.031914 2.637953 4.597974 4.024522 4.835523 5.348775 1.096551 4.999775 5.767435 6.441223 7.128736 7.689447 7.999768 2.378494 5.562126 5.902086 0.000000 7.438212 2.260237 2.773213 2.154352 4.505381 3.314409 4.121404 2.748367 4.825199 4.146066 1.107228 5.779270 4.913792 5.011265 6.240488 6.329753 6.868372 3.588582 4.855402 5.891175 1.771542 0.000000 6.564594 3.121495 2.931162 2.151687 4.391141 3.160065 4.227490 3.097151 4.820247 4.127020 1.099726 5.604095 4.407412 5.245378 5.686015 6.364189 6.562694 3.338110 5.021382 5.889074 1.769314 1.766169 0.000000 8.326239 6.997735 4.835050 4.077716 2.164904 2.696696 4.546180 6.304191 3.387655 7.159604 5.061543 1.098728 6.931234 8.464679 8.085658 9.425465 9.266645 2.501810 5.491371 3.708839 4.872733 5.950356 5.562603 0.000000 7.779994 7.164835 4.837063 4.578163 2.166619 3.398160 4.051599 6.295807 2.681526 6.908781 5.878239 1.098471 6.600366 8.123144 7.600874 8.945976 8.721488 3.722469 4.749949 2.477256 5.970883 6.651463 6.382265 1.765924 0.000000 8.855409 6.874173 4.799597 4.278023 2.143766 3.013330 4.291740 6.253770 3.054275 7.190470 5.416825 1.101295 7.207686 8.345643 8.378763 9.370277 9.395221 3.106042 5.128651 3.177757 5.310321 6.058920 6.164288 1.768440 1.768591 0.000000 2.845595 3.861842 2.725589 3.565657 4.400195 4.307069 2.868422 2.758525 3.762938 2.173545 4.297016 5.672770 1.092191 3.425733 2.167776 3.904476 3.433063 5.177189 2.907371 4.359166 5.250539 4.723423 3.943877 6.045071 5.808739 6.511658 0.000000 5.591358 2.614418 4.042648 5.189147 6.742112 6.433580 4.521204 2.686782 5.902440 2.160113 5.421994 8.205041 3.416394 1.093249 3.865718 2.168027 3.417621 7.334626 4.059732 6.488741 6.468820 4.871538 5.445769 8.847405 8.570524 8.581427 4.322979 0.000000 4.853302 4.921826 5.864966 7.124636 8.376745 8.274561 6.013253 4.661279 7.337054 3.415076 7.474873 9.777729 3.902378 2.160135 3.396002 1.090061 2.158202 9.236093 5.269289 7.697394 8.564846 7.102234 7.272330 10.435101 9.920596 10.292463 4.994530 2.496372 0.000000 2.844647 6.079204 6.245790 7.456226 8.341279 8.404752 6.164251 5.402888 7.287241 3.898215 7.976370 9.607319 3.429762 3.417473 2.166221 2.168764 1.090245 9.359636 5.430741 7.511406 9.052485 7.941330 7.575747 10.170218 9.549456 10.325658 4.327131 4.325061 2.498216 0.000000 0.6595636 0.2509676 0.2061635 -9.92517 -9.92480 -9.92223 -9.92140 -9.92101 -9.91705 -9.91188 -9.91140 -9.90450 -9.90241 -9.89419 -9.88039 -9.19256 -7.01782 -7.00449 -7.00386 -0.98339 -0.83819 -0.79851 -0.78214 -0.72853 -0.71346 -0.69843 -0.67704 -0.64356 -0.62686 -0.59011 -0.56324 -0.55357 -0.53021 -0.50147 -0.48189 -0.45128 -0.43647 -0.43551 -0.41562 -0.40872 -0.39785 -0.39464 -0.38462 -0.37963 -0.37196 -0.36926 -0.36794 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3.748635 4.794744 5.767875 5.888502 0.000000 8.052289 7.259672 4.905163 4.644086 2.179837 3.436319 4.098979 6.376597 2.711431 7.065804 5.950693 1.103852 6.765947 8.369294 7.854482 9.258513 9.041572 3.754124 4.796522 2.507073 5.937672 6.568514 6.658776 1.789119 0.000000 9.114133 6.957381 4.874391 4.341516 2.173050 3.059054 4.354909 6.330755 3.103491 7.316236 5.471590 1.107619 7.358590 8.529442 8.590056 9.603352 9.644643 3.142509 5.189676 3.233008 5.383993 5.855847 6.389737 1.779881 1.780893 0.000000 2.913066 3.992834 2.789888 3.838961 4.528969 4.548373 2.709152 2.805543 3.695518 2.191606 4.730562 5.836062 1.093295 3.451391 2.173764 3.926608 3.450130 5.490321 2.540097 4.193417 5.499319 5.384367 4.400984 6.296092 5.906324 6.635875 0.000000 5.720268 2.524762 4.104512 5.185810 6.888656 6.467974 4.717265 2.680084 6.107885 2.165412 5.357580 8.384877 3.435757 1.094356 3.893637 2.187053 3.451340 7.337208 4.341301 6.746989 6.452571 5.143189 4.965003 8.989125 8.794895 8.738652 4.344002 0.000000 4.966450 4.897648 5.984266 7.229229 8.623060 8.422950 6.241398 4.692439 7.610098 3.448186 7.544764 10.076189 3.928552 2.176530 3.417799 1.094959 2.172867 9.369464 5.543367 8.018395 8.609203 7.514034 7.001635 10.721743 10.269792 10.548385 5.021527 2.528470 0.000000 2.921186 6.121962 6.376257 7.660441 8.613307 8.644178 6.308902 5.450087 7.504941 3.940084 8.223074 9.942123 3.451867 3.448816 2.178289 2.191628 1.093933 9.625395 5.521579 7.725938 9.184115 8.515024 7.635867 10.545463 9.907375 10.602045 4.345444 4.365343 2.516971 0.000000 0.6521314 0.2384892 0.1911572 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7808 LenP2D= 25537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.39065642690 -1113.43546625181 -0.044809824908 -1113.60820418769 -0.172737935887 -1112.60265877054 1.005545417152 -1113.60077481079 -0.998116040253 -1113.71068250672 -0.109907695924 -1113.71376427790 -0.003081771178 -1113.71432254641 -0.000558268513 -1113.71442591736 -0.000103370947 -1113.71443429552 -0.000008378164 -1113.71443007596 0.000004219562 -1113.71443028954 -0.000000213583 -1113.71443033791 -0.000000048367 -1113.71443062140 -0.000000283491 -1113.71443065401 -0.000000032614 -1113.71443065472 -0.000000000703 -1113.71443065488 -0.000000000164 -1113.71443065488 0.000000000002 -1113.71443065 18 1.110040232464e+03 -5.012516829408e+03 1.589344809527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49302072e-01 4.72462580e-01 -4.75070887e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003694699 0.046064004 0.003721048 0.007187838 -0.072434416 0.030802346 0.001345878 0.001427734 0.000149322 -0.007280401 -0.003533727 0.004969071 -0.004259237 0.006564999 -0.004704674 0.004236307 -0.002462674 0.000665681 0.009855506 0.000904969 -0.007366947 0.000124122 0.061379195 -0.028812704 -0.003719342 0.001576932 -0.002599869 -0.007605039 -0.005652235 -0.000149132 0.004461186 -0.015802503 0.012033884 -0.011306738 0.005703506 -0.002165798 -0.004258784 0.003978780 0.000650618 0.003905991 -0.011627592 -0.000862637 -0.001933455 -0.023036623 -0.001022546 0.005561234 -0.008382140 -0.002625318 0.006908928 0.002567349 -0.002504833 -0.003595815 0.000127312 0.004031326 0.001953051 0.000167757 -0.001195001 -0.001545829 0.002964253 -0.004744468 -0.005328161 0.002940933 0.000809285 -0.001007980 0.003637205 0.000716027 0.003504000 0.002209885 0.003370668 -0.001323429 0.000191569 0.003823339 0.001330253 0.002041739 -0.003281124 -0.003594773 -0.002176474 -0.001762387 -0.000669548 0.000899248 -0.000124103 -0.001350706 -0.000908155 0.000408881 0.002761604 -0.001315913 -0.001576341 0.001948643 0.001985083 -0.000653615 0.072434416 0.012977549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.72908330397 -1113.72910640768 -0.000023103710 -1113.72910528985 0.000001117829 -1113.72908339211 0.000021897745 -1113.72908359430 -0.000000202188 -1113.72908340747 0.000000186830 -1113.72908370802 -0.000000300551 -1113.72908372570 -0.000000017685 -1113.72908372619 -0.000000000483 -1113.72908372633 -0.000000000141 -1113.72908372630 0.000000000029 -1113.72908372632 -0.000000000024 -1113.72908373 12 1.109055628828e+03 -4.966997973164e+03 1.567195363821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -100.708627 -18.755158 -9.993171 -9.978045 -9.935128 -9.933893 -9.932561 -9.929422 -9.929233 -9.928895 -9.922731 -9.922138 -9.918354 -9.911338 -9.908609 -9.901139 -9.886756 -9.187630 -7.013399 -6.999672 -6.999315 -0.949348 -0.819407 -0.792369 -0.770001 -0.724325 -0.710988 -0.695982 -0.679377 -0.642797 -0.624973 -0.590660 -0.562996 -0.553872 -0.530107 -0.500908 -0.479764 -0.450958 -0.434160 -0.430898 -0.412876 -0.407630 -0.393549 -0.392802 -0.382554 -0.375311 -0.370163 -0.365023 -0.362973 -0.354967 -0.343169 -0.335942 -0.332600 -0.325584 -0.313202 -0.308557 -0.303125 -0.292982 -0.275218 -0.249068 -0.232146 -0.230192 -0.223816 -0.204690 -0.106079 -0.061301 -0.052645 -0.042587 -0.022238 -0.001833 0.073812 0.087610 0.091132 0.100015 0.103177 0.110312 0.123685 0.130066 0.134214 0.140928 0.142843 0.148814 0.155158 0.163711 0.166902 0.175734 0.180011 0.182510 0.194681 0.209294 0.213757 0.221532 0.235193 0.240369 0.242929 0.252422 0.258179 0.262210 0.271545 0.276519 0.284084 0.295091 0.307889 0.315756 0.321119 0.322980 0.333430 0.343123 0.350185 0.355704 0.358811 0.365402 0.368062 0.372858 0.378041 0.382934 0.393501 0.396331 0.399706 0.401130 0.409642 0.415534 0.426556 0.437132 0.443387 0.457710 0.468513 0.473825 0.484709 0.498392 0.505933 0.517744 0.530368 0.552994 0.565368 0.575690 0.594153 0.603916 0.610662 0.626911 0.629790 0.643791 0.667486 0.678202 0.693790 0.717398 0.730744 0.747499 0.764796 0.790831 0.805558 0.844021 0.867346 0.874177 0.888815 0.904404 0.912197 0.931850 0.942737 0.969842 0.972787 0.993640 1.008637 1.018329 1.045202 1.062984 1.076844 1.086780 1.107266 1.111201 1.117178 1.127671 1.147577 1.207062 1.213458 1.241034 1.264594 1.312009 1.326315 1.340626 1.448359 1.452807 1.683427 5.870268 5.902526 5.904767 8.808658 22.257637 22.396433 22.506217 22.523357 22.559869 22.576820 22.607893 22.630029 22.642432 22.654268 22.673008 22.684671 22.715136 22.760273 22.792643 41.551823 217.711553 137.016884 29.116906 15.954879 15.956174 15.953487 15.954895 15.953306 15.955425 15.956249 15.955625 15.954355 15.953098 15.954010 15.954538 15.953632 15.955909 15.955530 21.398115 20.479096 20.497537 20.497594 2.600738 1.857538 1.510163 2.292322 1.586908 1.561372 1.597361 2.049596 1.524218 1.461239 1.602346 1.542147 1.451681 1.611812 1.537885 1.170799 1.351623 1.331117 1.344338 1.458150 1.342197 1.539969 1.438753 1.020887 1.399037 1.144005 1.519516 1.208082 1.174627 1.433426 1.327506 1.530408 1.542794 1.510743 1.186731 1.446709 1.742977 2.393614 1.271059 1.527940 1.425826 1.283029 2.347383 1.775262 1.403227 1.538545 1.429419 2.651877 1.799644 1.641462 1.137431 1.071023 1.693442 1.265376 1.295638 1.194948 1.182193 1.224236 1.134324 1.290113 1.228888 0.947090 1.216012 1.155974 1.267619 1.033336 1.129653 1.934979 1.013137 1.200509 1.212243 1.392286 1.640471 1.305662 1.364437 1.602703 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1.109055628828D+03 PT2659.400S 2018-01-25T23:05:13.000+01:00 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 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014527 -0.182072 0.163410 0.331053 0.489378 -0.602961 -0.348699 -0.001299 -0.434021 0.349069 -0.854046 -0.825245 -0.341690 -0.404523 -0.143814 -0.205850 -0.233901 0.250269 0.261405 0.243983 0.227274 0.281695 0.233272 0.229747 0.228973 0.240577 0.291123 0.272108 0.239661 0.259650 0.00000 -9.93389 -9.93256 -9.92942 -9.92923 -9.92890 -9.92273 -9.92214 -9.91835 -9.91134 -9.90861 -9.90114 -9.88676 -9.18763 -7.01340 -6.99967 -6.99931 -0.94935 -0.81941 -0.79237 -0.77000 -0.72432 -0.71099 -0.69598 -0.67938 -0.64280 -0.62497 -0.59066 -0.56300 -0.55387 -0.53011 -0.50091 -0.47976 -0.45096 -0.43416 -0.43090 -0.41288 -0.40763 -0.39355 -0.39280 -0.38255 -0.37531 -0.37016 -0.36502 -0.36297 -0.35497 -0.34317 -0.33594 -0.33260 -0.32558 -0.31320 -0.30856 -0.30312 -0.29298 -0.27522 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-0.12331 0.61615 0.27470 0.49313 0.31886 0.05115 0.13015 0.32934 0.25631 -0.07322 -0.04634 -1.43878 0.61088 -0.11782 0.39218 0.68046 -0.45385 0.05766 -0.39741 1.09609 -0.44151 -0.98746 -0.36995 0.17619 0.05590 -1.13985 -1.13163 -0.64029 -0.65687 -3.44460 0.43681 -0.61245 0.03524 -0.56451 -1.94280 -1.06847 -0.21094 0.00529 0.07832 0.06794 -0.28450 -0.07990 0.09404 -0.08028 -0.01039 0.09897 0.03873 -0.04945 -0.01465 0.03161 -0.05230 0.04745 0.02094 0.00375 -0.06106 0.00249 -0.01335 -0.05814 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74383 1.22402 0.97465 1.01028 1.08808 0.93043 1.80312 1.78187 1.80251 0.22731 0.22895 0.22783 0.92771 0.65736 0.91479 0.96947 0.57010 0.97941 1.13254 0.85914 0.97421 0.88386 1.34503 1.03045 0.98591 0.44087 0.24211 0.32779 1.17433 0.81382 0.74602 0.49238 0.88745 0.83614 0.88864 -0.05088 0.13271 -0.09325 1.17445 0.81383 0.75853 0.42535 0.89654 0.78794 0.87202 -0.10472 0.11031 -0.06117 1.17446 0.81400 0.76189 0.39151 0.89211 0.78714 0.88066 -0.10104 0.08247 -0.14204 1.17438 0.81394 0.74857 0.57932 0.90826 0.81779 0.89284 0.20497 0.22654 0.20517 1.17440 0.81393 0.75451 0.55430 0.92739 0.78870 0.89093 0.13378 0.18687 0.12885 1.17460 0.81366 0.78541 0.41149 0.92910 0.82549 0.71986 0.06749 0.08638 0.17899 1.17437 0.81405 0.74923 0.55971 0.90094 0.82241 0.89620 0.07502 0.24688 0.18431 1.17439 0.81386 0.75459 0.45826 0.89948 0.90923 0.78803 -0.07032 -0.25063 0.20406 1.17418 0.81429 0.72377 0.73105 0.93825 0.92356 0.87381 0.22861 0.21792 0.17408 1.17419 0.81432 0.72360 0.73183 0.88307 0.91723 0.93351 0.16523 0.22110 0.24420 1.17437 0.81390 0.75184 0.56156 0.91782 0.92514 0.77550 0.10248 0.09568 0.21429 1.17439 0.81402 0.75416 0.56535 0.89244 0.96073 0.75439 0.05893 0.20766 0.19953 1.17451 0.81394 0.74890 0.65594 0.94488 0.75033 0.83709 -0.00771 -0.04729 0.23336 1.17441 0.81413 0.75583 0.53121 0.92289 0.91353 0.76917 0.10974 -0.00870 0.22985 1.17440 0.81407 0.75579 0.53833 0.91741 0.91607 0.77426 0.11658 0.01182 0.21458 0.51622 0.24549 0.51574 0.22095 0.51558 0.24576 0.51280 0.27449 0.50428 0.23383 0.50716 0.25772 0.50943 0.26132 0.50991 0.26234 0.50565 0.25376 0.51006 0.19496 0.51002 0.21280 0.51436 0.24738 0.51101 0.22847 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 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.061715 -0.221929 0.172619 0.326921 0.458841 -0.571765 -0.353675 0.007528 -0.423120 0.319070 -0.799524 -0.808290 -0.332571 -0.381598 -0.103936 -0.212051 -0.233319 0.238294 0.263317 0.238655 0.212715 0.261884 0.235125 0.229243 0.227757 0.240588 0.294983 0.277177 0.238265 0.260511 0.00000 -5.70615084e-01 3.25001547e-01 -4.41040364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4504 0.8261 -1.1210 2.0106 -86.3443 -115.4399 -104.5501 -7.6337 -4.9408 1.2244 15.7671 -13.3284 -2.4387 -7.6337 -4.9408 1.2244 -63.7742 -94.0509 -7.3464 -35.6442 -39.3092 -19.5121 -38.0862 -27.7956 -13.3655 13.6914 -4627.4898 -1712.1121 -731.6991 -379.6240 163.8137 -310.8341 291.1065 293.1753 251.9888 -1157.2412 -970.3898 -409.0197 78.3991 97.4546 -85.6216 0 -1113.7290837 2.575E-9 1.673E-5 11.7224531,-9.9093753,-1.8130778,-5.6754392,-3.6733713,0.9103121 C01 [X(C15H13Cl1O1)] -0.5706151 0.3250015 -0.4410404 @ -0.000002070 -0.000032038 -0.000002164 0.000018471 -0.000037393 0.000010092 0.000012666 -0.000036914 0.000048668 0.000028760 -0.000005641 -0.000037725 0.000001852 -0.000014515 0.000035196 -0.000020498 0.000020840 -0.000013194 -0.000026902 0.000024861 -0.000019392 -0.000022983 0.000073698 -0.000037925 0.000023326 -0.000010251 -0.000011980 0.000007160 -0.000031183 -0.000011236 0.000005118 -0.000001257 0.000024944 -0.000003058 0.000002601 -0.000004335 0.000007970 0.000011266 0.000006819 -0.000009212 0.000008970 0.000012502 -0.000006133 0.000025217 0.000004535 -0.000001518 0.000009608 -0.000001072 0.000000209 -0.000006407 -0.000006818 0.000004235 -0.000002609 -0.000001442 -0.000000999 -0.000004510 0.000002299 -0.000001760 -0.000000951 0.000004430 0.000000118 -0.000003320 -0.000001121 -0.000006000 0.000006479 -0.000002214 -0.000009850 0.000011477 0.000000148 0.000001374 -0.000001257 -0.000003993 -0.000000997 -0.000003170 0.000003184 0.000003329 0.000000377 0.000000690 0.000000283 -0.000002592 -0.000000353 0.000001886 -0.000000038 -0.000000572 -0.000002005 -0.000000486 0.000000122 -0.000002773 -0.000000861 0.000001904 231.6128999999999 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247594 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29328.inp" -scrdir="/scratch/" chk=000247594-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 000247594 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 35 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000042 0.150377 0.031508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.425162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.0179342628 204 472 204 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 30 30 30 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 0 231.6128999999999 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408169 0.000000 5.648562 2.419345 0.000000 6.751474 2.981014 1.434990 0.000000 7.153276 5.136671 2.863605 2.489567 0.000000 7.384942 4.357310 2.444353 1.415333 1.418235 0.000000 5.310522 3.615506 1.423499 2.464994 2.449624 2.795151 0.000000 5.354109 1.272358 1.498627 2.556790 4.360495 3.832141 2.524019 0.000000 6.143454 4.815902 2.468519 2.856436 1.417693 2.432088 1.407010 3.826977 0.000000 4.114288 2.397690 2.606710 3.863698 5.283133 5.011312 3.058818 1.512134 4.446377 0.000000 7.558920 2.879030 2.593765 1.517815 3.857610 2.528203 3.880283 3.037595 4.373146 4.420401 0.000000 8.266288 6.621609 4.380702 3.872600 1.517288 2.553532 3.845838 5.877121 2.555506 6.768449 5.075843 0.000000 2.790656 3.650925 3.082111 4.303393 5.271753 5.216704 3.131995 2.567348 4.341717 1.420840 5.053553 6.653915 0.000000 4.626502 2.841952 3.846274 5.061102 6.577842 6.279208 4.289089 2.516820 5.693263 1.420252 5.418272 8.065493 2.454486 0.000000 1.826915 4.789960 4.474465 5.708590 6.548648 6.591138 4.377813 3.838835 5.518622 2.434209 6.410667 7.864649 1.406052 2.799693 0.000000 4.108339 4.229322 5.035600 6.303066 7.632740 7.458514 5.264902 3.820740 6.626762 2.455071 6.711070 9.080314 2.833602 1.408807 2.425370 0.000000 2.793723 5.053202 5.306929 6.591644 7.634775 7.608183 5.317036 4.356293 6.566354 2.846212 7.153479 9.005115 2.465470 2.452496 1.408119 1.416217 0.000000 8.309226 5.061267 3.435526 2.163824 2.170695 1.097536 3.892622 4.715428 3.424497 5.963712 2.697045 2.745057 6.186866 7.209035 7.562264 8.417481 8.587298 0.000000 4.720602 3.875121 2.179093 3.455460 3.437162 3.890175 1.095116 2.718312 2.165334 2.735609 4.767405 4.719151 2.706366 3.801005 3.743068 4.593382 4.584404 4.987676 0.000000 6.251866 5.739961 3.457131 3.952519 2.181259 3.430870 2.172181 4.694820 1.096167 5.090090 5.469189 2.767722 4.826121 6.266283 5.826340 7.054117 6.874783 4.336238 2.489786 0.000000 8.309610 3.972348 3.484373 2.167316 4.028278 2.612773 4.625004 4.107955 4.844775 5.450211 1.103808 4.994235 5.953007 6.492838 7.305634 7.758610 8.129597 2.320539 5.601750 5.918972 0.000000 8.187376 2.629493 3.005409 2.170226 4.439723 3.178197 4.301536 3.174643 4.878116 4.643481 1.103950 5.645827 5.530025 5.423078 6.862851 6.790064 7.432613 3.334091 5.103220 5.951615 1.795330 0.000000 7.061784 2.648634 2.846158 2.188167 4.590533 3.351206 4.214966 2.862822 4.920809 4.038886 1.104005 5.877387 4.637936 4.969917 5.906165 6.182194 6.598979 3.596133 4.963091 6.000649 1.794322 1.759425 0.000000 8.743407 7.052621 4.895949 4.128732 2.180377 2.731781 4.591676 6.379546 3.420171 7.330016 5.105017 1.104169 7.182409 8.669737 8.413091 9.704167 9.603663 2.522224 5.538780 3.748635 4.794743 5.767874 5.888500 0.000000 8.052289 7.259671 4.905163 4.644085 2.179837 3.436319 4.098979 6.376597 2.711431 7.065804 5.950692 1.103851 6.765946 8.369294 7.854482 9.258513 9.041572 3.754124 4.796522 2.507073 5.937672 6.568513 6.658775 1.789119 0.000000 9.114134 6.957381 4.874391 4.341517 2.173051 3.059055 4.354909 6.330754 3.103491 7.316236 5.471589 1.107619 7.358590 8.529442 8.590056 9.603352 9.644644 3.142509 5.189677 3.233008 5.383993 5.855846 6.389737 1.779881 1.780893 0.000000 2.913067 3.992833 2.789888 3.838960 4.528969 4.548372 2.709151 2.805543 3.695518 2.191606 4.730561 5.836062 1.093295 3.451391 2.173765 3.926608 3.450130 5.490320 2.540097 4.193417 5.499319 5.384367 4.400983 6.296091 5.906323 6.635875 0.000000 5.720268 2.524762 4.104511 5.185810 6.888655 6.467973 4.717265 2.680084 6.107885 2.165412 5.357580 8.384877 3.435757 1.094356 3.893636 2.187053 3.451340 7.337208 4.341300 6.746989 6.452570 5.143189 4.965003 8.989124 8.794895 8.738652 4.344001 0.000000 4.966450 4.897648 5.984265 7.229228 8.623059 8.422949 6.241397 4.692440 7.610098 3.448186 7.544763 10.076189 3.928552 2.176529 3.417799 1.094959 2.172867 9.369464 5.543366 8.018395 8.609203 7.514034 7.001635 10.721742 10.269791 10.548385 5.021527 2.528470 0.000000 2.921185 6.121962 6.376257 7.660440 8.613306 8.644177 6.308902 5.450087 7.504941 3.940084 8.223073 9.942123 3.451866 3.448815 2.178288 2.191627 1.093932 9.625394 5.521579 7.725937 9.184115 8.515024 7.635867 10.545462 9.907374 10.602045 4.345444 4.365343 2.516972 0.000000 C15H13ClO 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 0 231.6128999999999 AuxInfo=1/0/N:12,11,16,14,17,9,7,6,13,5,4,10,15,3,8,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30ClO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s2s3;s5s7;s8;s4;s5;s10;s10;s1s13;s14;s15s16;s6;s7;s9;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6521315 0.2384892 0.1911573 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= 8778 NPrTT= 44351 LenC2= 7808 LenP2D= 25537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.42468842211 -1113.11408248045 0.310605941662 -1113.41074378072 -0.296661300275 -1113.64489515571 -0.234151374993 -1113.70449301916 -0.059597863444 -1113.72614519858 -0.021652179418 -1113.72845769660 -0.002312498024 -1113.72894309290 -0.000485396304 -1113.72900711997 -0.000064027065 -1113.72901055500 -0.000003435030 -1113.72909062694 -0.000080071942 -1113.72909073490 -0.000000107955 -1113.72909089086 -0.000000155959 -1113.72909105114 -0.000000160283 -1113.72909110624 -0.000000055102 -1113.72909110911 -0.000000002869 -1113.72909110939 -0.000000000283 -1113.72909110942 -0.000000000025 -1113.72909110942 -0.000000000001 -1113.72909111 19 1.109055662529e+03 -4.966998059520e+03 1.567195371619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 4.83D+02 8.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.73D+02 2.15D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 7.74D-01 1.92D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 7.09D-04 2.79D-03. 69 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 6.90D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 7.07D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.98D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.775 -12.377 189.026 14.700 1.011 106.113 408.011 -17.428 414.743 40.188 1.328 188.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.900S 2018-01-25T23:13:11.000+01:00 -100.70863 -18.75516 -9.99317 -9.97804 -9.93512 -9.93389 -9.93255 -9.92943 -9.92924 -9.92889 -9.92272 -9.92214 -9.91835 -9.91135 -9.90861 -9.90114 -9.88676 -9.18763 -7.01340 -6.99968 -6.99932 -0.94935 -0.81940 -0.79237 -0.77000 -0.72432 -0.71099 -0.69598 -0.67938 -0.64280 -0.62498 -0.59066 -0.56299 -0.55387 -0.53011 -0.50091 -0.47976 -0.45096 -0.43416 -0.43090 -0.41288 -0.40763 -0.39355 -0.39280 -0.38255 -0.37531 -0.37016 -0.36502 -0.36297 -0.35497 -0.34317 -0.33594 -0.33260 -0.32558 -0.31320 -0.30856 -0.30313 -0.29298 -0.27522 -0.24907 -0.23214 -0.23019 -0.22382 -0.20469 -0.10608 -0.06130 -0.05264 -0.04259 -0.02223 -0.00184 0.07381 0.08761 0.09112 0.10002 0.10319 0.11032 0.12370 0.13007 0.13421 0.14093 0.14286 0.14882 0.15516 0.16372 0.16690 0.17574 0.18002 0.18254 0.19468 0.20932 0.21377 0.22155 0.23520 0.24038 0.24294 0.25242 0.25819 0.26221 0.27162 0.27655 0.28409 0.29510 0.30790 0.31576 0.32112 0.32299 0.33343 0.34310 0.35020 0.35570 0.35884 0.36541 0.36808 0.37286 0.37805 0.38296 0.39354 0.39633 0.39968 0.40113 0.40963 0.41551 0.42653 0.43708 0.44337 0.45769 0.46849 0.47379 0.48471 0.49840 0.50596 0.51773 0.53036 0.55300 0.56537 0.57571 0.59417 0.60391 0.61066 0.62688 0.62980 0.64381 0.66746 0.67818 0.69376 0.71745 0.73074 0.74745 0.76476 0.79080 0.80557 0.84402 0.86731 0.87418 0.88882 0.90441 0.91219 0.93191 0.94275 0.96983 0.97277 0.99365 1.00862 1.01834 1.04520 1.06299 1.07685 1.08679 1.10724 1.11120 1.11720 1.12766 1.14760 1.20708 1.21348 1.24106 1.26460 1.31202 1.32634 1.34063 1.44837 1.45279 1.68344 5.87026 5.90252 5.90478 8.80867 22.25764 22.39643 22.50622 22.52336 22.55987 22.57682 22.60789 22.63003 22.64243 22.65427 22.67301 22.68467 22.71513 22.76028 22.79264 41.55182 217.71155 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 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.061708 -0.221966 0.172832 0.326991 0.458779 -0.572062 -0.353676 0.007577 -0.423043 0.319088 -0.799583 -0.808269 -0.332474 -0.381651 -0.103964 -0.212092 -0.233337 0.238359 0.263311 0.238669 0.212711 0.261880 0.235143 0.229231 0.227760 0.240580 0.294933 0.277181 0.238289 0.260511 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 Cl O C C C C C C C C C C C C C C C -0.061708 -0.221966 0.172832 0.326991 0.458779 -0.333702 -0.090365 0.007577 -0.184374 0.319088 -0.089848 -0.110698 -0.037541 -0.104470 -0.103964 0.026196 0.027174 0.00000 4.39961105e-01 -5.73494153e-01 -3.21115902e-01 2.42775099e+02 -1.23774877e+01 1.89026470e+02 1.47002331e+01 1.01092468e+00 1.06113162e+02 -15.3945 -10.1669 -4.6738 -0.0013 0.0019 0.0021 4.1370 36.7890 42.8253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3723 36.7513 42.8060 53.8267 100.0305 147.5981 156.2717 191.6912 193.8226 202.5765 231.7638 267.3816 294.7823 315.1476 351.4405 390.8169 416.3664 435.4057 445.1096 475.7159 518.6715 540.5737 569.7811 604.6251 652.1394 672.1230 711.9038 721.6862 744.6590 768.3157 809.4494 838.8213 892.8119 893.0201 912.6601 929.4191 948.0094 973.1038 984.4625 986.1762 992.4436 1024.9385 1043.1041 1047.7156 1072.4075 1090.6931 1119.6326 1165.1899 1175.8808 1181.4545 1246.5389 1263.3151 1292.8680 1294.3711 1368.1501 1378.0405 1395.7443 1397.9429 1405.4126 1407.1070 1455.5958 1457.3415 1466.2255 1472.3041 1472.6350 1489.9085 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