Gaussian 09 GINC-KIMIK2025 CBGUSER 000209079 EM64L-G09RevD.01 12-Nov-2017 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 237.5975999999999 0 1 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2389.inp" -scrdir="/scratch/" chk=000209079.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 000209079 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 7 8 9 5 6 9 7 18 19 8 20 21 22 23 24 25 10 11 26 12 27 13 14 15 28 16 29 17 30 17 31 1.7249 1.4404 1.4447 1.225 1.4841 1.4897 1.4111 1.5397 1.111 1.116 1.5363 1.1126 1.1169 1.1048 1.1036 1.1039 1.1048 1.4872 1.34 1.0904 1.471 1.1013 1.4054 1.4071 1.3969 1.0906 1.3956 1.0908 1.3965 1.0902 1.3977 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 4 9 9 11 10 10 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 4 10 10 11 26 26 12 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 113.2515 112.4726 123.1241 117.892 110.4136 111.0324 107.6349 110.9866 109.75 106.899 110.6407 107.8371 109.5443 110.648 110.6706 107.4013 110.2758 102.2623 109.2281 112.318 112.1842 110.103 110.7756 109.0197 102.0537 112.1101 112.3478 110.0515 119.1367 122.9272 117.7417 119.9304 117.3417 122.7258 123.8988 120.469 115.631 121.0549 119.1859 119.756 120.3638 119.9463 119.6856 120.3542 120.0009 119.6441 118.7389 120.652 120.609 118.7394 120.6899 120.5704 119.0018 118.955 122.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 4 4 9 9 26 26 10 10 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 22 23 6 24 25 7 18 19 7 18 19 8 20 21 8 20 21 3 10 3 10 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 11 26 11 26 12 27 12 27 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 15 58.4301 178.072 -65.2919 -57.73 66.09 -177.5219 53.5774 177.118 -66.201 -97.3955 26.1451 142.8262 -52.7579 68.3768 -175.0334 99.8691 -138.9962 -22.4064 160.8639 -24.0524 11.3487 -173.5675 -55.1282 -168.4816 66.8635 -178.6953 67.9513 -56.7036 63.3663 -49.9871 -174.642 53.389 -68.6402 166.8081 -66.0659 171.9049 47.3532 175.0033 52.974 -71.5777 -11.2417 168.2529 173.8748 -6.6306 179.8472 -0.5677 0.3807 179.9659 -41.8441 138.808 138.5525 -40.7954 -179.6879 -0.4399 -0.3437 178.9043 -179.877 -0.2155 0.7664 -179.572 -0.2309 179.6974 -179.4809 0.4474 -0.5984 179.6018 179.7388 -0.0609 -179.7186 0.4027 0.3531 -179.5256 -179.8673 0.0114 -0.0673 179.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7658 LenP2D= 24887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00260 0.00578 0.00835 0.00998 0.01338 0.01557 0.01774 0.01876 0.01980 0.02061 0.02077 0.02093 0.02115 0.02128 0.02130 0.02136 0.02293 0.02895 0.03231 0.04116 0.04867 0.05023 0.05041 0.05458 0.05755 0.06185 0.06362 0.08794 0.08993 0.09017 0.09259 0.10869 0.11626 0.11793 0.13282 0.15553 0.15831 0.16008 0.16023 0.16040 0.16067 0.16604 0.16708 0.19664 0.22016 0.22277 0.22579 0.23204 0.24072 0.24685 0.25045 0.25460 0.26438 0.27461 0.27901 0.29164 0.31821 0.31997 0.32299 0.32477 0.32515 0.32895 0.33157 0.33218 0.33263 0.33350 0.33583 0.34563 0.34707 0.34725 0.34766 0.34786 0.34881 0.36019 0.38063 0.38260 0.41270 0.41636 0.41751 0.45033 0.45853 0.46045 0.46331 0.48455 0.57344 0.86963 RFO step: Lambda=-2.21785267D-07. 1 2 3 0.00216132 0.00000219 0.00000000 0.00000597 0.00000582 0.00000582 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 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 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 3.44190 2.77573 2.79124 2.41685 2.79182 2.80049 2.64739 2.92322 2.07926 2.09619 2.90843 2.09502 2.08343 2.08384 2.10148 2.09931 2.08236 2.81937 2.58457 2.06778 2.77657 2.07811 2.69518 2.69247 2.65972 2.06954 2.66471 2.07146 2.66703 2.06706 2.66055 2.06653 1.91925 1.97328 2.23697 2.07283 1.91715 1.94319 1.90594 1.90689 1.90002 1.88999 1.92058 1.90250 1.87852 1.91020 1.94600 1.90534 1.94115 1.84245 1.92006 1.93347 1.91229 1.91342 1.93736 1.91462 1.83859 1.91893 1.93913 1.91369 2.09913 2.11533 2.06869 2.08081 2.09720 2.10496 2.22633 2.01634 2.04052 2.15723 2.06810 2.05785 2.11658 2.09803 2.06858 2.12275 2.08031 2.08012 2.07561 2.10928 2.09830 2.06929 2.11021 2.10368 2.07693 2.08197 2.12429 1.02658 3.12470 -1.09546 -1.02794 1.09627 -3.12845 0.94470 3.05930 -1.13781 -2.18120 -0.06660 2.01948 -0.95008 1.14485 -3.07389 2.17744 -2.01082 0.05363 3.08636 -0.06444 -0.03876 3.09362 -0.97710 -3.02050 1.14945 -3.11338 1.12641 -0.98682 1.10902 -0.93438 -3.04761 0.97853 -1.14316 3.01832 -1.11172 3.04977 0.92807 3.06164 0.93995 -1.18175 -0.03768 3.08173 3.11322 -0.05056 3.12905 -0.00861 0.00974 -3.12791 0.01661 -3.12456 -3.12897 0.01305 -3.14083 0.00169 0.00034 -3.14032 3.13998 0.00028 -0.00121 -3.14091 0.00073 -3.14076 3.14140 -0.00009 0.00098 -3.14018 3.14068 -0.00048 3.14069 -0.00098 -0.00100 3.14051 -3.14153 0.00014 -0.00037 3.14131 -0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00003 -0.00008 0.00002 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00008 0.00009 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 0.00007 -0.00017 0.00004 -0.00011 0.00007 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 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 0.00000 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 0.00016 0.00000 0.00002 0.00004 0.00004 0.00001 0.00004 0.00002 0.00001 -0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00017 -0.00007 -0.00018 0.00012 -0.00011 0.00003 -0.00014 0.00021 0.00005 -0.00003 -0.00002 -0.00013 0.00003 -0.00002 0.00001 0.00012 -0.00006 -0.00013 0.00005 0.00001 0.00008 0.00004 -0.00003 0.00006 -0.00012 0.00003 0.00003 0.00003 -0.00005 0.00003 0.00001 0.00013 -0.00016 0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00008 0.00003 0.00005 -0.00008 -0.00003 0.00011 -0.00009 -0.00018 -0.00018 0.00025 0.00031 0.00030 0.00042 0.00062 0.00051 0.00255 0.00275 0.00265 -0.00029 -0.00040 -0.00031 -0.00223 -0.00234 -0.00225 -0.00174 -0.00200 0.00051 0.00025 -0.00017 0.00002 -0.00009 -0.00027 -0.00008 -0.00018 -0.00038 -0.00019 -0.00030 -0.00012 -0.00019 -0.00027 0.00006 -0.00001 -0.00009 -0.00008 -0.00016 -0.00023 -0.00076 -0.00067 -0.00049 -0.00041 -0.00029 -0.00025 -0.00037 -0.00033 -0.00280 -0.00282 -0.00283 -0.00285 -0.00019 -0.00036 -0.00017 -0.00034 0.00031 0.00012 0.00029 0.00010 -0.00005 -0.00012 0.00012 0.00005 -0.00019 -0.00009 0.00000 0.00010 0.00010 0.00015 0.00017 0.00022 0.00001 -0.00003 -0.00009 -0.00014 -0.00016 -0.00007 -0.00008 -0.00013 0.00006 0.00004 0.00009 -0.00009 0.00001 0.00006 -0.00006 0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00015 -0.00009 0.00002 -0.00023 0.00007 -0.00009 0.00007 0.00000 0.00007 0.00000 -0.00001 0.00006 -0.00001 0.00003 0.00001 0.00013 0.00001 -0.00005 0.00004 0.00015 -0.00005 0.00002 0.00020 -0.00014 -0.00019 0.00006 0.00013 0.00010 -0.00004 -0.00003 -0.00021 -0.00013 0.00011 0.00008 0.00000 0.00006 -0.00013 0.00000 0.00000 0.00010 -0.00005 0.00000 -0.00004 0.00022 0.00017 -0.00039 0.00007 -0.00043 0.00037 0.00011 0.00006 -0.00017 -0.00015 0.00006 0.00009 -0.00006 -0.00007 0.00013 -0.00006 -0.00003 0.00009 0.00006 0.00011 -0.00017 0.00003 -0.00005 0.00001 -0.00001 0.00007 -0.00006 0.00003 0.00003 -0.00002 -0.00005 -0.00011 -0.00011 -0.00018 0.00014 -0.00012 -0.00017 0.00015 -0.00010 0.00029 0.00036 0.00023 0.00028 0.00035 0.00022 0.00061 0.00080 0.00062 0.00082 0.00009 0.00004 0.00015 -0.00008 -0.00014 -0.00002 0.00011 0.00006 0.00018 -0.00017 -0.00013 -0.00004 -0.00034 -0.00030 -0.00021 -0.00002 0.00001 0.00010 0.00173 0.00201 0.00154 0.00181 0.00020 0.00008 -0.00007 -0.00019 -0.00031 -0.00028 -0.00019 -0.00016 0.00008 -0.00005 0.00005 -0.00008 -0.00017 -0.00016 -0.00014 -0.00014 0.00004 0.00010 0.00017 0.00023 0.00013 0.00000 0.00013 -0.00001 -0.00001 -0.00005 -0.00007 -0.00011 -0.00007 -0.00004 0.00006 0.00010 0.00000 -0.00007 -0.00006 -0.00009 0.00010 0.00005 0.00013 -0.00008 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00016 -0.00014 0.00004 -0.00020 0.00006 -0.00010 0.00008 0.00003 0.00006 0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00031 -0.00005 -0.00019 0.00021 0.00003 -0.00001 -0.00012 0.00041 -0.00009 -0.00022 0.00003 0.00000 0.00014 -0.00005 -0.00002 -0.00009 -0.00019 -0.00002 0.00013 0.00001 0.00014 -0.00009 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00017 0.00020 -0.00038 0.00019 -0.00059 0.00040 0.00013 0.00009 -0.00022 -0.00013 0.00003 0.00011 -0.00007 -0.00011 0.00018 -0.00004 -0.00006 0.00011 0.00001 0.00013 -0.00013 -0.00005 -0.00002 0.00007 -0.00010 0.00005 0.00005 -0.00005 -0.00015 -0.00020 0.00020 0.00019 0.00019 0.00023 0.00076 0.00040 0.00239 0.00291 0.00255 0.00000 -0.00005 -0.00008 -0.00194 -0.00199 -0.00202 -0.00113 -0.00120 0.00114 0.00107 -0.00008 0.00006 0.00006 -0.00035 -0.00021 -0.00020 -0.00026 -0.00013 -0.00012 -0.00029 -0.00033 -0.00031 -0.00027 -0.00031 -0.00030 -0.00011 -0.00014 -0.00013 0.00097 0.00133 0.00104 0.00140 -0.00008 -0.00017 -0.00044 -0.00052 -0.00310 -0.00310 -0.00301 -0.00301 -0.00011 -0.00041 -0.00011 -0.00042 0.00014 -0.00004 0.00015 -0.00004 -0.00001 -0.00002 0.00029 0.00028 -0.00006 -0.00009 0.00013 0.00010 0.00009 0.00011 0.00010 0.00012 -0.00006 -0.00007 -0.00003 -0.00004 3.44191 2.77566 2.79118 2.41676 2.79192 2.80054 2.64752 2.92314 2.07928 2.09622 2.90842 2.09502 2.08344 2.08383 2.10150 2.09930 2.08237 2.81953 2.58444 2.06782 2.77637 2.07817 2.69508 2.69254 2.65975 2.06960 2.66475 2.07145 2.66708 2.06704 2.66056 2.06651 1.91955 1.97323 2.23679 2.07304 1.91718 1.94317 1.90582 1.90730 1.89993 1.88976 1.92061 1.90250 1.87866 1.91015 1.94598 1.90524 1.94097 1.84243 1.92019 1.93348 1.91243 1.91333 1.93733 1.91468 1.83857 1.91891 1.93916 1.91368 2.09931 2.11553 2.06831 2.08100 2.09661 2.10537 2.22646 2.01642 2.04030 2.15710 2.06813 2.05796 2.11651 2.09793 2.06875 2.12271 2.08025 2.08023 2.07561 2.10941 2.09816 2.06924 2.11020 2.10375 2.07683 2.08201 2.12434 1.02653 3.12454 -1.09565 -1.02775 1.09646 -3.12826 0.94493 3.06006 -1.13741 -2.17882 -0.06368 2.02203 -0.95008 1.14479 -3.07397 2.17550 -2.01281 0.05161 3.08524 -0.06564 -0.03762 3.09469 -0.97718 -3.02045 1.14952 -3.11372 1.12620 -0.98702 1.10875 -0.93451 -3.04773 0.97824 -1.14349 3.01801 -1.11200 3.04946 0.92777 3.06154 0.93981 -1.18188 -0.03671 3.08306 3.11426 -0.04916 3.12896 -0.00878 0.00930 -3.12844 0.01351 -3.12765 -3.13198 0.01004 -3.14094 0.00128 0.00023 -3.14074 3.14013 0.00024 -0.00106 -3.14095 0.00072 -3.14078 -3.14149 0.00019 0.00092 -3.14028 3.14081 -0.00039 3.14078 -0.00088 -0.00090 3.14062 -3.14159 0.00007 -0.00039 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000027 0.009322 0.002161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 7 8 9 5 6 9 7 18 19 8 20 21 22 23 24 25 10 11 26 12 27 13 14 15 28 16 29 17 30 17 31 1.8214 1.4689 1.4771 1.2789 1.4774 1.482 1.4009 1.5469 1.1003 1.1093 1.5391 1.1086 1.1025 1.1027 1.1121 1.1109 1.1019 1.4919 1.3677 1.0942 1.4693 1.0997 1.4262 1.4248 1.4075 1.0952 1.4101 1.0962 1.4113 1.0938 1.4079 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 4 9 9 11 10 10 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 4 10 10 11 26 26 12 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 109.9648 113.0608 128.169 118.7644 109.8445 111.3364 109.2022 109.2569 108.8632 108.2882 110.0414 109.0052 107.6312 109.4464 111.4977 109.1679 111.22 105.5646 110.0112 110.7798 109.5661 109.6308 111.0026 109.6999 105.3437 109.9464 111.1042 109.6466 120.2714 121.1994 118.527 119.2215 120.1606 120.6055 127.5591 115.5276 116.913 123.6002 118.4937 117.9062 121.271 120.2083 118.5207 121.6248 119.1932 119.1819 118.9234 120.853 120.2236 118.5618 120.9062 120.532 118.9992 119.288 121.7128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 4 4 9 9 26 26 10 10 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 22 23 6 24 25 7 18 19 7 18 19 8 20 21 8 20 21 3 10 3 10 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 11 26 11 26 12 27 12 27 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 58.8187 179.0319 -62.765 -58.8967 62.8117 -179.2471 54.1271 175.2851 -65.1915 -124.9736 -3.8157 115.7077 -54.4356 65.5949 -176.1206 124.7579 -115.2116 3.0729 176.8356 -3.6922 -2.2205 177.2517 -55.984 -173.062 65.8589 -178.3835 64.5385 -56.5406 63.542 -53.536 -174.6152 56.0658 -65.4984 172.9372 -63.6971 174.7387 53.1744 175.4193 53.8552 -67.7092 -2.1588 176.5702 178.3741 -2.8969 179.2812 -0.4931 0.558 -179.2163 0.9519 -179.0239 -179.2765 0.7477 -179.9564 0.097 0.0196 -179.927 179.9077 0.0161 -0.0695 -179.9611 0.0417 -179.9525 -180.0108 -0.005 0.0562 -179.9193 179.9478 -0.0277 179.9483 -0.0564 -0.0575 179.9378 -179.9965 0.0082 -0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.109065 0.000000 8.802642 4.554119 0.000000 9.228884 2.854273 2.274867 0.000000 9.128519 2.445900 3.625831 1.484117 0.000000 10.647594 2.453967 2.725779 1.489697 2.472243 0.000000 9.800947 1.440390 4.314441 2.483399 1.539685 2.886084 0.000000 11.206941 1.444686 3.623453 2.488577 2.883363 1.536322 2.409314 0.000000 8.274713 3.958369 1.224963 1.411111 2.546107 2.485398 3.422653 3.388316 0.000000 6.823217 4.854349 2.385950 2.481265 2.963624 3.840797 3.915966 4.608723 1.487185 0.000000 5.974547 5.989428 2.832877 3.701821 4.271247 4.925657 5.065794 5.627609 2.448677 1.340015 0.000000 4.503688 7.123770 4.301196 4.961098 5.249538 6.286581 6.025966 6.938436 3.837120 2.481588 1.471012 0.000000 3.988385 7.660614 5.142845 5.411900 5.502603 6.838960 6.472963 7.623181 4.500057 3.058587 2.504412 1.405427 0.000000 3.987635 7.954509 5.160629 6.045873 6.323190 7.283706 6.865881 7.752819 4.863720 3.638573 2.482481 1.407146 2.432760 0.000000 2.694633 8.881843 6.510569 6.760995 6.724575 8.204798 7.621893 8.932964 5.879008 4.418823 3.783867 2.431337 1.396911 2.809984 0.000000 2.695018 9.132817 6.523822 7.277837 7.409860 8.578028 7.954455 9.040536 6.161111 4.838014 3.768341 2.431594 2.810029 1.395621 2.444391 0.000000 1.724860 9.529435 7.078231 7.562600 7.562453 8.961146 8.270685 9.547426 6.564776 5.127834 4.249710 2.778831 2.403643 2.403602 1.396494 1.397729 0.000000 8.127666 3.411994 3.915772 2.149536 1.111015 3.440259 2.197792 3.894512 2.704675 2.514374 3.768210 4.500450 4.602930 5.598484 5.747636 6.571074 6.613389 0.000000 9.820542 2.737371 4.367373 2.109866 1.115981 2.750342 2.185703 3.297725 3.354992 3.812854 5.151340 6.082679 6.148152 7.245770 7.339524 8.280824 8.300468 1.789021 0.000000 11.289446 2.779641 3.608263 2.114822 2.771540 1.112605 3.338065 2.191729 3.297596 4.545574 5.714461 7.019784 7.400777 8.119368 8.754904 9.370409 9.629440 3.779566 2.581372 0.000000 10.834486 3.420137 2.285246 2.140080 3.431155 1.116915 3.881757 2.195272 2.569825 4.050035 4.924694 6.365778 7.025372 7.307081 8.416405 8.652272 9.119112 4.272973 3.768557 1.796850 0.000000 10.128134 1.992832 5.387241 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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 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S 0.74381 1.22405 0.97430 1.01004 1.08704 0.92503 1.78556 1.80009 1.80338 0.22816 0.22757 0.22701 0.71092 0.88931 0.93443 0.57554 0.90619 0.95437 1.13234 0.85941 0.94600 0.88077 1.07264 1.00830 1.35337 0.28575 0.19909 0.48988 1.13241 0.85929 0.96740 0.83912 1.30713 1.06662 1.04474 0.44542 0.21324 0.37546 1.15930 0.83096 0.82531 0.73297 0.94393 0.93650 1.16801 0.09004 0.04815 0.43685 1.17431 0.81422 0.73349 0.63210 0.95378 0.77369 0.91222 0.16390 0.07634 0.14070 1.17429 0.81423 0.73210 0.62863 0.78310 0.95404 0.90467 0.08098 0.18713 0.12399 1.17439 0.81419 0.74912 0.57943 0.76118 0.92705 0.91322 0.08446 0.17843 0.11717 1.17439 0.81418 0.74922 0.58468 0.96638 0.71405 0.91979 0.20883 0.05205 0.12840 1.17448 0.81406 0.79113 0.21235 0.89975 0.86441 0.75498 0.05978 0.03605 0.15820 1.17435 0.81398 0.75513 0.51045 0.90600 0.92207 0.80768 0.06340 0.12600 0.23487 1.17441 0.81391 0.75779 0.56150 0.91889 0.92510 0.76177 0.01167 0.13126 0.21681 1.17433 0.81393 0.75810 0.40150 0.90656 0.81919 0.89402 -0.09932 0.08175 -0.16885 1.17437 0.81400 0.75436 0.54052 0.91298 0.80120 0.90948 0.12161 0.18646 0.16407 1.17437 0.81402 0.75414 0.54253 0.90226 0.81722 0.90450 0.07639 0.22393 0.16462 1.17435 0.81405 0.75255 0.50778 0.90774 0.82580 0.89785 0.02110 0.21726 0.10045 1.17435 0.81405 0.75261 0.51130 0.91801 0.81372 0.89968 0.08346 0.13826 0.10728 1.17438 0.81398 0.75618 0.60274 0.80102 0.85333 0.94204 -0.02651 0.17301 0.05727 0.51207 0.29058 0.50860 0.25927 0.50992 0.26313 0.49822 0.24093 0.51427 0.26276 0.51562 0.28302 0.51555 0.27164 0.51417 0.26252 0.51881 0.25892 0.50688 0.22459 0.51710 0.22719 0.51673 0.23162 0.51370 0.22904 0.51364 0.22821 -0.1884 -2.0173 0.1995 2.0359 -117.0422 -111.8990 -101.6211 2.0712 -4.1627 -6.6002 -6.8548 -1.7115 8.5663 2.0712 -4.1627 -6.6002 -153.1133 7.3368 6.0274 -25.6306 59.3919 16.2630 -17.5786 11.1069 2.9386 -4.5509 -9814.8675 -827.2319 -454.2000 -53.1039 -115.0520 225.7951 -8.2393 22.2525 -25.4025 -1745.5140 -1555.3573 -206.3720 -97.8490 8.2696 49.5717 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 0 237.5975999999999 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.876036 0.000000 8.923580 4.889507 0.000000 9.523578 2.886836 2.324805 0.000000 9.597549 2.489027 3.726205 1.477368 0.000000 10.915570 2.485962 2.766020 1.481957 2.468606 0.000000 10.611041 1.468853 4.633343 2.475303 1.546902 2.884958 0.000000 11.784437 1.477061 3.915476 2.475525 2.889686 1.539072 2.412637 0.000000 8.494626 4.204079 1.278944 1.400936 2.589076 2.481315 3.659821 3.581159 0.000000 7.069199 5.137501 2.416296 2.486946 3.031161 3.846720 4.212527 4.814329 1.491948 0.000000 6.119972 6.420223 2.824245 3.725381 4.397034 4.948597 5.522454 5.955075 2.467555 1.367697 0.000000 4.651788 7.613646 4.287409 5.029463 5.444062 6.341314 6.555255 7.294987 3.877536 2.545466 1.469298 0.000000 4.102569 7.803094 5.282335 5.467988 5.500874 6.900770 6.573065 7.751698 4.579706 3.094080 2.551921 1.426229 0.000000 4.102624 8.860978 5.044453 6.211661 6.780776 7.414549 7.871169 8.404500 4.937145 3.788816 2.487222 1.424792 2.442599 0.000000 2.793148 9.137736 6.630084 6.869137 6.829603 8.306921 7.857669 9.137663 5.980551 4.498859 3.835335 2.469631 1.407464 2.824220 0.000000 2.794376 10.066588 6.444680 7.483030 7.908415 8.745359 8.983554 9.705520 6.264681 5.010257 3.797257 2.474952 2.832326 1.410102 2.462326 0.000000 1.821376 10.168225 7.105555 7.742918 7.907438 9.116032 8.956285 10.009986 6.681627 5.272400 4.298680 2.830423 2.427800 2.422590 1.411331 1.407905 0.000000 8.654395 3.428982 4.010101 2.139195 1.100297 3.426049 2.173994 3.873770 2.745437 2.600712 3.917585 4.739384 4.592750 6.133456 5.868384 7.151597 7.017484 0.000000 10.105897 2.763302 4.324982 2.119214 1.109256 2.761775 2.175522 3.315180 3.262583 3.712730 5.058181 6.061651 6.048073 7.402140 7.337519 8.500101 8.450457 1.790835 0.000000 11.419130 2.767394 3.481233 2.120223 2.762893 1.108637 3.314769 2.175763 3.168517 4.430808 5.561930 6.911639 7.398595 8.008798 8.788406 9.315352 9.638976 3.775913 2.592863 0.000000 10.954080 3.447743 2.232744 2.097967 3.396429 1.102501 3.863124 2.197250 2.497089 3.986208 4.850915 6.308389 7.076528 7.217121 8.476719 8.599030 9.134588 4.222957 3.754253 1.802005 0.000000 10.945782 2.059792 5.658454 3.433700 2.195279 3.866512 1.102718 3.339697 4.604893 4.956817 6.276270 7.166144 6.980390 8.533898 8.179141 9.552680 9.375413 2.552595 2.480625 4.102499 4.897126 0.000000 10.274504 2.124181 4.562677 2.774614 2.186727 3.300582 1.112056 2.689149 3.658774 4.105791 5.291765 6.279336 6.338310 7.536598 7.593440 8.630212 8.634032 2.487008 3.094993 4.002942 4.080632 1.810144 0.000000 11.518419 2.126520 3.811465 2.776320 3.303521 2.183898 2.686505 1.110909 3.580486 4.740548 5.757450 7.072199 7.588642 8.110900 8.949442 9.403538 9.755462 4.094982 4.002095 3.096531 2.504225 3.672550 2.482359 0.000000 12.834551 2.063333 4.647122 3.436215 3.870429 2.191877 3.335093 1.101938 4.501896 5.820215 6.922236 8.300213 8.807863 9.365705 10.201298 10.693926 11.048418 4.904379 4.101928 2.484776 2.604630 4.112968 3.671548 1.808743 0.000000 6.938163 5.029207 3.386882 2.726223 2.690773 4.201634 3.890090 5.026730 2.250259 1.094221 2.142845 2.829262 2.836164 4.227313 4.204967 5.256241 5.223866 1.924353 3.310642 4.675537 4.593848 4.427830 3.862818 5.037039 6.076375 0.000000 6.659222 6.716290 2.405110 3.981241 4.947025 4.959593 6.012851 6.016429 2.588570 2.091944 1.099689 2.197923 3.507081 2.660712 4.667437 4.069762 4.869088 4.668220 5.611220 5.616660 4.617959 6.881596 5.753730 5.761007 6.891670 3.081299 0.000000 4.950054 7.054586 5.210695 4.929153 4.714239 6.403779 5.759052 7.173488 4.287941 2.826212 2.804104 2.192090 1.095155 3.443201 2.156913 3.927336 3.414192 3.725272 5.218752 6.848802 6.739702 6.059362 5.600369 7.086503 8.243582 2.203585 3.885380 0.000000 4.961636 8.996255 4.752423 6.291211 7.075049 7.339564 8.147423 8.366003 4.927387 4.048445 2.681332 2.180637 3.437647 1.096167 3.920384 2.167325 3.415299 6.571511 7.713506 7.962331 6.982175 8.914817 7.797933 8.036106 9.258601 4.718388 2.383827 4.354433 0.000000 2.917780 9.484301 7.452629 7.414321 7.167239 8.884015 8.133496 9.643091 6.678255 5.187292 4.729128 3.463336 2.180945 3.918001 1.093843 3.448587 2.177739 6.136008 7.612818 9.317301 9.164398 8.313073 7.903779 9.493587 10.720778 4.690806 5.641901 2.491446 5.014152 0.000000 2.926793 11.015621 7.154463 8.393285 8.908691 9.593009 9.977380 10.572373 7.118461 5.953448 4.670392 3.467173 3.925857 2.183654 3.450991 1.093560 2.177704 8.190652 9.506887 10.175835 9.357983 10.584277 9.596413 10.234398 11.532061 6.286414 4.750403 5.020814 2.506337 4.347465 0.000000 1.3775054 0.1218600 0.1136020 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7550 LenP2D= 24455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.58D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.70341697956 -1167.65293708137 0.050479898192 -1167.86825388173 -0.215316800363 -1167.93933409121 -0.071080209480 -1167.99487410436 -0.055540013151 -1167.99856838642 -0.003694282055 -1167.99896086485 -0.000392478432 -1167.99905004813 -0.000089183281 -1167.99906432489 -0.000014276763 -1167.99916098292 -0.000096658030 -1167.99916058336 0.000000399568 -1167.99916134788 -0.000000764523 -1167.99916146560 -0.000000117719 -1167.99916154073 -0.000000075134 -1167.99916154289 -0.000000002163 -1167.99916154318 -0.000000000281 -1167.99916154324 -0.000000000059 -1167.99916154325 -0.000000000014 -1167.99916154 18 1.163996176337e+03 -5.146131300269e+03 1.612829326845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41225846e-02 -7.93662749e-01 7.84979209e-02 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043137306 -0.016002023 -0.001234307 -0.016486606 -0.011803010 -0.001522523 -0.003737244 0.069213854 -0.015501580 0.000555301 -0.008411155 -0.010807545 0.004073821 -0.004803900 0.010991238 -0.000440672 0.012187894 0.010486930 -0.001114005 -0.010258238 0.001895053 -0.008530782 0.003091699 0.001054073 -0.001501616 -0.050908219 0.017839191 -0.022791981 -0.007807448 0.008531903 0.020913768 0.010212218 -0.008159995 -0.012462643 0.006373708 0.000175661 -0.002082918 -0.005247726 0.005712703 0.000713416 0.005631907 -0.003875693 -0.001457448 -0.003976471 0.007105591 0.001764040 0.002801212 -0.007252647 -0.020240267 0.007634815 -0.000105167 -0.007327424 0.001790933 -0.001715263 0.000819484 0.000546924 -0.005638172 0.000840424 -0.001390325 -0.004302011 0.003094110 -0.009438722 -0.000944088 0.007823192 -0.000675894 0.000773382 0.007381045 0.001033219 -0.001939904 0.003161799 0.005784409 -0.001180305 0.002558974 0.007634420 0.000881752 0.006729107 -0.001427880 -0.000556733 -0.006032517 -0.002696693 -0.001257697 -0.001688251 0.000362733 0.002542872 -0.001543811 0.001856175 -0.002083788 0.001822690 -0.001234229 0.001765656 0.002049708 -0.000074185 -0.001678590 0.069213854 0.012283112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.01670779711 -1168.01782557060 -0.001117773499 -1168.01782922181 -0.000003651203 -1168.01782921835 0.000000003463 -1168.01794723482 -0.000118016471 -1168.01794358735 0.000003647467 -1168.01794794896 -0.000004361608 -1168.01794791531 0.000000033648 -1168.01794797605 -0.000000060742 -1168.01794798183 -0.000000005783 -1168.01794798196 -0.000000000123 -1168.01794798198 -0.000000000023 -1168.01794798196 0.000000000016 -1168.01794798 13 1.163250559217e+03 -5.096477715342e+03 1.588414918170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711979 -18.772462 -18.726490 -14.040009 -10.001934 -9.980057 -9.957348 -9.952785 -9.950966 -9.938322 -9.934652 -9.933795 -9.932143 -9.931822 -9.929805 -9.925630 -9.920632 -9.190987 -7.016711 -7.003118 -7.002614 -0.950011 -0.937845 -0.855592 -0.821787 -0.779056 -0.732391 -0.717726 -0.703167 -0.682822 -0.657749 -0.609617 -0.588636 -0.576388 -0.558008 -0.527119 -0.499388 -0.479004 -0.463798 -0.440136 -0.435635 -0.434167 -0.430411 -0.424823 -0.412148 -0.399839 -0.396447 -0.382211 -0.367516 -0.366092 -0.363639 -0.347480 -0.345263 -0.336969 -0.333634 -0.326237 -0.314392 -0.311768 -0.277098 -0.273993 -0.263252 -0.251726 -0.228851 -0.213515 -0.204321 -0.198776 -0.101596 -0.061282 -0.027313 -0.022390 0.031595 0.042223 0.062641 0.079411 0.087947 0.088715 0.092761 0.105701 0.111033 0.114617 0.116980 0.133342 0.139645 0.141666 0.147070 0.155216 0.161107 0.166332 0.172446 0.178879 0.183589 0.194020 0.199719 0.210793 0.220203 0.224191 0.243047 0.245088 0.252221 0.257836 0.272446 0.277998 0.287260 0.294583 0.297109 0.307906 0.308820 0.319195 0.326602 0.329297 0.337261 0.341841 0.344558 0.345537 0.354697 0.367262 0.373195 0.378923 0.383991 0.387124 0.396307 0.407783 0.409627 0.414158 0.427014 0.433320 0.451382 0.466835 0.472307 0.477321 0.480607 0.486793 0.502303 0.515976 0.524261 0.555634 0.567086 0.585219 0.616773 0.621851 0.660850 0.673747 0.679561 0.681864 0.692137 0.716260 0.742127 0.778688 0.784467 0.799370 0.835314 0.854722 0.863652 0.875952 0.884237 0.906359 0.923071 0.932209 0.940500 0.948231 0.955620 0.987624 1.001453 1.009334 1.029635 1.041423 1.067817 1.094366 1.102504 1.109534 1.124244 1.124947 1.152486 1.162886 1.182487 1.224426 1.245451 1.300386 1.357304 1.402077 1.424710 1.473142 1.483270 1.681167 1.703140 5.865900 5.897609 5.900744 8.799021 22.250809 22.440792 22.451950 22.493231 22.530907 22.548645 22.569580 22.583456 22.631911 22.642702 22.685111 22.742408 22.768880 31.505849 41.507059 41.567331 217.700832 137.016886 29.118277 29.117917 22.046522 15.958062 15.956586 15.958709 15.957508 15.958662 15.954862 15.957014 15.954566 15.954525 15.954623 15.954646 15.953831 15.953689 21.398098 20.479112 20.497440 20.497667 2.302751 2.481498 2.164655 1.853774 2.165151 1.795593 1.552463 1.615117 1.888050 1.812183 1.592926 1.685458 1.485738 1.597918 1.376380 1.278163 1.208879 1.486930 1.227495 1.387094 1.516871 1.386217 1.399301 1.335932 1.199973 1.532746 1.492561 1.338673 1.185956 1.583380 1.632774 1.407405 1.664042 1.235571 1.450213 1.693658 1.552349 2.380618 2.025479 1.739803 1.140322 2.156808 1.598459 2.341774 2.076975 1.550828 1.390305 1.748196 2.653529 1.862059 2.070681 1.294604 1.134773 1.469696 1.385912 1.602864 1.618500 1.299755 1.463701 1.350317 1.304309 1.454900 1.431350 1.505595 1.324997 1.405036 1.453182 1.452812 1.368111 1.282409 1.126833 1.465494 1.474434 1.167216 1.431391 1.776165 1.381262 1.304537 1.479656 1.372819 1.362830 1.425834 1.825989 1.514997 1.624800 1.343820 2.131252 1.836517 1.782135 1.403368 1.766185 1.656844 1.818042 1.611559 1.920846 2.083317 1.884288 1.982215 1.987624 2.009656 1.763651 2.226578 2.241603 2.005720 1.950508 2.178366 2.095551 1.577821 2.425352 1.765601 2.050951 2.096808 2.093102 2.237112 2.402246 2.738042 2.434690 2.988295 2.716267 2.455207 2.556134 2.479992 2.870955 2.485442 2.590068 2.588179 2.925657 2.655064 2.491799 2.876512 2.792028 2.783854 2.813360 2.815965 2.753959 2.847627 2.919111 2.937885 2.866090 2.994097 3.039101 2.891385 2.945833 2.953050 2.794571 2.754043 2.688401 3.387671 2.720133 2.870601 2.991799 2.671551 2.667951 2.703727 2.793392 2.757479 2.718946 2.846957 3.517900 3.063568 2.923812 3.147750 5.196858 5.164053 16.519016 16.515159 16.580808 34.860678 57.410411 57.405773 57.406305 57.406209 57.411611 57.407234 57.396807 57.375790 57.389914 57.392161 57.397143 57.393988 57.385062 80.072860 105.847541 105.844575 561.920869 1.163250559217D+03 PT2551.300S 2017-11-12T17:00:21.000+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 31 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.006793 -0.227551 -0.250823 -0.172022 -0.374757 -0.383171 -0.298632 -0.311976 0.234802 -0.313925 -0.273113 0.418779 -0.379042 -0.373988 -0.218936 -0.212725 -0.147439 0.197343 0.232128 0.226954 0.260848 0.222973 0.201368 0.212815 0.223307 0.222268 0.268534 0.255705 0.251656 0.257268 0.258145 0.00000 -9.98006 -9.95735 -9.95279 -9.95097 -9.93832 -9.93465 -9.93380 -9.93214 -9.93182 -9.92980 -9.92563 -9.92063 -9.19099 -7.01671 -7.00312 -7.00261 -0.95001 -0.93784 -0.85559 -0.82179 -0.77906 -0.73239 -0.71773 -0.70317 -0.68282 -0.65775 -0.60962 -0.58864 -0.57639 -0.55801 -0.52712 -0.49939 -0.47900 -0.46380 -0.44014 -0.43564 -0.43417 -0.43041 -0.42482 -0.41215 -0.39984 -0.39645 -0.38221 -0.36752 -0.36609 -0.36364 -0.34748 -0.34526 -0.33697 -0.33363 -0.32624 -0.31439 -0.31177 -0.27710 -0.27399 -0.26325 -0.25173 -0.22885 -0.21352 -0.20432 -0.19878 -0.10160 -0.06128 -0.02731 -0.02239 0.03159 0.04222 0.06264 0.07941 0.08795 0.08871 0.09276 0.10570 0.11103 0.11462 0.11698 0.13334 0.13964 0.14167 0.14707 0.15522 0.16111 0.16633 0.17245 0.17888 0.18359 0.19402 0.19972 0.21079 0.22020 0.22419 0.24305 0.24509 0.25222 0.25784 0.27245 0.27800 0.28726 0.29458 0.29711 0.30791 0.30882 0.31919 0.32660 0.32930 0.33726 0.34184 0.34456 0.34554 0.35470 0.36726 0.37319 0.37892 0.38399 0.38712 0.39631 0.40778 0.40963 0.41416 0.42701 0.43332 0.45138 0.46683 0.47231 0.47732 0.48061 0.48679 0.50230 0.51598 0.52426 0.55563 0.56709 0.58522 0.61677 0.62185 0.66085 0.67375 0.67956 0.68186 0.69214 0.71626 0.74213 0.77869 0.78447 0.79937 0.83531 0.85472 0.86365 0.87595 0.88424 0.90636 0.92307 0.93221 0.94050 0.94823 0.95562 0.98762 1.00145 1.00933 1.02963 1.04142 1.06782 1.09437 1.10250 1.10953 1.12424 1.12495 1.15249 1.16289 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S 0.74383 1.22402 0.97463 1.01033 1.08873 0.92826 1.78356 1.80152 1.80242 0.22875 0.22743 0.22778 0.67966 0.90738 0.91425 0.59461 0.93669 0.97460 1.13243 0.85934 0.95088 0.90090 1.06997 1.01830 1.31122 0.31252 0.22873 0.45833 1.13251 0.85922 0.96938 0.86591 1.30293 1.02558 1.05024 0.47025 0.25002 0.38047 1.15922 0.83107 0.81927 0.70900 0.95482 0.96640 1.14784 0.09821 0.10633 0.38119 1.17429 0.81423 0.73474 0.62063 0.94345 0.78558 0.91653 0.12987 0.07070 0.16566 1.17428 0.81421 0.73342 0.62150 0.78718 0.92665 0.93704 0.05473 0.14307 0.17750 1.17441 0.81419 0.74599 0.59864 0.75324 0.89419 0.93857 0.06660 0.14058 0.16353 1.17442 0.81418 0.74657 0.60336 0.95097 0.73091 0.90341 0.17884 0.05088 0.14894 1.17453 0.81409 0.78858 0.22837 0.88395 0.84329 0.76234 0.06542 0.04743 0.14953 1.17435 0.81398 0.74975 0.54797 0.90445 0.90525 0.81070 0.05977 0.12968 0.23737 1.17443 0.81390 0.75903 0.56710 0.91453 0.92427 0.75448 -0.02817 0.17668 0.20846 1.17437 0.81395 0.75800 0.41548 0.91493 0.89249 0.79571 -0.12876 -0.26041 0.12590 1.17438 0.81401 0.75288 0.55777 0.92562 0.90102 0.78296 0.11964 0.11498 0.22018 1.17441 0.81402 0.75554 0.55784 0.91411 0.91260 0.77680 0.06193 0.18326 0.22883 1.17438 0.81406 0.75291 0.52711 0.90628 0.91646 0.79438 -0.03807 0.15839 0.21254 1.17438 0.81407 0.75240 0.53440 0.93785 0.88862 0.79236 0.09374 0.03519 0.19979 1.17452 0.81398 0.75303 0.64165 0.76631 0.92008 0.84067 -0.03780 0.02663 0.20976 0.51588 0.28274 0.51091 0.25761 0.51121 0.26250 0.50193 0.22678 0.51492 0.26251 0.51175 0.29293 0.51211 0.28396 0.51490 0.26093 0.51867 0.28054 0.50734 0.21887 0.51679 0.25547 0.51387 0.24124 0.51141 0.23256 0.51119 0.22992 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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.048458 -0.242638 -0.306488 -0.173336 -0.355677 -0.369576 -0.289936 -0.302472 0.242466 -0.333259 -0.264707 0.498342 -0.363449 -0.379334 -0.218434 -0.222787 -0.108819 0.201385 0.231480 0.226294 0.271295 0.222569 0.195319 0.203934 0.224169 0.200788 0.273784 0.227737 0.244885 0.256033 0.258889 0.00000 -1.60209777e-01 -8.63673054e-01 3.18403641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4072 -2.1952 0.8093 2.3748 -120.5216 -105.9180 -107.5877 3.2886 -2.7664 -3.4575 -9.1791 5.4244 3.7547 3.2886 -2.7664 -3.4575 -154.7065 -0.1656 12.8088 -11.9128 83.5708 -8.3960 -51.8907 6.3068 9.6418 -13.8780 -11172.8065 -923.1715 -251.3744 -170.3339 -19.6454 95.2316 64.6201 -3.9750 84.3117 -1838.2212 -1745.7742 -195.5821 -39.3878 -25.0938 19.9006 0 -1168.017948 4.814E-9 3.608E-5 -6.8244681,4.0329423,2.7915258,2.4450299,-2.0567178,-2.5706007 C01 [X(C13H14Cl1N1O2)] -0.1602098 -0.8636731 0.3184036 @ -0.000017090 -0.000003891 0.000008662 0.000062596 0.000028162 -0.000001374 0.000015342 -0.000076338 0.000009455 0.000013104 -0.000016010 0.000079577 -0.000019150 -0.000023945 -0.000064800 -0.000001674 -0.000038749 -0.000043792 -0.000035015 0.000019546 0.000016070 -0.000024002 -0.000010627 0.000019355 -0.000039509 0.000155465 -0.000057550 0.000145288 0.000007110 -0.000026404 0.000008025 -0.000106555 0.000054380 -0.000064427 0.000005674 0.000004680 -0.000006932 0.000023373 -0.000011085 0.000025665 0.000043163 -0.000015933 -0.000034427 -0.000013968 0.000018940 0.000011796 -0.000008974 0.000005294 0.000043999 0.000012199 -0.000003321 0.000033309 0.000016469 0.000023720 -0.000003438 -0.000008809 0.000016929 -0.000012341 0.000010404 -0.000005226 -0.000016194 0.000008781 0.000001007 0.000008228 -0.000000857 -0.000001951 0.000005357 -0.000020130 -0.000009221 0.000000095 0.000004950 -0.000002423 -0.000003568 0.000001027 -0.000007314 -0.000086367 -0.000032223 0.000001286 0.000015845 0.000020514 -0.000010761 -0.000028176 0.000001213 0.000009161 -0.000010935 -0.000008998 -0.000002942 0.000019137 0.000010190 -0.000004602 -0.000004541 0.000001834 0.000000182 237.5975999999999 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000209079 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3116.inp" -scrdir="/scratch/" chk=000209079-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 000209079 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000200 0.000067 0.109279 0.030927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.506264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.7942771133 206 476 206 66 66 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 31 31 31 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 0 237.5975999999999 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.876036 0.000000 8.923580 4.889507 0.000000 9.523579 2.886836 2.324805 0.000000 9.597550 2.489027 3.726205 1.477369 0.000000 10.915570 2.485962 2.766020 1.481957 2.468607 0.000000 10.611041 1.468853 4.633343 2.475303 1.546901 2.884958 0.000000 11.784437 1.477062 3.915476 2.475525 2.889686 1.539072 2.412637 0.000000 8.494626 4.204079 1.278944 1.400936 2.589076 2.481316 3.659821 3.581159 0.000000 7.069199 5.137502 2.416296 2.486946 3.031162 3.846720 4.212527 4.814330 1.491947 0.000000 6.119972 6.420223 2.824244 3.725381 4.397033 4.948597 5.522454 5.955074 2.467554 1.367696 0.000000 4.651789 7.613646 4.287409 5.029463 5.444062 6.341314 6.555255 7.294987 3.877535 2.545465 1.469298 0.000000 4.102569 7.803094 5.282335 5.467988 5.500874 6.900770 6.573065 7.751698 4.579706 3.094080 2.551921 1.426229 0.000000 4.102625 8.860978 5.044452 6.211661 6.780776 7.414549 7.871168 8.404499 4.937144 3.788815 2.487222 1.424792 2.442598 0.000000 2.793148 9.137736 6.630084 6.869137 6.829603 8.306921 7.857669 9.137663 5.980551 4.498859 3.835335 2.469631 1.407464 2.824219 0.000000 2.794376 10.066589 6.444680 7.483030 7.908416 8.745359 8.983555 9.705521 6.264681 5.010257 3.797257 2.474952 2.832326 1.410103 2.462326 0.000000 1.821376 10.168226 7.105555 7.742918 7.907439 9.116033 8.956286 10.009987 6.681627 5.272401 4.298680 2.830424 2.427800 2.422590 1.411331 1.407905 0.000000 8.654396 3.428982 4.010101 2.139196 1.100297 3.426048 2.173993 3.873770 2.745437 2.600713 3.917584 4.739384 4.592750 6.133456 5.868385 7.151598 7.017485 0.000000 10.105897 2.763302 4.324982 2.119214 1.109257 2.761774 2.175521 3.315180 3.262583 3.712730 5.058180 6.061651 6.048074 7.402140 7.337519 8.500102 8.450458 1.790835 0.000000 11.419130 2.767394 3.481232 2.120222 2.762893 1.108637 3.314768 2.175762 3.168517 4.430808 5.561929 6.911638 7.398595 8.008797 8.788406 9.315352 9.638976 3.775913 2.592863 0.000000 10.954081 3.447743 2.232744 2.097966 3.396428 1.102501 3.863124 2.197249 2.497089 3.986208 4.850915 6.308389 7.076528 7.217120 8.476719 8.599030 9.134588 4.222957 3.754253 1.802004 0.000000 10.945783 2.059792 5.658455 3.433701 2.195279 3.866512 1.102718 3.339697 4.604893 4.956817 6.276269 7.166144 6.980390 8.533898 8.179141 9.552681 9.375414 2.552595 2.480626 4.102499 4.897126 0.000000 10.274504 2.124181 4.562677 2.774614 2.186726 3.300582 1.112057 2.689149 3.658774 4.105791 5.291765 6.279336 6.338310 7.536598 7.593441 8.630212 8.634032 2.487007 3.094993 4.002942 4.080632 1.810143 0.000000 11.518419 2.126521 3.811466 2.776320 3.303521 2.183898 2.686505 1.110910 3.580487 4.740549 5.757450 7.072198 7.588642 8.110899 8.949442 9.403538 9.755463 4.094982 4.002095 3.096532 2.504225 3.672550 2.482359 0.000000 12.834552 2.063333 4.647123 3.436214 3.870428 2.191877 3.335092 1.101937 4.501897 5.820215 6.922235 8.300213 8.807863 9.365705 10.201298 10.693926 11.048418 4.904378 4.101928 2.484776 2.604630 4.112967 3.671548 1.808743 0.000000 6.938164 5.029206 3.386882 2.726223 2.690773 4.201634 3.890089 5.026730 2.250259 1.094221 2.142845 2.829262 2.836164 4.227313 4.204967 5.256242 5.223867 1.924353 3.310642 4.675536 4.593847 4.427829 3.862817 5.037039 6.076374 0.000000 6.659222 6.716290 2.405110 3.981240 4.947025 4.959593 6.012851 6.016429 2.588570 2.091943 1.099689 2.197923 3.507081 2.660711 4.667437 4.069763 4.869088 4.668219 5.611220 5.616659 4.617960 6.881596 5.753730 5.761008 6.891670 3.081299 0.000000 4.950053 7.054587 5.210695 4.929154 4.714240 6.403779 5.759053 7.173489 4.287941 2.826213 2.804104 2.192091 1.095155 3.443201 2.156912 3.927336 3.414192 3.725273 5.218753 6.848802 6.739703 6.059362 5.600370 7.086504 8.243583 2.203586 3.885380 0.000000 4.961636 8.996255 4.752424 6.291211 7.075049 7.339565 8.147423 8.366003 4.927387 4.048444 2.681333 2.180637 3.437646 1.096167 3.920383 2.167324 3.415298 6.571512 7.713506 7.962331 6.982176 8.914817 7.797933 8.036106 9.258602 4.718388 2.383828 4.354433 0.000000 2.917780 9.484301 7.452630 7.414322 7.167239 8.884016 8.133497 9.643092 6.678255 5.187292 4.729128 3.463337 2.180945 3.918000 1.093844 3.448588 2.177739 6.136009 7.612819 9.317301 9.164398 8.313074 7.903780 9.493588 10.720778 4.690806 5.641901 2.491445 5.014151 0.000000 2.926793 11.015621 7.154463 8.393285 8.908691 9.593010 9.977380 10.572373 7.118461 5.953448 4.670393 3.467173 3.925857 2.183654 3.450991 1.093559 2.177703 8.190652 9.506887 10.175835 9.357983 10.584277 9.596413 10.234398 11.532061 6.286415 4.750403 5.020814 2.506337 4.347464 0.000000 C13H14ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:13,14,11,15,16,10,5,6,7,8,12,17,9,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:31ClOO1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s9;s10;s11;s12;s12;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3775055 0.1218600 0.1136020 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= 9045 NPrTT= 45548 LenC2= 7550 LenP2D= 24455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.58D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.72944369889 -1166.89817108624 0.831272612651 -1167.61203227162 -0.713861185387 -1167.94826213313 -0.336229861501 -1167.98176612796 -0.033503994832 -1168.01578007290 -0.034013944937 -1168.01685943620 -0.001079363307 -1168.01765661757 -0.000797181366 -1168.01787969121 -0.000223073641 -1168.01792972510 -0.000050033891 -1168.01795476264 -0.000025037545 -1168.01794839360 0.000006369047 -1168.01794734930 0.000001044296 -1168.01794872636 -0.000001377059 -1168.01794882627 -0.000000099906 -1168.01794892839 -0.000000102127 -1168.01794894004 -0.000000011645 -1168.01794894024 -0.000000000197 -1168.01794894025 -0.000000000019 -1168.01794894023 0.000000000026 -1168.01794894 20 1.163250635630e+03 -5.096478088395e+03 1.588415226712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747265. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 8.75D+02 2.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.64D+02 2.62D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 9.14D-01 1.51D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 1.03D-03 4.51D-03. 66 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 1.92D-07 4.37D-05. 10 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 3.03D-11 5.59D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 6.05D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.418 3.155 155.324 -8.838 9.267 84.015 557.421 -5.680 323.021 -29.191 32.260 132.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.100S 2017-11-12T17:07:43.000+01:00 -100.71197 -18.77247 -18.72649 -14.04000 -10.00192 -9.98005 -9.95735 -9.95279 -9.95097 -9.93832 -9.93465 -9.93379 -9.93214 -9.93182 -9.92980 -9.92563 -9.92063 -9.19098 -7.01670 -7.00311 -7.00261 -0.95001 -0.93784 -0.85559 -0.82179 -0.77905 -0.73239 -0.71772 -0.70316 -0.68282 -0.65775 -0.60962 -0.58863 -0.57639 -0.55801 -0.52712 -0.49939 -0.47900 -0.46380 -0.44014 -0.43563 -0.43417 -0.43041 -0.42482 -0.41215 -0.39984 -0.39644 -0.38221 -0.36751 -0.36609 -0.36364 -0.34748 -0.34526 -0.33697 -0.33363 -0.32623 -0.31439 -0.31177 -0.27710 -0.27399 -0.26325 -0.25173 -0.22885 -0.21351 -0.20432 -0.19877 -0.10159 -0.06128 -0.02731 -0.02239 0.03159 0.04222 0.06264 0.07941 0.08795 0.08872 0.09276 0.10569 0.11104 0.11462 0.11698 0.13334 0.13965 0.14167 0.14707 0.15522 0.16111 0.16633 0.17244 0.17886 0.18358 0.19402 0.19972 0.21080 0.22021 0.22419 0.24305 0.24510 0.25226 0.25784 0.27248 0.27797 0.28726 0.29457 0.29712 0.30790 0.30881 0.31921 0.32660 0.32931 0.33727 0.34185 0.34458 0.34556 0.35470 0.36725 0.37321 0.37891 0.38400 0.38715 0.39631 0.40778 0.40966 0.41416 0.42702 0.43333 0.45138 0.46685 0.47234 0.47730 0.48062 0.48681 0.50232 0.51598 0.52427 0.55563 0.56709 0.58522 0.61677 0.62181 0.66084 0.67375 0.67956 0.68188 0.69212 0.71627 0.74214 0.77873 0.78449 0.79936 0.83531 0.85472 0.86366 0.87595 0.88423 0.90635 0.92308 0.93221 0.94052 0.94823 0.95564 0.98762 1.00148 1.00933 1.02960 1.04142 1.06780 1.09435 1.10250 1.10953 1.12425 1.12495 1.15249 1.16287 1.18248 1.22443 1.24545 1.30038 1.35731 1.40211 1.42471 1.47315 1.48327 1.68117 1.70316 5.86591 5.89762 5.90074 8.79902 22.25081 22.44079 22.45195 22.49323 22.53090 22.54865 22.56958 22.58345 22.63191 22.64270 22.68511 22.74241 22.76888 31.50586 41.50706 41.56734 217.70084 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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.048425 -0.242608 -0.306490 -0.173332 -0.355814 -0.369461 -0.289904 -0.302635 0.242520 -0.333348 -0.264666 0.498468 -0.363524 -0.379351 -0.218390 -0.222760 -0.108906 0.201431 0.231524 0.226261 0.271293 0.222544 0.195313 0.203971 0.224197 0.200814 0.273777 0.227726 0.244888 0.256009 0.258880 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 O N C C C C C C C C C C C C C -0.048425 -0.242608 -0.306490 -0.173332 0.077141 0.128094 0.127953 0.125533 0.242520 -0.132534 0.009111 0.498468 -0.135798 -0.134464 0.037619 0.036119 -0.108906 0.00000 1.53093402e-01 -9.14151604e-01 -1.17930040e-01 3.28418071e+02 3.15512118e+00 1.55324093e+02 -8.83752057e+00 9.26738418e+00 8.40152133e+01 -13.1420 -4.7375 -0.0017 -0.0014 0.0006 1.2760 18.1653 29.4359 48.4487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6283 29.1379 48.3643 49.8568 80.7545 124.6206 157.2659 173.4226 192.5348 216.9920 288.3165 290.8848 342.0005 346.7095 377.9539 403.9868 409.7022 428.9322 456.7950 496.0809 516.4146 561.2825 609.2759 627.5502 651.7680 667.7411 723.0899 772.7314 797.1541 823.3695 826.6689 830.7437 863.1529 868.8799 898.8316 953.1479 956.1235 965.8260 997.8234 1008.9231 1012.1358 1032.0955 1049.0254 1069.9463 1074.3540 1105.7792 1109.9438 1177.8790 1186.7980 1191.4533 1201.2927 1217.8585 1250.4520 1273.2004 1287.1084 1298.5598 1314.4815 1331.8218 1340.0429 1350.4342 1364.8215 1373.2602 1402.7964 1413.6653 1446.5417 1449.1826 1455.5582 1458.9948 1479.9058 1538.6531 1573.1909 1598.2434 1642.7927 2950.1597 2962.9296 2977.6377 2985.2320 3081.0539 3085.9520 3091.3301 3100.5707 3105.7942 3138.1297 3141.0463 3149.3970 3170.7838 3174.7473 3.9594 4.3607 5.4069 6.0565 7.4380 2.4714 4.1944 6.1654 8.0583 3.0287 3.3129 3.5535 4.3020 4.5674 5.6634 2.0290 2.8586 5.0223 3.1519 2.7310 4.4320 3.3981 2.9171 6.9096 4.6412 4.3038 3.6392 5.4673 4.3079 1.3176 1.5611 1.6706 3.9916 1.8883 2.4307 1.3593 3.2225 1.3707 4.0291 2.2852 1.2541 2.5711 2.2427 3.4391 2.7860 2.0623 1.4492 2.8759 1.1350 1.0712 1.9396 1.4603 1.5225 1.2061 1.8966 1.3974 1.3357 1.3009 1.2246 1.3327 1.3786 3.7598 3.5160 2.5640 1.0832 1.0844 1.1199 1.1121 2.4653 8.5492 7.1935 6.1234 5.8043 1.0678 1.0678 1.0677 1.0648 1.0969 1.0956 1.0992 1.0932 1.0896 1.0900 1.0889 1.0884 1.0957 1.0964 0.0005 0.0022 0.0075 0.0089 0.0286 0.0226 0.0611 0.1092 0.1760 0.0840 0.1623 0.1772 0.2965 0.3235 0.4767 0.1951 0.2827 0.5444 0.3875 0.3960 0.6964 0.6307 0.6380 1.6033 1.1616 1.1306 1.1211 1.9235 1.6129 0.5263 0.6286 0.6793 1.7522 0.8399 1.1570 0.7276 1.7357 0.7534 2.3636 1.3705 0.7569 1.6137 1.4541 2.3196 1.8946 1.4858 1.0519 2.3508 0.9419 0.8959 1.6491 1.2761 1.4027 1.1519 1.8512 1.3883 1.3598 1.3595 1.2956 1.4319 1.5130 4.1775 4.0765 3.0190 1.3354 1.3418 1.3980 1.3948 3.1812 11.9250 10.4895 9.2158 9.2293 5.4758 5.5229 5.5774 5.5907 6.1347 6.1474 6.1890 6.1918 6.1926 6.3243 6.3300 6.3603 6.4907 6.5106 0.0114 0.4937 0.3280 0.8206 4.1194 0.6524 0.9634 0.3969 0.4828 4.4228 12.2758 4.3276 0.0865 10.2373 16.4492 5.0009 0.0943 7.5938 2.4059 25.4084 12.3796 27.9417 3.5138 0.2855 4.7132 0.8808 0.2990 17.7498 10.6103 12.4546 68.9491 7.5188 28.2398 1.3267 2.1537 2.4679 16.8108 0.2448 39.1735 11.9519 41.1069 60.2105 33.2483 30.7557 70.3133 12.3699 5.9396 22.7729 13.3955 2.3290 228.8299 4.1962 44.1808 7.8776 50.2343 24.0807 3.6543 2.8255 7.8844 1.8027 0.5430 13.6857 12.7545 198.6242 11.6723 5.7265 27.6762 7.7087 124.5848 174.7387 5.0854 32.5202 111.6688 45.5676 52.2116 39.4300 81.2435 37.8522 16.5994 39.3582 19.7550 0.2636 4.2458 10.4906 21.3767 7.2156 2.1697 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.04 -0.04 0.02 0.14 0.01 -0.01 -0.08 0.00 -0.02 -0.07 0.00 -0.03 0.03 0.01 -0.03 -0.06 -0.05 0.04 0.12 -0.04 0.04 0.03 0.01 -0.01 -0.08 0.00 0.00 -0.10 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.03 -0.22 0.03 -0.04 0.19 -0.01 0.03 -0.20 0.03 -0.04 0.21 0.01 0.00 0.01 -0.01 -0.01 0.02 0.05 -0.10 0.07 0.05 -0.10 -0.03 0.01 -0.01 -0.14 -0.05 0.02 0.21 -0.10 0.11 0.09 -0.09 0.11 0.00 -0.03 0.02 0.05 0.00 0.02 -0.19 0.02 -0.03 0.08 -0.02 0.06 -0.39 0.04 -0.07 0.34 -0.02 0.06 -0.36 0.04 -0.06 0.37 0.04 -0.05 0.12 -0.10 -0.06 0.12 0.02 0.03 0.00 0.02 0.04 -0.05 0.02 0.06 -0.17 0.03 0.02 0.14 -0.12 -0.05 -0.10 -0.10 -0.07 0.20 0.01 0.04 -0.06 0.01 0.04 -0.10 0.01 0.04 -0.12 0.01 0.03 -0.09 0.03 0.01 -0.03 0.01 0.02 -0.11 0.04 -0.01 0.03 0.01 0.00 -0.05 0.03 -0.01 0.02 0.00 0.05 -0.36 0.15 0.15 -0.15 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