Gaussian 09 GINC-KIMIK2033 CBGUSER 000182166 EM64L-G09RevD.01 26-Oct-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 223.5941999999999 0 1 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22484.inp" -scrdir="/scratch/" chk=000182166.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 000182166 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 9 14 11 14 27 14 15 16 6 7 8 17 9 10 18 19 20 21 22 23 12 13 24 12 13 25 26 28 29 30 31 32 33 1.7342 1.2209 1.4282 1.4206 1.0223 1.4297 1.4883 1.4839 1.5156 1.5341 1.535 1.1229 1.4012 1.4059 1.0955 1.0959 1.0959 1.0971 1.0947 1.0955 1.3938 1.3925 1.0924 1.4103 1.4067 1.0876 1.0971 1.1005 1.1021 1.1093 1.1045 1.1025 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 14 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 1 1 6 6 6 13 3 3 12 9 9 11 10 10 11 2 2 3 4 4 4 28 28 29 4 4 4 31 31 32 3 3 3 4 4 4 5 5 5 5 5 5 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 15 15 15 16 16 16 16 16 16 14 27 27 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 12 12 13 24 24 12 13 13 11 25 25 11 26 26 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 124.7861 115.6849 118.9417 114.3181 119.755 113.634 112.6666 109.1957 108.7655 110.945 106.6872 108.4507 121.3055 121.9254 116.7511 112.2278 110.7601 111.33 107.0144 107.8126 107.4656 111.0505 111.3054 111.6462 107.5861 107.4103 107.6403 119.9991 116.7949 123.2038 121.9524 119.3849 118.6624 116.942 123.2605 119.7898 118.5132 120.062 121.4247 119.7726 120.0033 120.223 122.8553 121.127 115.8319 113.3222 108.7147 109.8273 109.4057 107.7383 107.6834 109.7347 113.4793 109.9538 107.863 106.4267 109.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 27 27 11 11 27 27 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 1 1 6 6 6 6 24 24 3 3 13 13 3 3 12 12 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 12 13 12 13 2 4 2 4 2 3 2 3 28 29 30 28 29 30 31 32 33 31 32 33 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 -175.0571 5.9514 -3.9746 177.0338 -1.6623 173.4284 -172.4767 2.614 -15.2215 169.5959 -155.1345 29.6829 -87.3116 150.8134 33.228 55.0821 -66.7928 175.6217 178.3991 57.6601 -64.8661 38.2312 -82.5078 154.966 -152.484 29.1057 83.7641 -94.6461 -34.4145 147.1753 -67.9452 172.5194 53.008 54.8323 -64.703 175.7856 172.7706 53.2352 -66.2761 -59.5018 -179.3427 60.3445 175.7349 55.8941 -64.4188 58.8738 -60.967 178.7201 -0.4071 -179.8363 178.0819 -1.3472 179.7979 -0.007 1.319 -178.4859 -179.0647 0.7933 0.3814 -179.7606 -0.3445 -179.9619 179.4618 -0.1557 -178.3673 1.7767 0.661 -179.1949 178.2851 -2.0984 -0.679 178.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 44937 LenC2= 7904 LenP2D= 25354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.95D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00164 0.00303 0.00320 0.00464 0.00566 0.00964 0.01215 0.01369 0.01406 0.01437 0.01789 0.01987 0.02051 0.02068 0.02084 0.02103 0.02126 0.02134 0.03937 0.04901 0.05357 0.05490 0.05571 0.05605 0.05653 0.05739 0.06895 0.07085 0.07255 0.07429 0.15409 0.15621 0.15795 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16011 0.16030 0.16087 0.16123 0.16406 0.16498 0.17158 0.18552 0.20552 0.22484 0.23292 0.24013 0.24828 0.25033 0.25241 0.25337 0.26988 0.27480 0.29052 0.29220 0.31274 0.31661 0.32692 0.33196 0.33227 0.33373 0.33411 0.33542 0.33694 0.33740 0.34031 0.34142 0.34172 0.34189 0.34219 0.34302 0.34568 0.34726 0.35121 0.35715 0.37248 0.41142 0.41633 0.42066 0.43640 0.44681 0.45634 0.46052 0.48097 0.49916 0.57957 0.89385 RFO step: Lambda=-1.28738840D-08. 1 2 0.00072085 0.00000026 0.00000022 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.47928 2.40209 2.68447 2.66141 1.92809 2.64869 2.78124 2.77796 2.89166 2.92272 2.94037 2.09317 2.67444 2.68511 2.09036 2.08873 2.08810 2.08647 2.09003 2.09010 2.65272 2.66216 2.06907 2.68580 2.68304 2.07084 2.06120 2.09206 2.09195 2.07947 2.08106 2.09714 2.09710 2.22247 2.00411 2.05660 2.06299 2.15631 2.06388 1.98128 1.92314 1.87338 1.92908 1.88081 1.87156 2.14116 2.13697 2.00442 1.95113 1.91531 1.94876 1.86945 1.88818 1.88821 1.94138 1.92700 1.92888 1.88814 1.88823 1.88866 2.09512 2.02699 2.16108 2.15700 2.06614 2.06002 2.04179 2.16822 2.07317 2.08633 2.08818 2.10867 2.08436 2.11955 2.07928 2.15157 2.13688 1.99474 1.93745 1.93714 1.88495 1.90016 1.90166 1.90186 1.89946 1.96081 1.96027 1.86791 1.86703 1.90371 -3.13979 0.00537 0.00251 -3.13552 0.00265 -3.13884 -3.13966 0.00203 -0.00249 3.13900 -3.14001 0.00148 -2.07813 2.08925 0.00553 1.05961 -1.05620 -3.13992 -3.13526 1.08259 -1.07135 0.01041 -2.05492 2.07432 -2.65787 0.52411 1.45107 -1.65014 -0.58140 2.60058 -1.19030 3.02130 0.92777 0.98073 -1.09084 3.09881 3.02067 0.94909 -1.14444 -0.99681 -3.09323 1.10098 3.08244 0.98602 -1.10296 1.03679 -1.05963 3.13458 0.03613 -3.10680 3.14016 -0.00277 3.10489 -0.04228 0.00075 3.13677 -3.13976 0.00398 0.00312 -3.13633 0.00085 3.14005 -3.13518 0.00401 -3.13952 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-0.00002 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00010 0.00012 -0.00001 -0.00048 -0.00053 -0.00001 -0.00006 -0.00038 -0.00046 -0.00086 -0.00095 -0.00026 -0.00018 -0.00025 -0.00017 0.00039 0.00044 0.00042 0.00038 0.00043 0.00041 0.00042 0.00053 0.00053 0.00043 0.00054 0.00054 0.00017 0.00015 0.00022 0.00020 0.00018 0.00016 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00017 -0.00001 -0.00016 -0.00009 -0.00012 -0.00005 -0.00008 0.00011 0.00025 0.00006 0.00021 0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00009 -0.00008 -0.00002 -0.00001 0.00011 0.00012 0.00003 0.00003 -0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00009 -0.00003 0.00004 0.00001 0.00006 0.00002 0.00003 -0.00007 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00005 0.00003 -0.00008 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00002 -0.00008 0.00012 -0.00001 -0.00082 -0.00095 -0.00014 -0.00027 -0.00013 -0.00023 -0.00083 -0.00093 -0.00030 -0.00020 -0.00039 -0.00029 0.00029 0.00033 0.00031 0.00038 0.00042 0.00040 0.00012 0.00023 0.00024 0.00002 0.00013 0.00014 0.00022 0.00025 0.00031 0.00034 0.00027 0.00030 0.00019 0.00017 0.00016 0.00009 0.00007 0.00005 0.00016 0.00013 0.00012 -0.00012 -0.00012 -0.00012 0.00002 0.00002 0.00002 -0.00007 -0.00007 -0.00007 0.00000 0.00008 -0.00002 0.00005 -0.00005 -0.00009 -0.00003 -0.00006 0.00007 0.00009 0.00000 0.00002 -0.00004 -0.00020 0.00000 -0.00016 -0.00019 -0.00021 -0.00007 -0.00009 0.00022 0.00037 0.00009 0.00024 3.47924 2.40213 2.68443 2.66137 1.92809 2.64872 2.78126 2.77795 2.89164 2.92273 2.94037 2.09316 2.67449 2.68506 2.09037 2.08873 2.08810 2.08648 2.09003 2.09010 2.65271 2.66217 2.06909 2.68579 2.68305 2.07086 2.06120 2.09208 2.09195 2.07945 2.08106 2.09717 2.09705 2.22249 2.00417 2.05653 2.06301 2.15637 2.06380 1.98119 1.92311 1.87342 1.92908 1.88087 1.87158 2.14119 2.13690 2.00446 1.95110 1.91531 1.94874 1.86948 1.88818 1.88824 1.94137 1.92698 1.92890 1.88815 1.88823 1.88867 2.09516 2.02702 2.16100 2.15702 2.06612 2.06003 2.04182 2.16819 2.07317 2.08639 2.08816 2.10863 2.08433 2.11954 2.07932 2.15160 2.13685 1.99474 1.93749 1.93710 1.88495 1.90013 1.90165 1.90190 1.89942 1.96082 1.96025 1.86784 1.86716 1.90370 -3.14062 0.00442 0.00236 -3.13579 0.00253 -3.13907 -3.14049 0.00109 -0.00279 3.13881 -3.14040 0.00119 -2.07784 2.08958 0.00583 1.05999 -1.05578 -3.13953 -3.13514 1.08282 -1.07111 0.01043 -2.05479 2.07446 -2.65765 0.52436 1.45138 -1.64980 -0.58112 2.60088 -1.19011 3.02148 0.92793 0.98083 -1.09077 3.09887 3.02083 0.94923 -1.14432 -0.99693 -3.09335 1.10086 3.08246 0.98604 -1.10294 1.03672 -1.05970 3.13451 0.03613 -3.10672 3.14014 -0.00272 3.10483 -0.04237 0.00072 3.13670 -3.13970 0.00406 0.00311 -3.13631 0.00081 3.13985 -3.13518 0.00385 -3.13971 -0.00031 -0.00136 3.13804 3.13760 -0.00150 -0.00050 -3.13959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003229 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.463330e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 15 15 15 16 16 16 9 14 11 14 27 14 15 16 6 7 8 17 9 10 18 19 20 21 22 23 12 13 24 12 13 25 26 28 29 30 31 32 33 1.8412 1.2711 1.4206 1.4084 1.0203 1.4016 1.4718 1.47 1.5302 1.5466 1.556 1.1077 1.4153 1.4209 1.1062 1.1053 1.105 1.1041 1.106 1.106 1.4038 1.4088 1.0949 1.4213 1.4198 1.0958 1.0907 1.1071 1.107 1.1004 1.1013 1.1098 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 14 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 1 1 6 6 6 13 3 3 12 9 9 11 10 10 11 2 2 3 4 4 4 28 28 29 4 4 4 31 31 32 3 3 3 4 4 4 5 5 5 5 5 5 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 15 15 15 16 16 16 16 16 16 14 27 27 15 16 16 7 8 17 8 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 6 12 12 13 24 24 12 13 13 11 25 25 11 26 26 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 127.338 114.8273 117.8347 118.2003 123.5475 118.2518 113.519 110.1879 107.3368 110.528 107.7623 107.2324 122.6792 122.4391 114.845 111.7912 109.7393 111.6559 107.1114 108.1849 108.1864 111.233 110.4089 110.5169 108.1822 108.1876 108.2124 120.0413 116.1381 123.8206 123.5872 118.3813 118.0307 116.9858 124.2299 118.784 119.5382 119.6436 120.8181 119.4248 121.4411 119.134 123.2757 122.4343 114.29 111.008 110.9902 107.9994 108.8709 108.9572 108.9687 108.8308 112.346 112.3151 107.0235 106.9732 109.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 27 27 11 11 27 27 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 1 1 6 6 6 6 24 24 3 3 13 13 3 3 12 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 12 13 12 13 2 4 2 4 2 3 2 3 28 29 30 28 29 30 31 32 33 31 32 33 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 -179.8969 0.3075 0.1436 -179.652 0.1521 -179.8421 -179.8895 0.1163 -0.1427 179.8516 -179.9092 0.085 -119.0681 119.705 0.3167 60.711 -60.5159 -179.9042 -179.6373 62.028 -61.3839 0.5963 -117.7384 118.8497 -152.2847 30.0292 83.1401 -94.546 -33.3116 149.0023 -68.1994 173.1079 53.1574 56.192 -62.5007 177.5488 173.0716 54.3789 -65.5715 -57.1132 -177.2291 63.0816 176.6106 56.4947 -63.1947 59.4037 -60.7122 179.5984 2.07 -178.0066 179.918 -0.1585 177.8968 -2.4227 0.043 179.7234 -179.8952 0.2278 0.1785 -179.6984 0.049 179.9114 -179.6325 0.2299 -179.8814 -0.0059 -0.0742 179.8013 179.7588 -0.1068 -0.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874385 0.000000 5.083268 2.321769 0.000000 7.458516 2.310687 2.414956 0.000000 3.062790 6.624425 5.776858 8.079057 0.000000 2.720424 5.214698 4.261667 6.570527 1.515593 0.000000 4.499110 6.964206 6.543292 8.698753 1.534073 2.538187 0.000000 3.503474 7.258733 6.447852 8.686238 1.535002 2.486585 2.528471 0.000000 1.734211 5.232943 3.694762 6.103232 2.543077 1.401189 3.805191 3.272797 0.000000 4.002110 4.119996 3.751627 5.813935 2.554819 1.405890 2.932552 3.382877 2.390238 0.000000 3.985438 2.901654 1.428151 3.768365 4.350654 2.835120 5.149124 5.061988 2.410020 2.421338 0.000000 2.670094 4.293417 2.419434 4.815786 3.843351 2.458644 4.954890 4.516335 1.393789 2.798833 1.410287 0.000000 4.507998 2.785295 2.494364 4.429120 3.841734 2.446944 4.299092 4.590136 2.774519 1.392468 1.406653 2.436955 0.000000 6.428430 1.220913 1.420589 1.429686 6.731836 5.237893 7.290875 7.379227 4.929178 4.402867 2.524406 3.761003 3.012562 0.000000 8.820041 2.710145 3.737566 1.488279 9.143740 7.665763 9.589193 9.770415 7.371056 6.727364 4.972567 6.153156 5.343296 2.451819 0.000000 7.493128 3.608303 2.861707 1.483912 8.598044 7.088971 9.336907 9.279561 6.374201 6.564182 4.276891 5.001728 5.240690 2.520276 2.487507 0.000000 2.627766 7.325621 6.211730 8.587963 1.122866 2.157030 2.145569 2.169805 2.692377 3.398835 4.827275 4.059851 4.560247 7.296643 9.728298 8.935723 0.000000 5.203105 6.668284 6.580098 8.579998 2.196580 2.886692 1.095490 2.764939 4.272508 2.830389 5.229586 5.279327 4.165782 7.153519 9.359097 9.376181 3.083243 0.000000 5.021024 8.058796 7.598874 9.783836 2.178598 3.482963 1.095930 2.820792 4.640415 4.016102 6.193951 5.884419 5.388909 8.380069 10.684683 10.392518 2.434634 1.761752 0.000000 4.731653 6.741292 6.361264 8.460656 2.185765 2.759366 1.095949 3.489115 3.928276 2.973739 5.037994 4.936905 4.193202 7.066742 9.299098 9.041917 2.530054 1.770802 1.767239 0.000000 2.927520 7.377554 6.294493 8.553583 2.183925 2.738915 3.487733 1.097063 3.043490 3.798522 4.982999 4.225320 4.800600 7.337826 9.738406 9.039994 2.504788 3.800761 3.799276 4.339954 0.000000 4.206295 8.298600 7.525171 9.771721 2.185339 3.452303 2.758661 1.094707 4.242760 4.340658 6.128563 5.543737 5.613638 8.453525 10.840938 10.358218 2.521072 3.043760 2.607730 3.791819 1.768515 0.000000 4.265277 6.860588 6.345284 8.427816 2.190166 2.753950 2.831460 1.095466 3.684668 3.214993 5.010557 4.730638 4.358946 7.112042 9.416256 9.174891 3.099098 2.627009 3.256952 3.812663 1.767137 1.767838 0.000000 4.880041 4.531115 4.632558 6.484037 2.763671 2.162608 2.592304 3.500097 3.386846 1.092361 3.404081 3.891047 2.142752 5.056225 7.225462 7.366432 3.741139 2.137802 3.645365 2.672868 4.169408 4.304586 3.146033 0.000000 2.787270 4.839677 2.647222 4.851167 4.698117 3.433632 5.904322 5.284534 2.155055 3.886210 2.184309 1.087605 3.432105 4.064699 6.286703 4.739468 4.739973 6.302542 6.773289 5.878474 4.818750 6.273337 5.579776 4.978446 0.000000 5.604941 2.068065 2.753469 4.119342 4.715396 3.435405 4.925060 5.414835 3.871540 2.161117 2.176219 3.433653 1.097100 2.712239 4.763189 5.159371 5.510590 4.601020 6.015378 4.759711 5.714482 6.402470 5.028211 2.465038 4.346226 0.000000 5.034182 3.211853 1.022312 2.568851 6.253793 4.766968 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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 N 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 H 1S 2S 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 32 H 1S 2S 33 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 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 N 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97439 1.00959 1.08569 0.92486 1.79649 1.79129 1.80135 0.22738 0.22783 0.22764 0.84846 0.78223 0.90337 0.80628 0.70424 0.94543 1.13240 0.85929 0.96646 0.83945 1.30021 1.05978 1.06715 0.43614 0.21754 0.38918 1.15910 0.83118 0.81608 0.76170 0.95387 0.99178 1.17783 0.15517 0.18290 0.47415 1.15931 0.83099 0.82592 0.72873 0.92073 0.91853 1.19906 0.09481 0.05675 0.44607 1.17429 0.81412 0.72096 0.58794 0.85954 0.90557 0.86807 0.07535 0.14348 0.04633 1.17434 0.81388 0.75333 0.35295 0.91959 0.89201 0.79514 -0.13579 -0.38091 0.15744 1.17423 0.81429 0.72604 0.69607 0.92288 0.89452 0.90323 0.23918 0.16834 0.19166 1.17424 0.81429 0.72765 0.67614 0.91759 0.92619 0.87360 0.21082 0.23501 0.13985 1.17436 0.81378 0.74265 0.71041 0.89566 0.85206 0.85158 0.10893 0.00093 0.24867 1.17435 0.81393 0.74989 0.56710 0.93008 0.92882 0.77185 0.02673 0.17074 0.24377 1.17438 0.81405 0.76543 0.31183 0.80998 0.94866 0.81900 -0.10000 -0.21681 0.17251 1.17426 0.81402 0.74199 0.53854 0.90720 0.92147 0.82916 0.14304 0.18344 0.25049 1.17430 0.81401 0.74695 0.56409 0.94554 0.91996 0.78166 0.06362 0.13932 0.22841 1.17444 0.81435 0.79130 0.14447 0.85720 0.86267 0.79054 0.05154 0.06421 0.14838 1.17426 0.81437 0.73282 0.69948 0.84856 0.89775 0.93600 0.14661 0.18335 0.19963 1.17426 0.81440 0.73348 0.70365 0.94830 0.79187 0.94603 0.22410 0.08997 0.21705 0.50786 0.27165 0.51638 0.27790 0.51483 0.26200 0.51423 0.25582 0.51375 0.25159 0.51570 0.26810 0.51406 0.26637 0.51750 0.24596 0.51619 0.23637 0.50166 0.18764 0.49746 0.20256 0.51396 0.26319 0.51359 0.25853 0.50179 0.21816 0.51001 0.25053 0.51240 0.24732 0.51665 0.26636 -2.7986 2.1759 -0.2912 3.5569 -83.1808 -102.4810 -106.3947 -14.6325 -0.4417 1.0895 14.1714 -5.1288 -9.0425 -14.6325 -0.4417 1.0895 -157.8817 -37.8087 -27.0451 -32.1773 -0.4021 -20.5393 -21.0453 -13.3066 -5.1234 -1.4421 -5866.6136 -1169.8485 -333.8931 -147.2564 -50.3585 -100.0974 -111.8151 -46.2763 -122.6417 -1286.6943 -1179.3038 -255.4637 -42.0394 -29.9784 -16.3801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.068521 0.000000 5.174617 2.358754 0.000000 7.473951 2.343386 2.360522 0.000000 3.178363 6.786346 5.840794 8.126859 0.000000 2.828737 5.362256 4.311317 6.601853 1.530200 0.000000 4.616072 7.149903 6.641139 8.790899 1.546638 2.573412 0.000000 3.641759 7.453270 6.512371 8.762745 1.555976 2.530989 2.549690 0.000000 1.841155 5.340185 3.713799 6.074066 2.585160 1.415255 3.859830 3.339538 0.000000 4.113545 4.247414 3.773740 5.848099 2.587090 1.420900 2.995007 3.442900 2.389928 0.000000 4.104759 2.968133 1.420560 3.727772 4.422539 2.892809 5.245962 5.145125 2.440844 2.442477 0.000000 2.763613 4.369582 2.422868 4.758822 3.893396 2.486972 5.022961 4.583347 1.403759 2.796308 1.421263 0.000000 4.636769 2.888136 2.510560 4.454287 3.898815 2.493641 4.382504 4.664163 2.797064 1.408753 1.419802 2.445222 0.000000 6.534388 1.271133 1.408359 1.401628 6.834326 5.324812 7.432385 7.497741 4.967549 4.477672 2.535414 3.770776 3.073893 0.000000 8.885217 2.787903 3.718023 1.471767 9.287368 7.785529 9.809397 9.915964 7.403875 6.866323 4.990474 6.140809 5.459053 2.465828 0.000000 7.356386 3.696790 2.793957 1.470031 8.572931 7.052032 9.420698 9.180599 6.248112 6.562935 4.194402 4.849674 5.252835 2.530388 2.524937 0.000000 2.687769 7.458687 6.259692 8.594236 1.107657 2.139757 2.159686 2.160816 2.705434 3.406897 4.879710 4.088762 4.598136 7.370443 9.831346 8.892256 0.000000 5.337188 6.854555 6.666390 8.688125 2.210411 2.923587 1.106169 2.788780 4.325618 2.892935 5.315998 5.340821 4.240286 7.296223 9.595948 9.454822 3.096240 0.000000 5.116546 8.253746 7.699222 9.878727 2.183700 3.514704 1.105310 2.807984 4.692370 4.082448 6.293117 5.951881 5.477402 8.526500 10.911851 10.471394 2.452480 1.778990 0.000000 4.842223 6.937029 6.494500 8.571290 2.207807 2.806196 1.104976 3.523985 3.991558 3.051149 5.160174 5.022801 4.300577 7.233521 9.556850 9.219812 2.554627 1.790949 1.790270 0.000000 3.069505 7.545477 6.330842 8.593707 2.210091 2.772459 3.517701 1.104115 3.104276 3.836570 5.043851 4.279814 4.851904 7.422211 9.821952 8.856720 2.507317 3.826686 3.801992 4.384667 0.000000 4.313735 8.507550 7.597870 9.857752 2.201023 3.494371 2.772206 1.105995 4.304173 4.411707 6.218258 5.610497 5.698917 8.583759 11.005291 10.269950 2.504547 3.076622 2.575821 3.808520 1.790079 0.000000 4.439087 7.074083 6.423171 8.545401 2.202432 2.810324 2.828041 1.106032 3.769813 3.281801 5.106532 4.817007 4.439214 7.253725 9.596071 9.093955 3.089483 2.616529 3.218195 3.830059 1.790171 1.791975 0.000000 4.992208 4.661648 4.656659 6.542251 2.781976 2.167207 2.637097 3.559097 3.388627 1.094904 3.423794 3.891078 2.152472 5.142663 7.406981 7.403875 3.740193 2.193251 3.702845 2.720269 4.209263 4.381213 3.206122 0.000000 2.844459 4.901722 2.647283 4.762570 4.751373 3.464261 5.974975 5.354675 2.166356 3.891817 2.194696 1.095840 3.447549 4.054112 6.218068 4.516650 4.771754 6.369062 6.841756 5.965121 4.878730 6.340518 5.674805 4.986665 0.000000 5.727288 2.169182 2.758846 4.172738 4.772319 3.479725 5.014287 5.490555 3.887803 2.185711 2.171054 3.431785 1.090741 2.781776 4.926006 5.229226 5.548358 4.685545 6.113594 4.873155 5.763492 6.494624 5.109694 2.492513 4.349810 0.000000 5.082705 3.244812 1.020300 2.489776 6.294604 4.792482 7.241330 6.929809 3.917047 4.510185 2.067888 2.517035 3.379256 2.089587 3.958352 2.332796 6.575425 7.374788 8.257530 7.106525 6.607364 8.003541 6.948819 5.476995 2.292506 3.756908 0.000000 9.448992 3.543309 4.358513 2.135404 9.944780 8.440616 10.422978 10.688103 8.019793 7.548759 5.646829 6.740331 6.153630 3.200062 1.107073 2.830561 10.421563 10.266953 11.522759 10.071269 10.611030 11.767417 10.430885 8.093099 6.751610 5.636283 4.498097 0.000000 9.453305 3.548422 4.362216 2.135136 9.947341 8.450498 10.542499 10.440713 8.026277 7.560136 5.652785 6.744888 6.163553 3.203686 1.107011 2.828857 10.518351 10.289250 11.638963 10.374982 10.278290 11.539542 10.070261 8.107669 6.753943 5.648073 4.499675 1.801070 0.000000 9.008553 2.259757 3.880344 2.092344 9.025917 7.573614 9.401089 9.658828 7.393380 6.504310 4.953753 6.246120 5.130038 2.481343 1.100409 3.430849 9.658544 9.089466 10.505433 9.143351 9.675900 10.727286 9.255437 6.900379 6.509974 4.414507 4.374402 1.796671 1.796749 0.000000 8.412017 4.445433 3.873251 2.102096 9.672235 8.149947 10.502767 10.266888 7.345378 7.627364 5.283590 5.945050 6.292751 3.412688 2.534945 1.101250 9.991274 10.515419 11.559231 10.284051 9.930384 11.358886 10.157536 8.436236 5.567618 6.181604 3.428411 2.582942 2.572622 3.605466 0.000000 6.957258 4.093937 2.833719 2.152451 8.360681 6.862993 9.210831 9.103132 5.971333 6.500132 4.117111 4.589865 5.269580 2.898927 3.267101 1.109757 8.560129 9.362521 10.236235 8.923619 8.784494 10.163914 9.139827 7.392366 4.155249 5.376502 2.210612 3.319397 3.778868 4.098679 1.777611 0.000000 6.943875 4.091333 2.823635 2.152057 8.345127 6.856774 9.328702 8.791476 5.960903 6.496572 4.107946 4.577431 5.265548 2.894345 3.273711 1.109736 8.659225 9.370090 10.349393 9.249261 8.358923 9.879355 8.706390 7.392497 4.139785 5.375878 2.195799 3.787011 3.330382 4.102189 1.777016 1.807763 0.000000 0.9804942 0.1992791 0.1709255 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 44937 LenC2= 7882 LenP2D= 25219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.35D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.91946534516 -1110.86682377839 0.052641566771 -1111.18717397474 -0.320350196346 -1111.16627019597 0.020903778763 -1111.28511995294 -0.118849756968 -1111.32227034935 -0.037150396407 -1111.32310144802 -0.000831098670 -1111.32332171018 -0.000220262161 -1111.32332928431 -0.000007574134 -1111.32348855940 -0.000159275082 -1111.32348824393 0.000000315469 -1111.32348882512 -0.000000581193 -1111.32348889172 -0.000000066603 -1111.32348891708 -0.000000025357 -1111.32348891867 -0.000000001594 -1111.32348891883 -0.000000000160 -1111.32348891881 0.000000000025 -1111.32348892 17 1.107341502757e+03 -4.976468243876e+03 1.574376639592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10106332e+00 8.56048330e-01 -1.14558602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026984134 0.036332452 0.008901842 0.010521890 -0.061839995 -0.014156649 -0.006199643 -0.004583285 0.001297761 0.000233875 0.003374098 -0.018080865 0.006184160 0.004642998 -0.007319264 0.008472452 -0.002607809 -0.004210110 0.001263433 -0.000624368 -0.002696183 0.003807980 0.003341369 0.005648445 -0.018376519 -0.017865751 -0.004243751 0.004255434 -0.002505416 -0.000443604 -0.016138942 0.007190767 -0.000047706 -0.004217506 -0.004128622 -0.000705698 -0.009675575 -0.015836296 -0.003173577 -0.011615850 0.058007347 0.021134649 0.002709916 -0.007683686 0.012965756 0.000492745 -0.001170117 0.010148500 -0.004555094 -0.006427267 0.004739771 -0.001632819 -0.005982838 0.002540712 0.006300622 0.000326891 0.000526107 -0.002796500 0.000927616 -0.005504835 -0.000701372 0.003619310 0.003423513 0.007596077 -0.000815147 -0.000882026 -0.003743471 -0.006034724 0.000825664 0.000298265 -0.000548013 -0.001097278 -0.002173211 0.004635383 0.001076194 0.002229063 0.005587706 0.001252738 -0.000504890 -0.001913394 -0.001684403 -0.000241145 0.002590311 -0.005467638 -0.001782208 0.001688942 -0.000185954 0.000788685 0.006802533 -0.000893530 0.001368877 -0.001871256 0.000840140 0.001407269 0.000303509 -0.004720407 -0.000560133 0.003066753 0.000191684 0.061839995 0.011535583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.33881211994 -1111.33881954590 -0.000007425962 -1111.33881952648 0.000000019421 -1111.33881955294 -0.000000026459 -1111.33881955450 -0.000000001566 -1111.33881955488 -0.000000000379 -1111.33881955489 -0.000000000005 -1111.33881955489 -0.000000000005 -1111.33881955 8 1.106742608444e+03 -4.947438814079e+03 1.560210575516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -100.697363 -18.727376 -14.041921 -14.036695 -10.027724 -9.960872 -9.959031 -9.951610 -9.926836 -9.915303 -9.915089 -9.906557 -9.904751 -9.896348 -9.881063 -9.877974 -9.176406 -7.001882 -6.988595 -6.988275 -0.959872 -0.869693 -0.853174 -0.801473 -0.750401 -0.724701 -0.676956 -0.671031 -0.662239 -0.632306 -0.610211 -0.569635 -0.564455 -0.516137 -0.509490 -0.499290 -0.471238 -0.435640 -0.434730 -0.422582 -0.417010 -0.397264 -0.384142 -0.378382 -0.377767 -0.373589 -0.372046 -0.361338 -0.359343 -0.353389 -0.337868 -0.334581 -0.327892 -0.314178 -0.297644 -0.295406 -0.291688 -0.281130 -0.262230 -0.256321 -0.217933 -0.211306 -0.206121 -0.187613 -0.040668 -0.035858 -0.014156 0.016843 0.038540 0.066194 0.086814 0.091399 0.093360 0.099596 0.116399 0.121380 0.125242 0.125776 0.132458 0.138200 0.148524 0.153326 0.157875 0.171377 0.173140 0.180297 0.185438 0.186148 0.187773 0.197709 0.199741 0.207943 0.212530 0.229833 0.231112 0.244217 0.260316 0.263403 0.272185 0.272699 0.276884 0.286012 0.286980 0.294023 0.312533 0.319668 0.324852 0.328583 0.331625 0.338252 0.345735 0.357604 0.367301 0.374246 0.378541 0.382755 0.389219 0.401399 0.416960 0.422632 0.426162 0.447087 0.448277 0.456109 0.467767 0.476541 0.493792 0.495313 0.506721 0.524695 0.538791 0.549183 0.585774 0.598541 0.610618 0.636190 0.638183 0.654833 0.662329 0.688027 0.706425 0.710743 0.719886 0.755122 0.797256 0.809874 0.820206 0.846700 0.862998 0.888284 0.892715 0.919920 0.932174 0.942954 0.950371 0.978717 1.006458 1.011560 1.015755 1.036549 1.049914 1.067672 1.072116 1.084858 1.088024 1.108606 1.120689 1.131454 1.140480 1.147460 1.161898 1.187678 1.206520 1.264414 1.288165 1.327446 1.344002 1.385800 1.408593 1.452005 1.488405 1.718880 5.891987 5.921403 5.941318 8.854957 22.299332 22.397702 22.516146 22.545007 22.557178 22.572223 22.593927 22.635226 22.665362 22.691598 22.730720 22.796577 31.482896 31.522651 41.562480 217.761632 137.016866 29.117765 22.044832 22.047379 15.960136 15.955503 15.957046 15.957862 15.957762 15.953361 15.954856 15.958997 15.954185 15.953814 15.956967 15.957138 21.398118 20.479491 20.497273 20.497206 2.284973 2.220540 1.906994 1.948747 2.293404 1.458705 1.543191 1.569895 1.943649 1.663024 1.345877 1.582631 1.516916 1.534277 1.513389 1.490382 1.543646 1.037539 1.284063 1.351819 1.394418 1.310402 1.071366 1.386847 1.324038 1.262401 1.192339 1.609599 1.375701 1.219190 1.466473 1.476153 1.139595 1.440364 1.425181 1.323429 1.609470 1.421312 2.224069 1.613663 1.548328 2.398980 1.954587 1.573184 1.485369 1.691163 2.653784 2.202716 1.298347 1.540690 1.306227 1.164742 1.224675 1.588467 1.393977 1.291972 1.157970 1.325179 0.986746 1.223677 1.123954 0.943492 1.635468 1.467966 1.403873 1.445290 0.825380 0.898024 1.138671 1.295061 1.693297 1.362554 1.204027 1.693015 1.337579 1.197109 1.627291 1.609738 1.927279 1.611980 1.437170 1.415566 1.376021 1.492549 1.495362 1.568923 1.775960 1.473668 1.704342 1.833735 1.157898 1.897625 2.342031 1.517349 2.188890 1.750220 2.147740 1.840498 2.424324 1.949274 1.778312 1.517222 2.074551 2.647240 2.477528 1.933840 2.105844 2.437683 2.313958 2.367981 2.443247 1.979249 2.496393 2.141590 2.553403 3.056312 2.258171 2.315564 2.256736 2.536525 2.973987 2.777346 2.684742 2.357156 2.655858 2.690508 2.693615 2.836240 2.880013 2.992274 3.029759 2.972395 2.799706 2.946039 2.901469 2.934222 2.911627 2.503822 2.735010 2.899331 2.766450 2.886495 2.751263 2.681266 2.560102 2.816645 2.701846 2.682726 2.877278 2.958705 2.741375 2.837222 2.893566 2.849011 2.873430 2.915604 2.871734 3.171772 3.590315 3.240174 3.932732 5.009381 16.517919 16.580039 16.512104 34.880770 57.408089 57.394855 57.392687 57.410965 57.394689 57.406040 57.403937 57.396769 57.396541 57.383647 57.399546 57.384598 80.071407 80.072141 105.845499 561.971350 1.106742608444D+03 PT3029.300S 2017-10-26T14:10:08.000+02:00 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 32 33 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.024376 -0.267599 -0.503741 -0.180889 -0.195646 0.658019 -0.730447 -0.695395 -0.399016 -0.377250 0.500958 -0.503621 -0.377852 0.300883 -0.632841 -0.643108 0.220485 0.205728 0.223172 0.229946 0.234659 0.216197 0.219567 0.236533 0.247446 0.310703 0.299976 0.222857 0.227879 0.280046 0.239464 0.240276 0.216987 0.00000 -9.96087 -9.95903 -9.95161 -9.92684 -9.91530 -9.91509 -9.90656 -9.90475 -9.89635 -9.88106 -9.87797 -9.17641 -7.00188 -6.98859 -6.98828 -0.95987 -0.86969 -0.85317 -0.80147 -0.75040 -0.72470 -0.67696 -0.67103 -0.66224 -0.63231 -0.61021 -0.56964 -0.56445 -0.51614 -0.50949 -0.49929 -0.47124 -0.43564 -0.43473 -0.42258 -0.41701 -0.39726 -0.38414 -0.37838 -0.37777 -0.37359 -0.37205 -0.36134 -0.35934 -0.35339 -0.33787 -0.33458 -0.32789 -0.31418 -0.29764 -0.29541 -0.29169 -0.28113 -0.26223 -0.25632 -0.21793 -0.21131 -0.20612 -0.18761 -0.04067 -0.03586 -0.01416 0.01684 0.03854 0.06619 0.08681 0.09140 0.09336 0.09960 0.11640 0.12138 0.12524 0.12578 0.13246 0.13820 0.14852 0.15333 0.15788 0.17138 0.17314 0.18030 0.18544 0.18615 0.18777 0.19771 0.19974 0.20794 0.21253 0.22983 0.23111 0.24422 0.26032 0.26340 0.27218 0.27270 0.27688 0.28601 0.28698 0.29402 0.31253 0.31967 0.32485 0.32858 0.33163 0.33825 0.34574 0.35760 0.36730 0.37425 0.37854 0.38275 0.38922 0.40140 0.41696 0.42263 0.42616 0.44709 0.44828 0.45611 0.46777 0.47654 0.49379 0.49531 0.50672 0.52470 0.53879 0.54918 0.58577 0.59854 0.61062 0.63619 0.63818 0.65483 0.66233 0.68803 0.70643 0.71074 0.71989 0.75512 0.79726 0.80987 0.82021 0.84670 0.86300 0.88828 0.89271 0.91992 0.93217 0.94295 0.95037 0.97872 1.00646 1.01156 1.01575 1.03655 1.04991 1.06767 1.07212 1.08486 1.08802 1.10861 1.12069 1.13145 1.14048 1.14746 1.16190 1.18768 1.20652 1.26441 1.28817 1.32745 1.34400 1.38580 1.40859 1.45201 1.48840 1.71888 5.89199 5.92140 5.94132 8.85496 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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 H 1S 2S 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 32 H 1S 2S 33 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 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 N 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97466 1.01006 1.08605 0.93048 1.79676 1.78898 1.80188 0.22781 0.22851 0.22796 0.84624 0.74641 0.90577 0.85286 0.71391 0.97599 1.13249 0.85924 0.96830 0.86182 1.29200 1.01657 1.08132 0.45380 0.23774 0.41179 1.15907 0.83119 0.81589 0.75539 0.95986 0.98780 1.18701 0.14244 0.17810 0.48960 1.15912 0.83122 0.81281 0.68120 0.94066 0.93902 1.21108 0.08870 0.06041 0.44029 1.17431 0.81412 0.72167 0.59596 0.84828 0.90876 0.86401 0.08080 0.14189 0.05105 1.17438 0.81391 0.75341 0.38767 0.91487 0.88462 0.78663 -0.13631 -0.38263 0.18288 1.17426 0.81432 0.72469 0.70257 0.91533 0.88558 0.90238 0.23166 0.16374 0.19974 1.17428 0.81431 0.72659 0.68721 0.91059 0.92326 0.86183 0.20807 0.23684 0.13743 1.17451 0.81379 0.74060 0.74778 0.88023 0.80657 0.83954 0.09312 -0.02193 0.25410 1.17438 0.81396 0.74979 0.57973 0.92189 0.92708 0.76489 0.02546 0.16291 0.25194 1.17439 0.81409 0.76505 0.31725 0.81019 0.94788 0.81122 -0.10152 -0.22091 0.18314 1.17429 0.81404 0.74207 0.55005 0.90111 0.92042 0.82351 0.13006 0.17265 0.25875 1.17433 0.81403 0.74823 0.56599 0.93479 0.92177 0.77514 0.07262 0.14039 0.23258 1.17447 0.81444 0.78964 0.12656 0.84542 0.85760 0.79422 0.07769 0.05959 0.15745 1.17425 0.81440 0.73233 0.70412 0.83303 0.91137 0.94321 0.12437 0.19146 0.20265 1.17424 0.81443 0.73128 0.71533 0.95821 0.79140 0.94254 0.25003 0.08782 0.20544 0.51327 0.26032 0.51188 0.28477 0.51088 0.27031 0.51048 0.26183 0.51070 0.25529 0.51124 0.27732 0.51006 0.27694 0.51604 0.25010 0.51235 0.24595 0.50419 0.18404 0.49974 0.17527 0.51184 0.26314 0.51186 0.26324 0.50269 0.20743 0.51079 0.23945 0.51018 0.25265 0.51028 0.25343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.082182 -0.315080 -0.506360 -0.164523 -0.200860 0.620553 -0.714268 -0.680412 -0.328302 -0.372022 0.499208 -0.486944 -0.379887 0.302929 -0.631193 -0.670717 0.226407 0.203356 0.218805 0.227690 0.234010 0.211443 0.213000 0.233866 0.241696 0.311768 0.324992 0.225020 0.224901 0.289886 0.249756 0.237170 0.236294 0.00000 -1.29842829e+00 9.33948707e-01 1.98876536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3003 2.3739 0.5055 4.0967 -80.5315 -104.6704 -106.6687 -17.8751 -3.4622 0.4749 16.7587 -7.3802 -9.3785 -17.8751 -3.4622 0.4749 -165.7042 -37.5403 -1.6981 -29.8921 4.6484 1.3214 -21.8207 -12.9541 1.2161 -0.4996 -5867.7422 -1260.4257 -309.2237 -195.3490 -84.5258 -133.0363 -103.4848 -53.2350 -106.3383 -1333.8729 -1184.0295 -267.2751 -33.1175 -24.3000 -23.0041 0 -1111.3388196 4.13E-9 1.213E-5 12.4596944,-5.4869915,-6.9727029,-13.2896917,-2.5740784,0.3530489 C01 [X(C12H17Cl1N2O1)] -1.2984283 0.9339487 0.1988765 @ -0.000005966 -0.000002456 0.000000572 0.000002679 -0.000043037 -0.000006659 0.000011160 -0.000029369 0.000018219 0.000013087 0.000001580 0.000006447 0.000005384 0.000009392 -0.000006636 -0.000009792 -0.000033440 -0.000007695 -0.000003497 -0.000004029 -0.000010547 -0.000001139 -0.000002166 0.000002530 -0.000005250 0.000034280 0.000001631 0.000017824 0.000019225 0.000006116 -0.000011126 0.000021400 -0.000001153 0.000015288 -0.000020618 -0.000005007 -0.000007937 -0.000008155 0.000006429 0.000021698 0.000062961 -0.000004460 -0.000011401 -0.000013192 0.000002902 -0.000012214 -0.000000252 0.000024885 -0.000001212 0.000001709 0.000001732 -0.000005094 0.000000714 -0.000001605 -0.000001176 0.000004531 -0.000001487 -0.000001778 0.000004127 0.000001236 -0.000000728 0.000000205 -0.000003683 0.000000005 -0.000000043 -0.000005685 0.000001340 0.000000186 -0.000001315 0.000006536 -0.000003866 -0.000003988 -0.000004191 0.000003101 -0.000000705 0.000001796 -0.000000208 -0.000006470 -0.000010392 -0.000000672 -0.000001794 -0.000003610 -0.000000620 0.000001347 -0.000000669 0.000000556 0.000002916 -0.000001503 0.000006227 0.000001920 -0.000000888 -0.000005491 -0.000002554 0.000001066 0.000002706 -0.000000524 0.000001700 -0.000005287 -0.000006916 223.5941999999999 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000182166 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23303.inp" -scrdir="/scratch/" chk=000182166-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 000182166 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000044 0.039828 0.016221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.014391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.1468278622 202 464 202 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.068521 0.000000 5.174617 2.358754 0.000000 7.473951 2.343385 2.360522 0.000000 3.178363 6.786345 5.840794 8.126858 0.000000 2.828738 5.362256 4.311317 6.601852 1.530200 0.000000 4.616072 7.149904 6.641139 8.790899 1.546637 2.573412 0.000000 3.641759 7.453271 6.512371 8.762744 1.555975 2.530989 2.549690 0.000000 1.841156 5.340185 3.713799 6.074066 2.585160 1.415255 3.859830 3.339538 0.000000 4.113546 4.247413 3.773739 5.848098 2.587090 1.420901 2.995008 3.442901 2.389928 0.000000 4.104760 2.968133 1.420560 3.727771 4.422539 2.892809 5.245962 5.145125 2.440844 2.442476 0.000000 2.763614 4.369581 2.422867 4.758821 3.893396 2.486973 5.022962 4.583348 1.403759 2.796308 1.421262 0.000000 4.636770 2.888136 2.510560 4.454286 3.898815 2.493641 4.382504 4.664163 2.797064 1.408753 1.419801 2.445222 0.000000 6.534389 1.271132 1.408359 1.401628 6.834326 5.324812 7.432385 7.497741 4.967549 4.477672 2.535414 3.770775 3.073892 0.000000 8.885217 2.787903 3.718024 1.471768 9.287368 7.785529 9.809397 9.915964 7.403876 6.866323 4.990474 6.140808 5.459053 2.465828 0.000000 7.356387 3.696790 2.793957 1.470031 8.572931 7.052033 9.420698 9.180599 6.248112 6.562935 4.194402 4.849674 5.252835 2.530388 2.524936 0.000000 2.687769 7.458686 6.259691 8.594236 1.107657 2.139756 2.159686 2.160815 2.705433 3.406898 4.879710 4.088762 4.598136 7.370443 9.831346 8.892256 0.000000 5.337188 6.854555 6.666390 8.688125 2.210410 2.923586 1.106169 2.788780 4.325618 2.892935 5.315998 5.340821 4.240287 7.296223 9.595949 9.454822 3.096240 0.000000 5.116546 8.253746 7.699221 9.878726 2.183700 3.514703 1.105310 2.807984 4.692370 4.082448 6.293117 5.951881 5.477402 8.526499 10.911852 10.471394 2.452480 1.778990 0.000000 4.842224 6.937029 6.494500 8.571289 2.207807 2.806196 1.104977 3.523985 3.991558 3.051149 5.160174 5.022801 4.300577 7.233521 9.556850 9.219812 2.554628 1.790949 1.790270 0.000000 3.069505 7.545477 6.330842 8.593707 2.210091 2.772459 3.517700 1.104115 3.104276 3.836571 5.043851 4.279815 4.851905 7.422211 9.821952 8.856721 2.507317 3.826686 3.801992 4.384667 0.000000 4.313734 8.507549 7.597869 9.857751 2.201023 3.494370 2.772206 1.105994 4.304173 4.411707 6.218258 5.610497 5.698917 8.583758 11.005291 10.269950 2.504547 3.076621 2.575821 3.808520 1.790079 0.000000 4.439087 7.074083 6.423171 8.545401 2.202432 2.810323 2.828040 1.106033 3.769813 3.281801 5.106532 4.817007 4.439214 7.253724 9.596071 9.093955 3.089482 2.616529 3.218195 3.830059 1.790171 1.791974 0.000000 4.992209 4.661648 4.656659 6.542250 2.781976 2.167207 2.637097 3.559097 3.388627 1.094904 3.423794 3.891078 2.152472 5.142662 7.406980 7.403875 3.740193 2.193251 3.702845 2.720269 4.209264 4.381213 3.206123 0.000000 2.844460 4.901721 2.647282 4.762569 4.751373 3.464262 5.974975 5.354675 2.166356 3.891817 2.194695 1.095840 3.447548 4.054111 6.218067 4.516650 4.771754 6.369062 6.841756 5.965121 4.878731 6.340518 5.674805 4.986665 0.000000 5.727289 2.169182 2.758847 4.172738 4.772318 3.479725 5.014288 5.490555 3.887803 2.185711 2.171054 3.431785 1.090742 2.781776 4.926007 5.229226 5.548358 4.685545 6.113594 4.873154 5.763492 6.494624 5.109695 2.492513 4.349810 0.000000 5.082705 3.244812 1.020300 2.489777 6.294603 4.792482 7.241330 6.929808 3.917047 4.510185 2.067888 2.517034 3.379255 2.089588 3.958353 2.332797 6.575425 7.374788 8.257530 7.106524 6.607364 8.003540 6.948819 5.476995 2.292505 3.756908 0.000000 9.448992 3.543308 4.358513 2.135404 9.944779 8.440616 10.422978 10.688102 8.019793 7.548758 5.646828 6.740330 6.153630 3.200062 1.107072 2.830560 10.421562 10.266953 11.522759 10.071268 10.611030 11.767417 10.430884 8.093098 6.751609 5.636283 4.498097 0.000000 9.453306 3.548422 4.362217 2.135136 9.947341 8.450499 10.542499 10.440713 8.026278 7.560135 5.652786 6.744888 6.163554 3.203686 1.107011 2.828857 10.518351 10.289251 11.638964 10.374982 10.278291 11.539542 10.070261 8.107669 6.753942 5.648073 4.499676 1.801070 0.000000 9.008553 2.259757 3.880344 2.092344 9.025917 7.573614 9.401089 9.658828 7.393379 6.504309 4.953752 6.246119 5.130038 2.481343 1.100410 3.430848 9.658544 9.089466 10.505433 9.143351 9.675900 10.727285 9.255437 6.900378 6.509973 4.414506 4.374403 1.796671 1.796749 0.000000 8.412017 4.445433 3.873251 2.102097 9.672234 8.149948 10.502767 10.266888 7.345379 7.627363 5.283590 5.945050 6.292750 3.412689 2.534945 1.101250 9.991274 10.515420 11.559231 10.284051 9.930384 11.358886 10.157536 8.436235 5.567618 6.181604 3.428411 2.582942 2.572623 3.605467 0.000000 6.957258 4.093936 2.833719 2.152452 8.360681 6.862994 9.210831 9.103132 5.971333 6.500132 4.117111 4.589865 5.269580 2.898927 3.267101 1.109757 8.560129 9.362521 10.236235 8.923619 8.784494 10.163913 9.139827 7.392366 4.155249 5.376502 2.210612 3.319397 3.778868 4.098679 1.777611 0.000000 6.943875 4.091332 2.823635 2.152057 8.345127 6.856774 9.328702 8.791476 5.960903 6.496572 4.107946 4.577430 5.265547 2.894346 3.273710 1.109737 8.659225 9.370090 10.349393 9.249261 8.358923 9.879354 8.706390 7.392496 4.139785 5.375878 2.195799 3.787010 3.330382 4.102189 1.777016 1.807763 0.000000 C12H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:7,8,15,16,13,10,12,5,11,6,9,14,1,3,4,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s6;s3;s9s11;s10s11;s2s3s4;s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s3;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9804942 0.1992791 0.1709255 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= 44937 LenC2= 7882 LenP2D= 25219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.35D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.95185879635 -1110.82193996355 0.129918832803 -1111.18795531516 -0.366015351615 -1111.20858340030 -0.020628085135 -1111.31605918370 -0.107475783399 -1111.33688278924 -0.020823605549 -1111.33867162737 -0.001788838124 -1111.33887368571 -0.000202058337 -1111.33888343933 -0.000009753627 -1111.33886977574 0.000013663594 -1111.33886939847 0.000000377270 -1111.33887006385 -0.000000665385 -1111.33887011817 -0.000000054312 -1111.33887016496 -0.000000046796 -1111.33887016709 -0.000000002133 -1111.33887016729 -0.000000000194 -1111.33887016731 -0.000000000019 -1111.33887016731 -0.000000000007 -1111.33887017 18 1.106742426571e+03 -4.947438453097e+03 1.560210328496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 4.01D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 9.20D+01 2.22D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 3.84D-01 5.60D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.49D-04 1.30D-03. 59 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.18D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 4.22D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 1.19D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.700 -1.034 160.100 -0.363 0.158 90.980 377.287 7.392 325.483 -4.276 -3.562 138.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.500S 2017-10-26T14:17:52.000+02:00 -100.69736 -18.72738 -14.04193 -14.03670 -10.02773 -9.96088 -9.95903 -9.95161 -9.92684 -9.91531 -9.91510 -9.90656 -9.90476 -9.89635 -9.88107 -9.87797 -9.17640 -7.00188 -6.98859 -6.98827 -0.95988 -0.86970 -0.85318 -0.80147 -0.75040 -0.72470 -0.67696 -0.67103 -0.66224 -0.63231 -0.61021 -0.56964 -0.56446 -0.51614 -0.50949 -0.49929 -0.47124 -0.43565 -0.43473 -0.42259 -0.41701 -0.39727 -0.38415 -0.37838 -0.37777 -0.37359 -0.37205 -0.36134 -0.35934 -0.35339 -0.33787 -0.33458 -0.32789 -0.31418 -0.29764 -0.29540 -0.29169 -0.28113 -0.26223 -0.25633 -0.21794 -0.21131 -0.20613 -0.18762 -0.04068 -0.03586 -0.01416 0.01684 0.03853 0.06618 0.08681 0.09139 0.09336 0.09959 0.11639 0.12138 0.12524 0.12577 0.13244 0.13820 0.14852 0.15332 0.15788 0.17138 0.17314 0.18030 0.18542 0.18615 0.18777 0.19770 0.19973 0.20794 0.21252 0.22983 0.23110 0.24420 0.26031 0.26338 0.27216 0.27270 0.27687 0.28600 0.28696 0.29401 0.31251 0.31964 0.32484 0.32857 0.33163 0.33826 0.34572 0.35758 0.36730 0.37422 0.37852 0.38273 0.38923 0.40141 0.41697 0.42266 0.42616 0.44703 0.44826 0.45610 0.46776 0.47654 0.49378 0.49532 0.50671 0.52469 0.53877 0.54916 0.58577 0.59853 0.61062 0.63618 0.63818 0.65482 0.66230 0.68802 0.70641 0.71073 0.71987 0.75509 0.79721 0.80987 0.82020 0.84671 0.86300 0.88828 0.89270 0.91989 0.93216 0.94295 0.95038 0.97872 1.00645 1.01156 1.01574 1.03653 1.04989 1.06764 1.07211 1.08486 1.08802 1.10861 1.12070 1.13145 1.14050 1.14746 1.16190 1.18769 1.20651 1.26441 1.28816 1.32742 1.34400 1.38580 1.40859 1.45203 1.48839 1.71889 5.89189 5.92140 5.94129 8.85496 22.29933 22.39769 22.51614 22.54500 22.55718 22.57222 22.59392 22.63523 22.66536 22.69159 22.73071 22.79657 31.48289 31.52264 41.56247 217.76163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.082106 -0.315084 -0.506416 -0.164468 -0.200713 0.620253 -0.714449 -0.680384 -0.328367 -0.371932 0.499411 -0.487054 -0.379974 0.302889 -0.631112 -0.670794 0.226377 0.203410 0.218843 0.227742 0.233992 0.211437 0.213004 0.233873 0.241767 0.311798 0.325020 0.225001 0.224891 0.289865 0.249761 0.237191 0.236324 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 Cl O N N C C C C C C C C C C C C -0.082106 -0.315084 -0.181396 -0.164468 0.025664 0.620253 -0.064454 -0.021950 -0.328367 -0.138059 0.499411 -0.245287 -0.068176 0.302889 0.108646 0.052483 0.00000 -1.26429353e+00 9.99880056e-01 1.90740921e-02 2.48700330e+02 -1.03430754e+00 1.60100263e+02 -3.62610571e-01 1.57706463e-01 9.09803340e+01 -0.0025 -0.0015 -0.0006 1.1740 3.6803 15.2798 31.7784 41.8249 55.0556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7389 41.7770 54.7869 83.7311 93.1662 95.2508 124.2260 162.0717 164.6296 177.7655 203.0830 211.0685 221.4187 234.6259 255.6914 263.8195 307.1509 364.5396 374.5934 402.4650 417.4205 429.9436 454.6349 500.2511 547.8709 575.4106 606.0165 611.3346 676.2571 703.1348 719.0066 728.0428 846.3210 856.7906 860.3741 868.6639 894.1754 920.3888 957.0823 985.9125 1007.9413 1016.5897 1059.8390 1065.2825 1096.0584 1114.5242 1136.4037 1137.8262 1161.9998 1166.4570 1217.9324 1252.3273 1262.5177 1289.1949 1298.7292 1326.4260 1339.5958 1370.6235 1375.2031 1393.8553 1403.4400 1419.3747 1448.4068 1466.9178 1467.1268 1478.3651 1481.9612 1482.3425 1488.1589 1491.0335 1494.4176 1496.3450 1510.0692 1576.3338 1622.2390 1627.5587 2939.0139 2966.1484 2974.5283 2978.0201 2995.7634 3006.9717 3040.2164 3066.7838 3074.2999 3080.7822 3085.1540 3099.1775 3117.6910 3138.0647 3148.6535 3196.9945 3550.7687 3.4898 3.9510 2.9150 2.2233 4.0890 3.4135 1.7192 3.4047 1.2729 3.9013 3.4561 2.8164 1.3202 3.2747 1.6046 1.6200 3.1886 3.6189 3.7644 4.6590 3.6898 3.2257 3.5393 3.8668 1.3336 3.6218 4.1587 3.7407 6.4073 10.9871 3.8765 3.6199 1.4465 6.0326 1.5702 4.7366 2.6880 1.1973 1.4125 1.3131 3.0394 2.6487 1.4179 1.5404 1.2316 2.5141 1.3311 1.8717 2.3676 1.4442 1.5629 3.8253 2.4626 1.7829 1.3713 2.4767 2.0461 2.4687 1.2219 1.3644 3.4229 1.1509 1.1782 1.0480 1.0959 1.2477 1.0461 1.1593 1.1559 1.5161 1.0588 1.2140 2.1595 4.5504 5.0225 5.7066 1.0384 1.0366 1.0348 1.0362 1.0830 1.1019 1.1024 1.0997 1.0992 1.1004 1.0998 1.0941 1.0964 1.0919 1.0895 1.0946 1.0753 0.0021 0.0041 0.0052 0.0092 0.0209 0.0182 0.0156 0.0527 0.0203 0.0726 0.0840 0.0739 0.0381 0.1062 0.0618 0.0664 0.1772 0.2833 0.3112 0.4446 0.3788 0.3513 0.4310 0.5701 0.2358 0.7065 0.8999 0.8237 1.7264 3.2005 1.1807 1.1305 0.6104 2.6092 0.6848 2.1058 1.2663 0.5976 0.7623 0.7520 1.8193 1.6128 0.9384 1.0299 0.8717 1.8400 1.0128 1.4277 1.8836 1.1577 1.3660 3.5347 2.3127 1.7459 1.3628 2.5674 2.1634 2.7325 1.3615 1.5618 3.9722 1.3661 1.4563 1.3287 1.3899 1.6066 1.3536 1.5009 1.5083 1.9859 1.3932 1.6015 2.9013 6.6619 7.7876 8.9064 5.2845 5.3734 5.3945 5.4145 5.7265 5.8702 6.0036 6.0937 6.1207 6.1535 6.1674 6.1915 6.2787 6.3351 6.3637 6.5917 7.9880 4.2092 0.1554 0.0455 8.8716 3.1274 0.7838 0.3651 0.6041 0.1861 0.3478 0.8008 0.8460 0.9661 2.0917 2.4573 1.9994 5.1841 4.3000 10.3010 9.3647 5.7450 3.2492 3.6463 0.6259 75.0535 14.9791 1.0900 0.6625 14.2227 22.2118 0.5450 0.1618 2.0438 2.8806 67.7529 38.0921 7.2790 4.7964 1.4315 2.9058 32.4504 24.1113 20.6166 26.8129 0.0134 24.8790 0.3260 19.7584 230.6046 1.9012 8.6917 47.0754 31.8534 5.1832 2.0026 64.5453 96.7072 177.8561 24.5184 16.8786 40.2237 34.8366 29.2158 4.4851 4.4497 70.4079 24.7136 20.7404 9.2327 8.8704 34.1861 308.3299 369.4603 114.0230 66.0353 285.9157 52.0994 107.5654 33.0142 33.6648 5.4654 39.2406 43.9656 4.0694 85.4218 33.4000 35.2385 18.2654 0.8148 10.1550 9.4881 8.2652 12.7303 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.08 0.01 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.02 -0.01 0.03 -0.12 0.02 -0.07 -0.06 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.08 -0.01 -0.01 -0.31 -0.01 0.03 -0.02 0.00 0.01 -0.16 -0.01 0.04 -0.14 -0.03 0.08 -0.12 0.03 -0.09 -0.01 0.02 -0.07 -0.08 0.03 -0.09 -0.08 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.17 0.04 -0.02 0.16 0.03 0.01 0.00 0.27 -0.02 -0.01 -0.51 0.13 -0.16 -0.33 -0.15 0.14 -0.32 0.01 0.00 0.05 0.01 0.00 0.02 0.00 0.00 -0.18 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