Gaussian 09 GINC-KIMIK2033 CBGUSER 000235214 EM64L-G09RevD.01 17-Dec-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 279.61769999999984 0 1 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5453.inp" -scrdir="/scratch/" chk=000235214.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 000235214 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 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 17 17 18 18 19 20 16 12 15 8 15 21 6 12 26 15 27 19 20 9 10 13 22 14 23 12 17 18 16 24 16 25 19 28 20 29 30 31 1.7232 1.2127 1.2169 1.4343 1.405 1.0231 1.4073 1.4281 1.0312 1.4639 1.0382 1.3573 1.3579 1.412 1.4063 1.3941 1.0882 1.3948 1.0969 1.4975 1.3979 1.3992 1.3978 1.091 1.3973 1.0917 1.4065 1.0895 1.4057 1.0906 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 6 6 12 5 5 15 19 4 4 9 8 8 13 8 8 14 12 12 17 2 2 5 9 9 16 10 10 16 3 3 4 1 1 13 11 11 19 11 11 20 7 7 17 7 7 18 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 21 21 12 26 26 15 27 27 20 9 10 10 13 22 22 14 23 23 17 18 18 5 11 11 16 24 24 16 25 25 4 6 6 13 14 14 19 28 28 20 29 29 17 30 30 18 31 31 124.6154 115.7668 119.2544 119.3877 112.0611 120.0723 114.1192 110.2103 116.0871 118.2869 116.8341 122.528 120.6319 119.5871 121.0008 119.412 119.5148 120.6572 119.828 119.9199 119.8824 120.1791 120.2643 125.9972 113.506 119.1589 120.3814 120.4597 119.3449 120.1721 120.483 125.6405 120.5958 113.5606 119.0486 119.1892 121.7622 118.0004 121.1234 120.8738 118.0069 121.3527 120.6338 122.7692 116.0992 121.1315 122.7559 116.0923 121.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 21 21 8 8 21 21 12 12 26 26 6 6 26 26 5 5 27 27 20 20 19 19 4 4 10 10 4 4 9 9 8 8 22 22 8 8 23 23 17 17 18 18 12 12 18 18 12 12 17 17 9 9 24 24 10 10 25 25 11 11 28 28 11 11 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 15 15 15 15 6 6 6 6 12 12 12 12 15 15 15 15 19 19 20 20 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 9 10 9 10 3 6 3 6 15 27 15 27 2 11 2 11 3 4 3 4 17 30 18 31 13 22 13 22 14 23 14 23 16 24 16 24 16 25 16 25 2 5 2 5 19 28 19 28 20 29 20 29 1 14 1 14 1 13 1 13 7 30 7 30 7 31 7 31 -175.1772 5.7092 -2.177 178.7093 -2.1919 172.6227 -174.9653 -0.1507 -82.3826 50.323 65.6957 -161.5988 -16.4234 168.7913 -161.9329 23.2819 -13.9994 170.8956 -143.8403 41.0547 -0.1523 179.7119 0.4139 -179.6181 -178.9856 0.9198 0.1459 -179.9487 178.9759 -1.0921 -0.1049 179.8271 -0.1055 179.919 179.9876 0.0121 0.0248 -179.9661 -179.9077 0.1014 -63.9155 110.5164 114.5225 -71.0457 178.6926 -0.7533 0.2593 -179.1866 -178.4536 0.6233 -0.0198 179.0572 -179.9495 0.0268 0.026 -179.9977 179.9904 0.0141 -0.0188 -179.995 -0.1789 179.9636 179.2685 -0.589 -0.3302 179.7034 -179.4141 0.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 10731 NPrTT= 55067 LenC2= 8556 LenP2D= 27373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00315 0.00484 0.00874 0.00950 0.01402 0.01453 0.01739 0.01753 0.01952 0.02011 0.02026 0.02048 0.02055 0.02068 0.02105 0.02118 0.02122 0.02128 0.02142 0.02148 0.02163 0.02188 0.02212 0.02323 0.02663 0.05051 0.05503 0.12534 0.15752 0.15956 0.15993 0.16000 0.16000 0.16010 0.16025 0.16033 0.16082 0.16305 0.21330 0.21962 0.22090 0.22517 0.22851 0.22987 0.23308 0.23816 0.24070 0.24252 0.25000 0.25105 0.25349 0.26449 0.26611 0.30480 0.32953 0.33210 0.33949 0.33964 0.34627 0.34704 0.34790 0.34873 0.34911 0.35056 0.40257 0.41012 0.41115 0.41422 0.41535 0.42486 0.43002 0.43809 0.44000 0.44411 0.44808 0.44841 0.45827 0.46148 0.46290 0.47112 0.48876 0.50921 0.51935 0.53206 0.87057 0.96024 RFO step: Lambda=-1.30784667D-07. 1 2 3 0.00196643 0.00000272 0.00000000 0.00000317 0.00000274 0.00000274 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44711 2.42129 2.40714 2.68957 2.63405 1.93201 2.64140 2.60298 1.93687 2.63321 1.94044 2.58480 2.58316 2.68564 2.68457 2.66270 2.07369 2.66645 2.06221 2.82867 2.67734 2.68204 2.66109 2.06638 2.65942 2.06694 2.66660 2.06693 2.66897 2.07039 2.06986 2.07027 2.22383 2.01311 2.04624 2.04659 1.97770 2.25858 2.04500 1.96122 2.27690 2.03976 2.04510 2.15011 2.08797 2.10616 2.09925 2.07778 2.08787 2.08841 2.10691 2.04907 2.17426 2.05984 2.07929 2.15458 2.04932 2.07450 2.10293 2.10575 2.09176 2.09233 2.09909 2.20443 2.09327 1.98548 2.08054 2.08454 2.11811 2.07801 2.08011 2.12506 2.07370 2.14041 2.06902 2.15617 2.01972 2.10730 2.15888 2.02035 2.10395 -3.13419 0.00842 0.00372 -3.13686 -0.00035 3.14114 -3.13820 0.00329 -3.12593 0.00452 -0.00879 3.12165 0.00290 -3.14095 -3.10963 0.02972 0.00019 -3.14131 -3.12785 0.01384 0.00128 -3.13971 -0.00237 3.13685 -3.14017 0.00154 0.00045 -3.14103 3.14029 -0.00207 -0.00026 3.14056 -0.00021 3.14152 3.14127 -0.00019 -0.00016 3.14158 -3.14096 0.00077 0.08229 -3.05695 -3.05302 0.09093 -3.14089 -0.00158 -0.00517 3.13415 3.13943 0.00911 0.00416 -3.12615 3.14132 -0.00021 -0.00041 3.14125 -3.14113 0.00040 0.00032 -3.14134 0.00252 -3.13970 -3.13674 0.00423 -0.00037 -3.13949 3.13041 -0.00871 -0.00003 0.00012 0.00006 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00007 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00011 -0.00011 0.00001 -0.00007 0.00003 0.00000 0.00002 -0.00005 -0.00010 -0.00002 -0.00006 -0.00001 0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00023 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00004 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00012 0.00031 -0.00044 0.00020 0.00023 -0.00044 -0.00005 0.00005 0.00004 -0.00009 0.00006 -0.00001 -0.00005 0.00002 0.00005 -0.00007 -0.00016 0.00019 -0.00003 0.00021 0.00009 -0.00031 0.00003 -0.00003 0.00001 0.00007 -0.00005 -0.00001 -0.00003 0.00009 -0.00006 0.00007 0.00002 -0.00009 0.00003 0.00008 -0.00010 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00096 -0.00104 -0.00102 -0.00109 0.00237 0.00182 0.00243 0.00187 -0.00135 -0.00160 0.00027 0.00003 0.00007 -0.00011 -0.00187 -0.00205 0.00080 0.00131 0.00109 0.00160 -0.00003 -0.00008 0.00012 0.00035 -0.00006 -0.00016 0.00000 -0.00009 0.00002 -0.00001 -0.00006 -0.00009 0.00005 0.00004 0.00014 0.00013 0.00006 0.00001 0.00009 0.00004 -0.00465 -0.00447 -0.00493 -0.00474 -0.00001 0.00018 0.00025 0.00044 0.00010 -0.00039 -0.00017 -0.00066 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00005 0.00004 -0.00015 -0.00010 -0.00035 -0.00030 -0.00001 -0.00026 0.00046 0.00021 -0.00005 0.00010 0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00006 0.00005 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00001 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00005 0.00006 -0.00004 -0.00010 -0.00022 0.00030 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00016 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00005 -0.00006 -0.00112 -0.00128 -0.00078 -0.00093 0.00132 0.00101 0.00097 0.00067 0.00170 -0.00058 0.00039 -0.00189 0.00037 0.00015 0.00192 0.00170 -0.00057 -0.00028 0.00221 0.00249 0.00024 0.00009 -0.00009 -0.00017 -0.00016 -0.00017 -0.00001 -0.00003 0.00009 0.00012 -0.00007 -0.00003 0.00006 0.00002 0.00007 0.00003 0.00011 0.00000 0.00007 -0.00004 0.00117 0.00140 0.00124 0.00147 -0.00001 -0.00015 -0.00008 -0.00021 0.00015 0.00049 0.00022 0.00056 -0.00003 -0.00001 0.00001 0.00002 -0.00006 -0.00007 0.00006 0.00004 -0.00016 0.00000 -0.00002 0.00014 -0.00014 -0.00005 -0.00047 -0.00038 0.00006 -0.00001 0.00006 -0.00010 0.00000 0.00001 0.00001 -0.00002 -0.00011 -0.00008 -0.00001 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00008 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00004 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00009 0.00038 -0.00046 0.00010 0.00001 -0.00014 -0.00005 0.00003 0.00006 -0.00009 0.00008 -0.00002 -0.00006 0.00002 0.00005 -0.00007 -0.00005 0.00003 0.00002 0.00020 0.00009 -0.00030 0.00001 -0.00005 0.00003 0.00006 -0.00008 0.00002 0.00000 0.00012 -0.00012 0.00005 0.00002 -0.00008 0.00002 0.00011 -0.00013 -0.00003 0.00008 -0.00005 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00006 -0.00209 -0.00231 -0.00180 -0.00202 0.00369 0.00283 0.00340 0.00254 0.00035 -0.00218 0.00066 -0.00186 0.00044 0.00004 0.00005 -0.00035 0.00023 0.00103 0.00330 0.00409 0.00021 0.00001 0.00003 0.00018 -0.00023 -0.00034 -0.00001 -0.00012 0.00010 0.00011 -0.00013 -0.00012 0.00010 0.00005 0.00021 0.00016 0.00017 0.00001 0.00016 0.00000 -0.00348 -0.00306 -0.00369 -0.00327 -0.00002 0.00003 0.00017 0.00022 0.00025 0.00011 0.00005 -0.00010 -0.00008 -0.00006 -0.00003 -0.00001 -0.00006 -0.00008 0.00010 0.00008 -0.00031 -0.00010 -0.00037 -0.00016 -0.00015 -0.00032 -0.00001 -0.00017 3.44716 2.42128 2.40721 2.68948 2.63405 1.93202 2.64141 2.60295 1.93676 2.63313 1.94044 2.58485 2.58316 2.68566 2.68459 2.66267 2.07371 2.66643 2.06221 2.82876 2.67735 2.68196 2.66110 2.06639 2.65943 2.06696 2.66659 2.06693 2.66903 2.07043 2.06987 2.07027 2.22380 2.01316 2.04622 2.04668 1.97808 2.25812 2.04510 1.96122 2.27677 2.03972 2.04513 2.15017 2.08788 2.10623 2.09923 2.07772 2.08789 2.08846 2.10683 2.04903 2.17429 2.05986 2.07949 2.15467 2.04902 2.07451 2.10289 2.10579 2.09182 2.09225 2.09911 2.20443 2.09340 1.98536 2.08060 2.08456 2.11803 2.07803 2.08022 2.12493 2.07367 2.14049 2.06897 2.15616 2.01972 2.10730 2.15892 2.02037 2.10389 -3.13628 0.00611 0.00192 -3.13888 0.00334 -3.13922 -3.13480 0.00583 -3.12558 0.00233 -0.00813 3.11979 0.00334 -3.14091 -3.10958 0.02936 0.00042 -3.14028 -3.12456 0.01793 0.00149 -3.13970 -0.00234 3.13704 -3.14040 0.00120 0.00043 -3.14115 3.14040 -0.00196 -0.00038 3.14044 -0.00011 3.14157 3.14148 -0.00003 0.00002 -3.14159 -3.14080 0.00078 0.07881 -3.06001 -3.05670 0.08767 -3.14091 -0.00154 -0.00500 3.13438 3.13968 0.00922 0.00421 -3.12625 3.14124 -0.00027 -0.00044 3.14124 -3.14119 0.00032 0.00042 -3.14126 0.00221 -3.13980 -3.13710 0.00407 -0.00052 -3.13980 3.13040 -0.00888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.008104 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005302e-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 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 17 17 18 18 19 20 16 12 15 8 15 21 6 12 26 15 27 19 20 9 10 13 22 14 23 12 17 18 16 24 16 25 19 28 20 29 30 31 1.8241 1.2813 1.2738 1.4233 1.3939 1.0224 1.3978 1.3774 1.0249 1.3934 1.0268 1.3678 1.3669 1.4212 1.4206 1.409 1.0974 1.411 1.0913 1.4969 1.4168 1.4193 1.4082 1.0935 1.4073 1.0938 1.4111 1.0938 1.4124 1.0956 1.0953 1.0955 -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 = -0.0001|-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 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 8 8 15 6 6 12 5 5 15 19 4 4 9 8 8 13 8 8 14 12 12 17 2 2 5 9 9 16 10 10 16 3 3 4 1 1 13 11 11 19 11 11 20 7 7 17 7 7 18 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 21 21 12 26 26 15 27 27 20 9 10 10 13 22 22 14 23 23 17 18 18 5 11 11 16 24 24 16 25 25 4 6 6 13 14 14 19 28 28 20 29 29 17 30 30 18 31 31 127.4162 115.3424 117.241 117.2611 113.3137 129.4071 117.1699 112.3694 130.4568 116.8698 117.1758 123.192 119.6321 120.6739 120.2782 119.048 119.6262 119.6569 120.7168 117.4032 124.5758 118.0201 119.1344 123.4483 117.4172 118.86 120.4892 120.6508 119.8493 119.8815 120.2692 126.3045 119.9357 113.7598 119.2063 119.4351 121.3585 119.0614 119.1815 121.757 118.8144 122.6363 118.5462 123.5392 115.7214 120.7394 123.6946 115.7577 120.5477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 21 21 8 8 21 21 12 12 26 26 6 6 26 26 5 5 27 27 20 20 19 19 4 4 10 10 4 4 9 9 8 8 22 22 8 8 23 23 17 17 18 18 12 12 18 18 12 12 17 17 9 9 24 24 10 10 25 25 11 11 28 28 11 11 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 8 8 8 8 15 15 15 15 6 6 6 6 12 12 12 12 15 15 15 15 19 19 20 20 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 9 10 9 10 3 6 3 6 15 27 15 27 2 11 2 11 3 4 3 4 17 30 18 31 13 22 13 22 14 23 14 23 16 24 16 24 16 25 16 25 2 5 2 5 19 28 19 28 20 29 20 29 1 14 1 14 1 13 1 13 7 30 7 30 7 31 7 -179.5758 0.4824 0.2131 -179.7287 -0.0201 -180.0261 -179.8055 0.1884 -179.1024 0.2587 -0.5037 178.8575 0.166 -179.9629 -178.1684 1.7026 0.0107 -179.9837 -179.2128 0.7928 0.0734 -179.8922 -0.136 179.7284 -179.9184 0.0882 0.0255 -179.9679 179.9256 -0.1189 -0.0148 179.9407 -0.0121 179.9956 179.9814 -0.0109 -0.0089 -180.0007 -179.964 0.0442 4.7148 -175.1503 -174.9249 5.2101 -179.9599 -0.0902 -0.296 179.5737 179.8759 0.5222 0.2383 -179.1154 179.9842 -0.0121 -0.0235 179.9802 -179.9736 0.0227 0.0182 -179.9855 0.1444 -179.8916 -179.7217 0.2422 -0.0212 -179.8794 179.3592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61769999999984 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.651389 0.000000 6.800444 3.730715 0.000000 5.928355 4.300212 2.333978 0.000000 9.251805 2.292544 2.683831 3.652098 0.000000 8.227947 2.754779 2.331827 2.400240 1.407288 0.000000 13.039187 5.093998 6.485726 8.338241 5.053180 6.429410 0.000000 4.495506 5.476291 2.935423 1.434347 4.915074 3.768735 9.313750 0.000000 3.988667 6.516827 4.326551 2.424741 6.074969 4.800038 10.644539 1.411951 0.000000 3.991587 5.902259 2.812611 2.490807 5.309910 4.435755 9.153618 1.406261 2.448378 0.000000 10.843139 2.418235 4.194387 5.702799 2.446955 3.750831 2.798979 6.802898 8.058392 6.890937 0.000000 9.792557 1.212737 3.311865 4.381227 1.428058 2.447894 4.296228 5.574845 6.746097 5.872809 1.497465 0.000000 2.694882 7.724034 5.290980 3.709564 7.318925 6.102961 11.692263 2.425064 1.394108 2.816809 9.200068 7.950638 0.000000 2.696368 7.214499 4.148202 3.751956 6.698946 5.821129 10.357180 2.419811 2.812807 1.394761 8.199672 7.226400 2.441902 0.000000 6.863657 3.397897 1.216946 1.404969 2.409799 1.463895 6.974947 2.514127 3.750133 2.991042 4.403488 3.196327 4.932153 4.383590 0.000000 1.723164 8.010299 5.200792 4.205375 7.567792 6.512870 11.546940 2.772343 2.407595 2.410003 9.245205 8.141005 1.397849 1.397331 5.167134 0.000000 12.179903 3.136658 5.543238 6.868615 3.454872 4.755079 2.426353 8.052014 9.248469 8.233785 1.397855 2.506905 10.441575 9.557020 5.626165 10.562478 0.000000 10.626349 3.446019 4.081543 6.026016 3.129699 4.373785 2.426000 6.920351 8.273205 6.727803 1.399159 2.507546 9.284362 7.942075 4.660120 9.122659 2.424469 0.000000 13.187135 4.457169 6.529507 8.089545 4.647277 6.010312 1.357309 9.204386 10.458769 9.245750 2.403827 3.783937 11.602875 10.525728 6.785577 11.616663 1.406519 2.761745 0.000000 11.824328 4.670085 5.395255 7.415613 4.421129 5.725662 1.357934 8.271812 9.640881 7.988209 2.404301 3.783817 10.614406 9.143684 6.040748 10.376933 2.762135 1.405675 2.330911 0.000000 6.406917 4.474494 3.219782 1.023109 3.915918 2.530297 8.811550 2.092838 2.539468 3.373973 6.087853 4.673051 3.930258 4.512379 2.103713 4.713238 7.124263 6.603130 8.419330 8.000314 0.000000 4.843717 6.564164 4.858111 2.642873 6.176278 4.811684 10.955410 2.181888 1.088232 3.438342 8.270301 6.873542 2.148919 3.901025 4.045254 3.393106 9.362372 8.652843 10.640594 10.046109 2.311231 0.000000 4.857425 5.429798 2.094613 2.749779 4.756022 4.139739 8.215217 2.180321 3.445038 1.096892 6.109410 5.254903 3.913699 2.161127 2.693947 3.405665 7.486820 5.798882 8.405956 7.006561 3.755452 4.350452 0.000000 2.844486 8.583028 6.331471 4.584956 8.232814 6.959229 12.711838 3.419143 2.161583 3.907784 10.169539 8.872732 1.091042 3.427509 5.884087 2.165781 11.376103 10.315420 12.572902 11.659379 4.623637 2.480331 5.004664 0.000000 2.847809 7.758173 4.581101 4.645810 7.238007 6.517667 10.462257 3.412888 3.904405 2.160458 8.520213 7.698065 3.428321 1.091654 5.057063 2.166070 9.903940 8.090735 10.764116 9.191365 5.484762 4.992600 2.489031 4.324318 0.000000 9.337819 3.194372 2.652034 4.042403 1.031215 2.033226 4.843487 5.169495 6.399217 5.383683 2.625407 2.139769 7.570271 6.735689 2.715318 7.696873 3.682530 2.915300 4.654729 4.100620 4.431925 6.600613 4.717500 8.523710 7.177043 0.000000 8.532876 2.549111 3.161459 2.622484 2.016901 1.038228 6.855950 4.048485 4.874023 4.923174 4.091239 2.652220 6.234774 6.272884 2.134849 6.812233 4.909334 4.946743 6.260637 6.288945 2.409338 4.693593 4.779755 6.995656 7.055751 2.875130 0.000000 12.514694 3.076967 5.991654 6.980681 3.655424 4.807232 3.406266 8.253285 9.347931 8.605271 2.171492 2.732472 10.603185 9.956556 5.856940 10.859152 1.089494 3.418704 2.176691 3.851259 7.083768 9.338279 7.963850 11.477699 10.401600 4.088041 4.744762 0.000000 9.661163 3.623439 3.283901 5.417835 3.092652 4.114005 3.405425 6.154347 7.542713 5.815097 2.175985 2.737412 8.466412 6.975720 4.071665 8.204167 3.421016 1.090592 3.851873 2.174306 6.118926 8.025801 4.834431 9.522248 7.064621 2.773608 4.817757 4.333837 0.000000 14.239190 5.251861 7.576235 9.037172 5.548234 6.889821 2.087501 10.197917 11.419618 10.295178 3.412204 4.687821 12.594337 11.587479 7.763066 12.654248 2.186130 3.858579 1.097559 3.305622 9.299023 11.545838 9.476995 13.544097 11.845837 5.596804 7.051306 2.533056 4.948266 0.000000 11.906578 5.573109 5.762126 7.935972 5.207693 6.442046 2.088027 8.651069 10.049836 8.198495 3.413002 4.687909 10.923716 9.253722 6.570926 10.552054 3.859021 2.185635 3.305511 1.097622 8.612155 10.550337 7.157077 11.993303 9.174262 4.759370 7.096746 4.947740 2.529213 4.170931 0.000000 1.0026509 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22406 0.97425 1.01007 1.08616 0.92473 1.78795 1.79976 1.80141 0.22795 0.22719 0.22766 0.74161 0.88969 0.90399 0.62398 0.87467 0.94303 1.13245 0.85922 0.97394 0.83781 1.21136 1.05960 1.13821 0.39064 0.29240 0.29504 1.13242 0.85927 0.96910 0.83716 1.28297 1.06546 1.07386 0.42341 0.21372 0.38701 1.15909 0.83120 0.81704 0.75480 0.95957 0.98809 1.17833 0.14609 0.19261 0.46432 1.15931 0.83102 0.83919 0.72456 0.92480 1.08825 1.04010 0.19817 0.32866 0.21201 1.15936 0.83093 0.83994 0.76377 0.85410 0.95958 1.21856 0.10713 0.14522 0.47154 1.15977 0.83035 0.89402 0.72831 1.10342 1.01186 0.80782 0.16274 0.01221 0.28216 1.17438 0.81410 0.76662 0.29278 0.83333 0.92284 0.82098 -0.10308 -0.19807 0.17789 1.17431 0.81411 0.74865 0.53598 0.91024 0.92564 0.80784 0.08150 0.18897 0.25308 1.17432 0.81408 0.75195 0.54245 0.96119 0.90245 0.77729 0.10167 0.07085 0.21218 1.17432 0.81393 0.76133 0.38122 0.91773 0.92852 0.77759 -0.12748 -0.18567 0.22335 1.17450 0.81388 0.79562 0.25669 0.87723 0.81923 0.81263 0.13306 0.14791 0.06339 1.17436 0.81409 0.75358 0.49907 0.94180 0.90354 0.78491 0.12079 -0.01296 0.20087 1.17436 0.81404 0.75242 0.52492 0.90657 0.94035 0.78173 -0.06737 0.16043 0.22098 1.17447 0.81431 0.79517 0.15426 0.85754 0.86514 0.77917 0.09075 0.05610 0.14539 1.17435 0.81401 0.75336 0.60543 0.83192 0.92534 0.84764 -0.03090 0.01638 0.23316 1.17436 0.81401 0.75518 0.54839 0.91518 0.95844 0.75474 -0.03825 0.21591 0.22813 1.17436 0.81401 0.75360 0.55249 0.95478 0.91945 0.75765 0.18210 -0.00175 0.23887 1.17443 0.81418 0.76985 0.48620 0.96586 0.87339 0.74560 0.16623 0.10573 0.21773 1.17443 0.81418 0.76989 0.48582 0.87661 0.96290 0.74489 0.11462 0.15672 0.21501 0.49471 0.19860 0.51828 0.24921 0.50198 0.18994 0.51340 0.23150 0.51286 0.23136 0.48622 0.17259 0.48664 0.20290 0.51343 0.23079 0.51193 0.21484 0.51469 0.23810 0.51454 0.23762 0.7213 -3.0814 -2.4548 4.0052 -140.0095 -110.9787 -129.0043 -3.1866 1.5773 5.0066 -13.3453 15.6855 -2.3401 -3.1866 1.5773 5.0066 -135.4563 -41.4653 -26.1405 -17.6430 -144.7874 -33.1586 -47.7918 -2.2429 -14.5479 4.0446 -14840.0179 -1034.1758 -379.4882 145.1326 -245.8388 -194.0866 -75.2107 -168.3351 -126.8538 -2444.9286 -2458.4019 -279.1778 -33.9104 -55.9736 -62.2754 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 0 279.61769999999984 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.864726 0.000000 7.037903 4.771183 0.000000 6.059432 4.805688 2.380752 0.000000 9.405302 2.292935 2.671019 3.615511 0.000000 8.319919 2.644368 2.309926 2.334451 1.397768 0.000000 14.370179 5.131583 7.337055 8.788985 5.176007 6.531598 0.000000 4.637898 6.227068 3.014634 1.423261 4.895291 3.706808 10.022674 0.000000 4.105919 7.041088 4.413876 2.427563 6.042893 4.736290 11.216379 1.421181 0.000000 4.116605 7.057416 2.922764 2.501516 5.354990 4.421064 10.253816 1.420613 2.456491 0.000000 11.850482 2.448792 4.955453 6.043837 2.456983 3.733476 2.856724 7.350209 8.463549 7.773548 0.000000 10.656176 1.281290 4.047200 4.703632 1.377436 2.369572 4.351620 6.068553 7.092378 6.662543 1.496870 0.000000 2.795941 8.435114 5.412279 3.731623 7.322947 6.065405 12.472956 2.459331 1.409042 2.842489 9.767643 8.433347 0.000000 2.798414 8.446889 4.279340 3.773476 6.764077 5.819203 11.614750 2.447642 2.820825 1.411023 9.175111 8.073457 2.454806 0.000000 7.035045 4.036638 1.273806 1.393879 2.382053 1.393435 7.498648 2.525738 3.761046 3.049004 4.838660 3.629553 4.974941 4.456200 0.000000 1.824131 9.040645 5.338813 4.235486 7.613653 6.501542 12.636436 2.813770 2.425657 2.438890 10.066119 8.845885 1.408186 1.407306 5.235196 0.000000 13.117703 2.862991 6.319612 7.191887 3.726694 4.858379 2.448461 8.551469 9.575349 9.079827 1.416786 2.489989 10.920911 10.488360 6.083615 11.315200 0.000000 11.932395 3.748159 4.896152 6.479619 2.939074 4.335959 2.450588 7.647849 8.894063 7.816293 1.419276 2.581903 10.106123 9.170972 5.140806 10.211313 2.431236 0.000000 14.282831 4.272935 7.346744 8.457775 4.892170 6.131210 1.367820 9.780544 10.866665 10.197703 2.437360 3.788956 12.187305 11.594389 7.273485 12.500757 1.411101 2.769048 0.000000 13.249884 4.885173 6.219008 7.887199 4.347468 5.743703 1.366947 9.035427 10.297417 9.140076 2.437491 3.847091 11.494558 10.469925 6.539493 11.554587 2.765612 1.412358 2.330147 0.000000 6.525175 4.522861 3.254218 1.022377 3.844935 2.450814 8.967789 2.077638 2.532920 3.380245 6.140033 4.697574 3.939500 4.525258 2.071899 4.731997 7.147586 6.781875 8.484136 8.191800 0.000000 4.961827 6.747225 4.930558 2.643753 6.109945 4.729649 11.259204 2.190105 1.097350 3.453806 8.438000 6.995617 2.165890 3.918149 4.036080 3.417604 9.435545 9.034214 10.780473 10.446372 2.299125 0.000000 4.978991 6.767193 2.199470 2.750473 4.828677 4.141277 9.484426 2.177889 3.444010 1.091275 7.154687 6.190571 3.933741 2.180579 2.758709 3.432679 8.513171 7.038787 9.542325 8.311837 3.753952 4.354778 0.000000 2.929120 9.150756 6.449727 4.604880 8.220366 6.911576 13.392325 3.451890 2.178207 3.935960 10.641049 9.261211 1.093480 3.445182 5.918440 2.179152 11.739480 11.058043 13.040367 12.457082 4.629612 2.496715 5.027218 0.000000 2.926818 9.175130 4.712622 4.668724 7.329083 6.531044 11.953916 3.439879 3.914582 2.173742 9.667995 8.680265 3.442986 1.093780 5.139656 2.174548 11.024768 9.511821 12.051030 10.745222 5.499998 5.011887 2.513391 4.344824 0.000000 9.229344 3.268651 2.219624 3.837172 1.024949 2.034270 5.144805 4.933902 6.216747 5.115383 2.770041 2.177235 7.393113 6.492053 2.457894 7.492142 4.165978 2.727180 5.132259 4.102811 4.304783 6.457319 4.411504 8.364249 6.920042 0.000000 8.718638 2.174037 3.289203 2.667579 2.024999 1.026838 6.782973 4.089584 4.868333 5.042718 3.926276 2.435056 6.261158 6.394491 2.202935 6.896443 4.817167 4.807729 6.181476 6.174629 2.360942 4.625566 4.934763 6.989752 7.204984 2.896445 0.000000 13.242604 2.510857 6.698309 7.214094 4.031541 4.927296 3.436083 8.618324 9.516210 9.302656 2.171353 2.665384 10.898374 10.711514 6.258081 11.422684 1.093775 3.423804 2.193676 3.859284 7.015172 9.252843 8.849830 11.643304 11.337685 4.681529 4.656475 0.000000 11.109275 4.148041 4.100234 5.948422 2.692429 4.029002 3.415794 6.995664 8.310301 7.009450 2.211760 2.876364 9.446435 8.323858 4.564318 9.434508 3.447110 1.095601 3.862479 2.161940 6.397027 8.568523 6.161150 10.440786 8.590175 2.121668 4.703951 4.362002 0.000000 15.268713 4.944325 8.383606 9.373023 5.866575 7.039621 2.090716 10.724687 11.758822 11.204531 3.438434 4.672483 13.102736 12.607430 8.240561 13.474331 2.184254 3.863853 1.095323 3.305093 9.324954 11.607450 10.581663 13.922293 13.093405 6.179583 6.983994 2.546659 4.956402 0.000000 13.497277 5.872346 6.547964 8.434382 5.039572 6.427051 2.090528 9.481293 10.801692 9.428546 3.438417 4.756419 11.928163 10.700239 7.052585 11.864872 3.860663 2.183528 3.305715 1.095538 8.843745 11.046059 8.521257 12.929584 10.867702 4.599418 6.972585 4.954148 2.492808 4.173870 0.000000 1.4215888 0.0788639 0.0747359 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= 210 210 210 210 210 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 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 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= 10731 NPrTT= 55067 LenC2= 8293 LenP2D= 26467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.92995259081 -1329.75332505666 0.176627534153 -1330.17744524378 -0.424120187125 -1330.23102217515 -0.053576931371 -1330.28260984308 -0.051587667929 -1330.28529773238 -0.002687889302 -1330.28569843058 -0.000400698193 -1330.28575060376 -0.000052173180 -1330.28576329377 -0.000012690015 -1330.28574693251 0.000016361265 -1330.28574621267 0.000000719834 -1330.28574733515 -0.000001122481 -1330.28574742896 -0.000000093803 -1330.28574748043 -0.000000051475 -1330.28574748270 -0.000000002266 -1330.28574748280 -0.000000000107 -1330.28574748285 -0.000000000050 -1330.28574748281 0.000000000043 -1330.28574748 18 1.325701807175e+03 -6.056174971292e+03 1.933610147731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83769308e-01 -1.21232682e+00 -9.65809589e-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 17 8 8 7 7 7 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 0.041850567 0.020199943 0.010952824 0.017076668 -0.044527002 0.054400721 -0.013923154 0.060563323 0.008534673 -0.005065493 0.006240062 -0.002030808 -0.005146617 0.015832646 -0.000734322 0.012991188 -0.010636314 0.012748003 -0.009740361 0.007881918 0.000278516 -0.014402779 -0.013855227 -0.003308477 -0.003488023 -0.000504899 -0.000482160 -0.012221513 0.010324315 0.000915942 0.011996069 -0.006901420 -0.001249716 -0.006047823 0.033871108 -0.059222641 0.005442489 -0.005633092 -0.000746851 0.000972145 0.004080152 0.000820971 0.009877662 -0.064169524 -0.011965184 -0.020800253 -0.009172612 -0.005233382 -0.009533530 -0.004656105 0.001817240 0.002417523 0.009941156 -0.001291327 -0.004726146 -0.003709126 -0.000005547 -0.000542398 0.006005843 0.000174584 -0.002504157 0.001209024 -0.000227150 -0.001070606 -0.005392858 -0.001338795 0.003873534 -0.004095993 -0.000340953 0.001951694 -0.000592075 0.000103309 0.000485323 0.001375218 0.000412007 -0.004513547 -0.006768050 0.002733535 0.000936538 0.005860593 -0.005675629 -0.000182344 -0.003049791 0.000033815 0.002974364 0.001072076 -0.000007043 0.001168225 0.000558166 -0.000190765 -0.000105247 -0.001351454 0.000124610 0.064169524 0.015889205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.31038843236 -1330.31063826104 -0.000249828676 -1330.31063894833 -0.000000687299 -1330.31068230969 -0.000043361351 -1330.31067864326 0.000003666428 -1330.31068303045 -0.000004387189 -1330.31068293997 0.000000090474 -1330.31068308669 -0.000000146715 -1330.31068309370 -0.000000007014 -1330.31068309394 -0.000000000241 -1330.31068309399 -0.000000000045 -1330.31068309403 -0.000000000045 -1330.31068309 12 1.324977998825e+03 -5.975296866863e+03 1.893342003436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706114 -18.765508 -18.761279 -14.095719 -14.091400 -14.071483 -14.016603 -10.065153 -10.031715 -9.979301 -9.972033 -9.959019 -9.955326 -9.952692 -9.943666 -9.934201 -9.933321 -9.933231 -9.929178 -9.922005 -9.185117 -7.010894 -6.997112 -6.996834 -1.019271 -0.979396 -0.927434 -0.897431 -0.881584 -0.818153 -0.803400 -0.767821 -0.755453 -0.712037 -0.703063 -0.687102 -0.634182 -0.622215 -0.600604 -0.592246 -0.579907 -0.552333 -0.538450 -0.513977 -0.510819 -0.493311 -0.453345 -0.444757 -0.444237 -0.441894 -0.429183 -0.412267 -0.408719 -0.404861 -0.402462 -0.400955 -0.386200 -0.373545 -0.372794 -0.360632 -0.350908 -0.338474 -0.334181 -0.327333 -0.302974 -0.272946 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0.877438 0.893938 0.909312 0.923019 0.930466 0.934658 0.940106 0.965367 0.975088 1.009153 1.018644 1.021557 1.055200 1.064622 1.090170 1.115240 1.139445 1.171754 1.190183 1.216072 1.269623 1.279186 1.286114 1.325368 1.337063 1.414033 1.446552 1.476194 1.495260 1.669149 1.691142 5.871827 5.903110 5.906432 8.802293 22.251205 22.270402 22.369044 22.487771 22.494065 22.505284 22.551629 22.594606 22.603840 22.647860 22.671471 22.699493 22.752353 31.399808 31.466111 31.488104 31.491635 41.517910 41.537695 217.703960 137.016902 29.117975 29.118037 22.044626 22.045274 22.044918 22.046700 15.959443 15.956499 15.957385 15.956631 15.954339 15.955489 15.955543 15.954080 15.954847 15.955163 15.953733 15.954822 15.954526 21.398103 20.479085 20.497592 20.497552 2.108871 2.425418 2.550150 2.104776 1.828398 1.862862 2.103804 2.119083 1.990648 1.672215 1.616532 2.041378 1.870380 1.677901 1.562969 1.539954 1.679351 1.713678 1.595563 1.621673 1.290121 1.488829 1.528778 1.466486 1.595192 1.412335 1.486519 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70611 -18.76551 -18.76128 -14.09572 -14.09140 -14.07148 -14.01660 -10.06515 -10.03172 -9.97930 -9.97203 -9.95902 -9.95533 -9.95269 -9.94367 -9.93420 -9.93332 -9.93323 -9.92918 -9.92201 -9.18512 -7.01089 -6.99711 -6.99683 -1.01927 -0.97940 -0.92743 -0.89743 -0.88158 -0.81815 -0.80340 -0.76782 -0.75545 -0.71204 -0.70306 -0.68710 -0.63418 -0.62221 -0.60060 -0.59225 -0.57991 -0.55233 -0.53845 -0.51398 -0.51082 -0.49331 -0.45335 -0.44476 -0.44424 -0.44189 -0.42918 -0.41227 -0.40872 -0.40486 -0.40246 -0.40096 -0.38620 -0.37355 -0.37279 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97457 1.01042 1.08769 0.92821 1.78336 1.80163 1.80255 0.22880 0.22738 0.22791 0.67680 0.90929 0.91448 0.59494 0.93890 0.98312 1.13252 0.85920 0.96977 0.87307 1.29996 1.01879 1.05581 0.48281 0.22657 0.40366 1.13251 0.85923 0.96934 0.86533 1.28844 1.00702 1.09026 0.46703 0.22622 0.41919 1.15906 0.83122 0.81723 0.74265 0.96041 0.97874 1.19903 0.13510 0.16520 0.48760 1.15913 0.83110 0.82991 0.72228 0.89753 1.00187 1.20145 0.08542 0.15006 0.45456 1.15907 0.83122 0.82337 0.71285 0.88733 0.99019 1.23603 0.10360 0.15165 0.47573 1.15983 0.83028 0.89772 0.74496 1.12353 0.97360 0.80542 0.21430 -0.02575 0.27640 1.17439 0.81414 0.76669 0.29438 0.81223 0.94450 0.81441 -0.09612 -0.21798 0.19982 1.17434 0.81413 0.74766 0.54798 0.90881 0.92115 0.79881 0.09860 0.15886 0.26415 1.17435 0.81410 0.75258 0.54973 0.94214 0.91544 0.76891 0.06964 0.10116 0.23447 1.17438 0.81396 0.75964 0.42890 0.90621 0.91997 0.77355 -0.08674 -0.20328 0.22054 1.17446 0.81406 0.78784 0.21474 0.88588 0.85756 0.77088 0.04891 0.05364 0.17317 1.17438 0.81411 0.75459 0.51336 0.93008 0.91541 0.77017 0.07318 0.01137 0.22650 1.17439 0.81407 0.75374 0.53475 0.90631 0.94454 0.76338 -0.05390 0.12606 0.23148 1.17441 0.81447 0.79027 0.09996 0.85035 0.85983 0.80625 0.09067 0.04414 0.15273 1.17448 0.81402 0.74868 0.64568 0.76420 0.93478 0.83929 -0.03937 -0.01319 0.25370 1.17438 0.81402 0.75561 0.56471 0.91066 0.96320 0.73979 -0.04697 0.18381 0.21858 1.17436 0.81403 0.75117 0.55883 0.93685 0.91674 0.76642 0.11539 0.01260 0.24132 1.17444 0.81418 0.77000 0.49876 0.96138 0.87296 0.74448 0.16893 0.09673 0.22076 1.17444 0.81416 0.76897 0.49772 0.87841 0.95138 0.74940 0.13401 0.14743 0.21741 0.49654 0.19898 0.51449 0.25997 0.50444 0.18465 0.51135 0.23200 0.51101 0.23321 0.47470 0.16603 0.47164 0.18363 0.50689 0.21776 0.51546 0.27050 0.51533 0.23637 0.51529 0.23774 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 N N 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 -0.057913 -0.322159 -0.324550 -0.476248 -0.333305 -0.371055 -0.000303 0.493540 -0.434498 -0.322507 0.292876 0.218864 -0.183159 -0.194806 0.316932 -0.122279 -0.277797 -0.287716 -0.322614 -0.333325 0.304475 0.225546 0.310909 0.256646 0.255781 0.359271 0.344728 0.275352 0.214039 0.248302 0.246972 0.00000 2.48255271e-01 -8.09238621e-01 1.83719467e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6310 -2.0569 0.0467 2.1520 -155.5629 -114.9648 -127.8339 -8.6731 -0.5895 -1.1859 -22.7757 17.8224 4.9533 -8.6731 -0.5895 -1.1859 -171.6731 -3.1515 13.5839 -18.1944 -107.4447 12.8046 -60.0087 -5.3804 2.9211 2.6969 -18797.4143 -964.1806 -141.8427 194.9723 -192.1930 -236.0579 12.0058 -115.0021 24.7153 -2729.6984 -2886.2369 -206.6768 -17.5808 -26.4488 -37.1955 0 -1330.3106831 5.088E-9 3.911E-5 -16.9331842,13.2505084,3.6826759,-6.4482593,-0.4382708,-0.8816582 C01 [X(C13H11Cl1N4O2)] 0.2482553 -0.8092386 0.0183719 @ -0.000024957 -0.000006567 0.000001495 0.000002761 -0.000119592 0.000037927 0.000005076 0.000061263 -0.000043148 0.000035043 -0.000012732 -0.000072465 0.000051053 0.000054830 0.000032625 0.000085641 0.000001211 -0.000055230 0.000008925 0.000059311 0.000002006 -0.000072514 -0.000009238 0.000053910 0.000032634 0.000019733 0.000008214 0.000009326 0.000003301 -0.000032824 0.000025932 0.000107976 0.000011341 -0.000000893 0.000083032 -0.000075987 -0.000034683 -0.000009440 -0.000003143 -0.000019104 -0.000025507 0.000007138 -0.000068787 -0.000055232 0.000106287 0.000067266 0.000025280 -0.000000843 -0.000011746 -0.000005423 -0.000006323 0.000051719 -0.000087880 0.000038870 0.000017650 -0.000063525 -0.000003039 -0.000066430 -0.000008419 -0.000015287 -0.000009655 -0.000002048 -0.000028261 -0.000000007 -0.000006825 0.000006622 0.000008351 0.000007130 0.000012466 -0.000001473 -0.000008079 -0.000002820 -0.000006017 0.000006048 -0.000001977 -0.000054481 -0.000038347 0.000008184 -0.000023449 -0.000009660 0.000026032 -0.000008053 0.000002484 0.000001830 -0.000007857 0.000028236 -0.000023329 -0.000002183 0.000004050 -0.000002522 0.000010910 0.000004629 0.000012252 279.61769999999984 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000235214 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61769999999984 0 1 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6679.inp" -scrdir="/scratch/" chk=000235214-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 000235214 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 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000123 0.000039 0.119222 0.031018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.016714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.6661977043 230 536 230 75 75 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 0 279.61769999999984 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.864726 0.000000 7.037903 4.771183 0.000000 6.059431 4.805688 2.380752 0.000000 9.405302 2.292934 2.671019 3.615511 0.000000 8.319919 2.644367 2.309927 2.334452 1.397768 0.000000 14.370179 5.131583 7.337055 8.788985 5.176007 6.531598 0.000000 4.637898 6.227068 3.014634 1.423260 4.895291 3.706808 10.022674 0.000000 4.105919 7.041088 4.413877 2.427563 6.042893 4.736291 11.216379 1.421181 0.000000 4.116605 7.057415 2.922764 2.501515 5.354990 4.421064 10.253816 1.420613 2.456492 0.000000 11.850483 2.448792 4.955453 6.043837 2.456984 3.733476 2.856724 7.350209 8.463549 7.773548 0.000000 10.656176 1.281290 4.047199 4.703632 1.377436 2.369572 4.351621 6.068553 7.092378 6.662543 1.496870 0.000000 2.795941 8.435114 5.412279 3.731623 7.322947 6.065405 12.472957 2.459331 1.409042 2.842490 9.767644 8.433347 0.000000 2.798414 8.446888 4.279340 3.773475 6.764077 5.819203 11.614750 2.447642 2.820825 1.411023 9.175111 8.073456 2.454806 0.000000 7.035045 4.036638 1.273806 1.393879 2.382053 1.393436 7.498649 2.525738 3.761046 3.049004 4.838661 3.629553 4.974941 4.456200 0.000000 1.824131 9.040644 5.338813 4.235485 7.613653 6.501542 12.636436 2.813770 2.425657 2.438890 10.066119 8.845884 1.408186 1.407306 5.235196 0.000000 13.117703 2.862991 6.319612 7.191888 3.726694 4.858379 2.448461 8.551470 9.575350 9.079827 1.416786 2.489989 10.920911 10.488360 6.083615 11.315200 0.000000 11.932395 3.748159 4.896152 6.479619 2.939074 4.335959 2.450588 7.647849 8.894064 7.816293 1.419276 2.581903 10.106123 9.170972 5.140806 10.211313 2.431236 0.000000 14.282832 4.272935 7.346744 8.457776 4.892171 6.131210 1.367819 9.780544 10.866666 10.197703 2.437360 3.788956 12.187306 11.594390 7.273486 12.500757 1.411102 2.769048 0.000000 13.249884 4.885173 6.219007 7.887199 4.347468 5.743703 1.366948 9.035427 10.297417 9.140076 2.437491 3.847091 11.494558 10.469925 6.539494 11.554587 2.765612 1.412358 2.330147 0.000000 6.525175 4.522860 3.254218 1.022378 3.844934 2.450814 8.967789 2.077638 2.532920 3.380245 6.140032 4.697573 3.939500 4.525258 2.071898 4.731997 7.147586 6.781875 8.484136 8.191799 0.000000 4.961827 6.747226 4.930558 2.643753 6.109945 4.729649 11.259204 2.190105 1.097350 3.453806 8.438000 6.995617 2.165889 3.918148 4.036080 3.417604 9.435545 9.034214 10.780473 10.446373 2.299125 0.000000 4.978991 6.767193 2.199470 2.750473 4.828677 4.141277 9.484426 2.177888 3.444010 1.091275 7.154687 6.190570 3.933741 2.180579 2.758709 3.432679 8.513171 7.038787 9.542325 8.311837 3.753952 4.354777 0.000000 2.929120 9.150756 6.449727 4.604880 8.220366 6.911577 13.392325 3.451891 2.178207 3.935960 10.641049 9.261210 1.093480 3.445181 5.918440 2.179152 11.739481 11.058043 13.040367 12.457082 4.629612 2.496715 5.027218 0.000000 2.926818 9.175130 4.712622 4.668723 7.329083 6.531045 11.953916 3.439879 3.914582 2.173742 9.667996 8.680264 3.442986 1.093780 5.139656 2.174548 11.024769 9.511821 12.051030 10.745222 5.499998 5.011886 2.513391 4.344824 0.000000 9.229343 3.268650 2.219623 3.837172 1.024949 2.034270 5.144806 4.933901 6.216747 5.115382 2.770042 2.177234 7.393112 6.492053 2.457894 7.492141 4.165978 2.727181 5.132260 4.102811 4.304782 6.457318 4.411503 8.364249 6.920042 0.000000 8.718638 2.174037 3.289203 2.667579 2.024998 1.026837 6.782974 4.089583 4.868333 5.042717 3.926276 2.435056 6.261157 6.394491 2.202934 6.896443 4.817168 4.807729 6.181477 6.174630 2.360941 4.625566 4.934762 6.989752 7.204983 2.896444 0.000000 13.242603 2.510857 6.698308 7.214094 4.031541 4.927295 3.436083 8.618324 9.516210 9.302656 2.171352 2.665384 10.898374 10.711514 6.258081 11.422684 1.093774 3.423803 2.193676 3.859284 7.015171 9.252843 8.849830 11.643304 11.337685 4.681529 4.656475 0.000000 11.109274 4.148041 4.100233 5.948422 2.692429 4.029002 3.415794 6.995664 8.310301 7.009450 2.211761 2.876363 9.446434 8.323858 4.564317 9.434508 3.447110 1.095602 3.862480 2.161940 6.397026 8.568523 6.161150 10.440785 8.590175 2.121668 4.703951 4.362002 0.000000 15.268713 4.944325 8.383606 9.373024 5.866575 7.039621 2.090715 10.724687 11.758822 11.204531 3.438434 4.672484 13.102736 12.607430 8.240561 13.474331 2.184254 3.863853 1.095323 3.305093 9.324954 11.607450 10.581663 13.922293 13.093405 6.179583 6.983994 2.546659 4.956403 0.000000 13.497276 5.872346 6.547963 8.434382 5.039572 6.427050 2.090529 9.481292 10.801692 9.428545 3.438417 4.756419 11.928163 10.700239 7.052585 11.864872 3.860662 2.183528 3.305715 1.095537 8.843744 11.046059 8.521257 12.929584 10.867702 4.599419 6.972584 4.954147 2.492808 4.173870 0.000000 C13H11ClN4O2 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 0 279.61769999999984 AuxInfo=1/0/N:13,14,9,10,17,18,19,20,11,16,8,12,15,1,7,4,5,6,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1/rA:31ClO1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s4;s8;s8;;s2s5s11;s9;s10;s3s4s6;s1s13s14;s11;s11;s7s17;s7s18;s4;s9;s10;s13;s14;s5;s6;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4215890 0.0788639 0.0747359 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= 10731 NPrTT= 55067 LenC2= 8293 LenP2D= 26467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.93018119543 -1329.58023726128 0.349943934151 -1330.20825546644 -0.628018205160 -1330.28097492441 -0.072719457975 -1330.30686981046 -0.025894886046 -1330.31006890781 -0.003199097350 -1330.31062012083 -0.000551213021 -1330.31065074103 -0.000030620201 -1330.31066590716 -0.000015166127 -1330.31067415135 -0.000008244196 -1330.31067117727 0.000002974088 -1330.31067475407 -0.000003576807 -1330.31067467028 0.000000083792 -1330.31067480653 -0.000000136249 -1330.31067481146 -0.000000004932 -1330.31067481166 -0.000000000197 -1330.31067481169 -0.000000000033 -1330.31067481167 0.000000000024 -1330.31067481 18 1.324978002199e+03 -5.975296857496e+03 1.893341982781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035458. 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= 26565 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= 1.21D-14 1.04D-09 XBig12= 8.66D+02 1.70D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.98D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.02D+00 1.58D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.91D-03 6.34D-03. 81 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 3.58D-07 7.47D-05. 23 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 3.28D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 5.40D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.475 6.617 181.784 1.734 0.885 70.994 601.511 29.396 423.921 4.760 2.109 103.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.500S 2017-12-17T19:43:15.000+01:00 -100.70612 -18.76551 -18.76128 -14.09572 -14.09140 -14.07148 -14.01660 -10.06515 -10.03171 -9.97930 -9.97203 -9.95902 -9.95532 -9.95269 -9.94366 -9.93420 -9.93332 -9.93323 -9.92918 -9.92201 -9.18512 -7.01090 -6.99712 -6.99684 -1.01927 -0.97940 -0.92743 -0.89743 -0.88158 -0.81815 -0.80340 -0.76782 -0.75545 -0.71204 -0.70306 -0.68710 -0.63418 -0.62221 -0.60060 -0.59225 -0.57991 -0.55233 -0.53845 -0.51398 -0.51082 -0.49331 -0.45334 -0.44476 -0.44424 -0.44189 -0.42918 -0.41227 -0.40872 -0.40486 -0.40246 -0.40096 -0.38620 -0.37354 -0.37279 -0.36063 -0.35091 -0.33847 -0.33418 -0.32733 -0.30297 -0.27295 -0.27270 -0.26949 -0.25933 -0.25640 -0.24944 -0.23669 -0.22275 -0.21780 -0.20209 -0.10806 -0.06818 -0.06040 -0.05872 -0.01888 -0.01843 -0.00410 0.01107 0.03263 0.06201 0.07417 0.07948 0.08445 0.09265 0.09418 0.12474 0.13233 0.13587 0.13863 0.13955 0.14379 0.14859 0.15587 0.16681 0.18158 0.19735 0.20153 0.20895 0.21982 0.23065 0.23551 0.24390 0.24472 0.25351 0.26544 0.26918 0.27538 0.28107 0.28242 0.28973 0.29809 0.30602 0.30693 0.31440 0.32803 0.32996 0.33915 0.33955 0.34495 0.35567 0.35853 0.35925 0.36529 0.37109 0.38412 0.38567 0.38797 0.39289 0.39877 0.40619 0.41007 0.41099 0.42034 0.42780 0.43259 0.44235 0.46518 0.46744 0.46979 0.48267 0.48697 0.50790 0.51863 0.54419 0.55188 0.57108 0.58416 0.59259 0.59529 0.59707 0.60345 0.61480 0.61700 0.62631 0.63907 0.65283 0.66987 0.68492 0.69131 0.72354 0.73549 0.74213 0.77023 0.77338 0.78146 0.78786 0.80361 0.82615 0.83412 0.85417 0.87744 0.89393 0.90931 0.92302 0.93046 0.93466 0.94011 0.96537 0.97509 1.00916 1.01866 1.02155 1.05519 1.06462 1.09017 1.11523 1.13946 1.17175 1.19018 1.21608 1.26963 1.27919 1.28613 1.32536 1.33706 1.41403 1.44655 1.47619 1.49526 1.66915 1.69114 5.87182 5.90311 5.90643 8.80228 22.25120 22.27040 22.36905 22.48777 22.49407 22.50528 22.55163 22.59461 22.60384 22.64786 22.67147 22.69950 22.75235 31.39981 31.46611 31.48811 31.49164 41.51791 41.53769 217.70395 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 N N 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 -0.057930 -0.322162 -0.324558 -0.476210 -0.333313 -0.371062 -0.000321 0.493505 -0.434488 -0.322534 0.292888 0.218883 -0.183160 -0.194801 0.316952 -0.122260 -0.277813 -0.287769 -0.322606 -0.333320 0.304465 0.225549 0.310917 0.256648 0.255780 0.359274 0.344729 0.275366 0.214055 0.248322 0.246975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N N C C C C C C C C C C C C C -0.057930 -0.322162 -0.324558 -0.171745 0.025961 -0.026334 -0.000321 0.493505 -0.208940 -0.011617 0.292888 0.218883 0.073487 0.060980 0.316952 -0.122260 -0.002447 -0.073714 -0.074284 -0.086345 0.00000 -2.31401532e-01 8.13936522e-01 -2.73976441e-02 3.86475425e+02 6.61682626e+00 1.81783513e+02 1.73434250e+00 8.85406730e-01 7.09938142e+01 -0.0023 -0.0021 -0.0006 1.4416 4.4661 5.7607 14.2142 24.3818 35.0142 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 10.3507 24.0409 34.9527 39.3167 64.2510 99.1518 111.6250 133.2994 154.5600 158.1530 214.0318 259.7101 270.1528 310.9427 318.3568 344.7196 362.1635 373.8444 411.7262 428.8399 456.4600 465.9853 505.3074 509.2991 579.3354 611.8801 622.0417 655.1100 660.0475 667.3747 674.4681 696.7591 703.2993 734.4333 746.7030 812.2169 830.8387 832.6508 845.1786 876.3718 888.5242 936.3496 959.8361 962.5732 979.5565 992.6790 993.4601 1006.8317 1058.2795 1072.6370 1077.1053 1093.3620 1117.6931 1171.0109 1187.3166 1220.2494 1226.3968 1262.8496 1281.8175 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