Gaussian 09 GINC-KIMIK2020 CBGUSER 000035490 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 382.52579999999983 0 1 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9351.inp" -scrdir="/scratch/" chk=000035490.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035490 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 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 18 18 20 21 22 24 24 24 23 23 23 19 12 12 13 19 26 17 19 30 17 21 17 22 21 22 15 14 16 15 25 18 20 27 20 28 29 23 24 31 32 33 1.8106 1.8083 1.8099 1.227 1.2547 1.2547 1.3953 1.4161 1.017 1.4149 1.4041 1.0162 1.3374 1.3427 1.3375 1.3428 1.3428 1.3428 1.4202 1.3949 1.3948 1.3947 1.088 1.3948 1.3948 1.0805 1.395 1.087 1.0862 1.4911 1.4905 1.0945 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 17 17 19 17 17 21 5 5 6 7 7 14 13 13 15 12 12 14 13 13 20 8 8 9 15 15 20 4 4 7 16 16 18 9 9 11 10 10 11 1 1 1 2 2 3 22 22 22 31 31 32 7 7 7 8 8 8 9 10 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 26 26 19 30 30 21 22 22 6 15 15 14 16 16 15 25 25 14 18 18 20 27 27 9 10 10 20 28 28 7 8 8 18 29 29 11 23 23 11 24 24 2 3 21 3 21 21 31 32 33 32 33 33 128.6171 115.4953 115.8876 127.9916 114.5337 117.4747 112.9128 112.9134 113.3647 122.0414 118.979 118.9796 120.0517 119.9576 119.9907 120.0043 118.7628 121.2328 120.0211 119.9781 120.0008 120.0121 124.5226 115.4653 116.2508 116.207 127.5421 120.004 122.0357 117.9603 124.701 125.3295 109.9695 119.988 120.0608 119.9511 126.6352 116.673 116.6918 126.6317 116.669 116.6992 105.575 107.8759 110.8253 105.7865 115.7345 110.6052 111.3636 110.0091 109.9837 108.3038 108.3136 108.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 26 26 13 13 26 26 19 19 30 30 17 17 30 30 21 21 17 17 22 22 17 17 22 22 21 21 5 5 6 6 7 7 16 16 7 7 14 14 13 13 25 25 12 12 14 14 13 13 27 27 15 15 28 28 9 9 9 11 11 11 10 10 10 11 11 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 19 19 19 19 17 17 17 17 19 19 19 19 17 17 21 21 17 17 22 22 21 21 22 22 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 14 16 14 16 4 8 4 8 9 10 9 10 4 7 4 7 8 10 11 23 8 9 11 24 9 23 10 24 14 18 14 18 15 25 15 25 20 27 20 27 12 18 12 18 20 28 20 28 18 29 18 29 16 29 16 29 1 2 3 1 2 3 31 32 33 31 32 33 179.975 0.0034 -0.016 -179.9876 0.0061 179.9969 179.9971 -0.0121 0.0922 -179.9525 -179.9518 0.0035 -0.002 -179.9927 -179.9569 0.0524 179.9172 -0.0323 0.0358 -179.9174 -179.9274 0.0221 -0.0132 179.9802 -0.029 179.9243 0.0165 -179.9769 -179.9146 0.01 0.0556 179.9801 -179.9811 -0.0028 -0.0095 179.9688 179.9859 -0.0287 0.0142 179.9997 179.9198 -0.0047 -0.058 -179.9825 -179.9103 0.0614 0.0142 179.9859 -0.0048 -179.9953 -179.9915 0.0179 -0.0095 179.9811 -179.9823 0.0083 -120.049 0.0992 120.3559 59.993 -179.8588 -59.6021 0.3898 120.478 -119.6938 -179.6161 -59.5279 60.3003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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= 15225 NPrTT= 76773 LenC2= 11172 LenP2D= 34057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.00891 0.01425 0.01479 0.01494 0.01559 0.01571 0.01596 0.01612 0.01638 0.01678 0.01754 0.01943 0.02032 0.02081 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02449 0.02459 0.02509 0.07338 0.07475 0.09587 0.11000 0.11346 0.13888 0.15833 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16117 0.18763 0.21767 0.22405 0.22809 0.23647 0.23795 0.24585 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25176 0.25277 0.25329 0.26903 0.29156 0.33184 0.33797 0.34285 0.34329 0.34352 0.34996 0.35146 0.35238 0.35559 0.36466 0.38819 0.42230 0.42814 0.43713 0.44787 0.44875 0.45026 0.45911 0.46383 0.46482 0.46855 0.47783 0.51193 0.52133 0.53762 0.56284 0.57040 0.57175 0.57762 0.76775 0.81493 0.91603 RFO step: Lambda=-1.13200237D-06. 1 2 3 0.00113554 0.00000121 0.00000000 0.00000077 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.52965 3.47097 3.52933 2.36406 2.43726 2.44302 2.68589 2.65899 1.93226 2.62715 2.69945 1.93745 2.58181 2.56366 2.60334 2.58012 2.57166 2.59802 2.80765 2.67745 2.69088 2.65853 2.06986 2.66589 2.66681 2.06170 2.66384 2.06393 2.06838 2.90402 2.83503 2.07707 2.08717 2.08735 2.21674 2.00119 2.06525 2.25316 1.93871 2.09132 1.98579 2.01654 2.01208 2.16466 2.05955 2.05897 2.03872 2.15684 2.08763 2.07685 2.13564 2.07069 2.06103 2.08146 2.14069 2.08690 2.08435 2.11194 2.12151 1.97409 2.18759 2.04998 2.09351 2.13970 2.18108 2.17862 1.92348 2.12433 2.07310 2.08576 2.20767 2.05751 2.01801 2.15671 2.07241 2.05407 1.90246 1.89882 1.89379 1.90245 1.97089 1.89430 1.93108 1.91946 1.91924 1.91737 1.91653 1.85885 3.14146 -0.00008 -0.00021 3.14144 0.00058 -3.14117 -3.14093 0.00050 0.00117 -3.14079 -3.14114 0.00009 0.00042 -3.14101 -3.14040 0.00135 -3.14150 0.00050 -0.00056 -3.14139 -3.14135 -0.00013 -0.00024 3.14136 0.00025 3.14109 0.00019 -3.14141 -3.14158 0.00000 0.00031 -3.14130 -3.14151 0.00005 0.00003 3.14159 3.14152 -0.00008 -0.00002 3.14156 3.14155 -0.00002 0.00000 -3.14158 -3.14158 0.00000 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14157 0.00003 -2.10900 0.00207 2.11347 1.03328 -3.13884 -1.02744 0.00611 2.12747 -2.11406 -3.13548 -1.01412 1.02754 0.00006 -0.00015 0.00006 0.00004 -0.00027 -0.00024 -0.00010 0.00005 0.00006 -0.00007 0.00004 -0.00001 -0.00038 0.00034 0.00011 -0.00016 -0.00017 0.00014 0.00005 -0.00003 -0.00001 0.00007 0.00003 -0.00002 0.00011 0.00004 0.00010 0.00004 0.00000 -0.00006 -0.00004 0.00005 0.00001 0.00002 -0.00009 0.00006 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00004 0.00009 -0.00004 -0.00005 0.00003 -0.00008 0.00005 0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00007 -0.00007 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00010 -0.00008 -0.00003 0.00004 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00012 -0.00011 0.00003 0.00002 -0.00003 0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00014 -0.00002 -0.00001 -0.00010 -0.00010 -0.00006 -0.00008 0.00000 0.00000 0.00001 -0.00002 -0.00010 0.00001 0.00003 -0.00011 -0.00006 0.00005 0.00003 -0.00003 -0.00009 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00019 0.00008 0.00011 -0.00002 0.00005 -0.00002 0.00003 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00020 -0.00028 0.00008 -0.00006 0.00000 0.00006 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00007 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00012 -0.00001 0.00012 -0.00007 0.00002 0.00005 -0.00005 -0.00004 0.00009 0.00004 0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00010 -0.00003 0.00005 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00023 0.00023 -0.00023 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00005 -0.00001 0.00002 0.00000 0.00004 0.00007 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00029 -0.00073 0.00031 0.00008 -0.00036 -0.00032 -0.00007 0.00008 0.00013 -0.00019 0.00007 -0.00001 -0.00075 0.00064 0.00029 -0.00036 -0.00036 0.00033 0.00025 -0.00009 0.00003 0.00012 0.00007 -0.00009 0.00025 0.00006 0.00021 0.00012 0.00000 -0.00018 -0.00014 0.00016 0.00004 0.00005 0.00004 0.00008 -0.00012 -0.00010 0.00002 0.00008 0.00009 0.00014 -0.00014 0.00037 -0.00016 -0.00021 -0.00014 -0.00001 0.00015 0.00000 -0.00021 0.00021 -0.00003 0.00009 -0.00006 -0.00012 0.00020 -0.00009 0.00038 -0.00029 -0.00009 0.00011 0.00010 -0.00021 0.00020 0.00024 -0.00044 -0.00009 0.00017 -0.00008 -0.00001 -0.00023 0.00024 0.00001 0.00052 -0.00053 0.00010 0.00007 -0.00013 0.00011 -0.00021 0.00006 -0.00019 -0.00011 -0.00003 0.00009 0.00008 0.00018 -0.00002 -0.00005 0.00000 -0.00002 -0.00035 0.00052 -0.00038 0.00049 -0.00017 0.00057 -0.00023 0.00051 0.00055 -0.00032 0.00061 -0.00026 0.00003 -0.00080 0.00143 -0.00157 -0.00086 -0.00009 0.00052 -0.00028 -0.00108 0.00187 0.00001 0.00079 -0.00006 -0.00007 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00109 0.00100 0.00105 -0.00159 -0.00169 -0.00163 0.00023 0.00014 0.00027 -0.00052 -0.00061 -0.00048 0.00026 -0.00087 0.00028 0.00008 -0.00047 -0.00042 -0.00013 -0.00001 0.00012 -0.00019 0.00008 -0.00002 -0.00084 0.00065 0.00032 -0.00047 -0.00041 0.00038 0.00028 -0.00013 -0.00006 0.00010 0.00005 -0.00011 0.00023 0.00007 0.00022 0.00011 -0.00002 -0.00022 -0.00012 0.00014 0.00003 0.00004 -0.00015 0.00016 -0.00001 -0.00013 0.00007 0.00006 0.00012 0.00009 -0.00013 0.00038 -0.00015 -0.00023 0.00006 -0.00028 0.00023 -0.00006 -0.00021 0.00027 -0.00001 0.00007 -0.00006 -0.00011 0.00026 -0.00015 0.00036 -0.00029 -0.00006 0.00015 0.00011 -0.00026 0.00008 0.00023 -0.00031 -0.00016 0.00018 -0.00003 -0.00006 -0.00028 0.00033 0.00005 0.00053 -0.00058 0.00009 0.00003 -0.00015 0.00010 -0.00010 0.00004 -0.00014 -0.00010 -0.00003 0.00005 0.00004 0.00019 -0.00002 -0.00005 0.00000 -0.00003 -0.00035 0.00051 -0.00037 0.00049 -0.00016 0.00056 -0.00022 0.00050 0.00055 -0.00031 0.00061 -0.00025 0.00003 -0.00079 0.00141 -0.00155 -0.00085 -0.00009 0.00051 -0.00028 -0.00106 0.00184 0.00001 0.00078 0.00017 0.00015 -0.00027 -0.00029 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00105 0.00098 0.00107 -0.00159 -0.00165 -0.00156 0.00022 0.00011 0.00027 -0.00052 -0.00062 -0.00046 3.52991 3.47010 3.52961 2.36413 2.43679 2.44260 2.68576 2.65898 1.93238 2.62696 2.69953 1.93743 2.58097 2.56431 2.60366 2.57964 2.57125 2.59840 2.80793 2.67732 2.69082 2.65863 2.06991 2.66578 2.66705 2.06177 2.66406 2.06404 2.06836 2.90380 2.83491 2.07721 2.08720 2.08739 2.21659 2.00135 2.06524 2.25304 1.93877 2.09138 1.98591 2.01663 2.01195 2.16504 2.05940 2.05875 2.03878 2.15655 2.08785 2.07679 2.13543 2.07096 2.06102 2.08153 2.14063 2.08679 2.08461 2.11179 2.12187 1.97379 2.18752 2.05013 2.09362 2.13943 2.18116 2.17885 1.92317 2.12417 2.07328 2.08573 2.20761 2.05724 2.01834 2.15676 2.07294 2.05349 1.90254 1.89885 1.89364 1.90255 1.97078 1.89434 1.93093 1.91936 1.91922 1.91742 1.91658 1.85905 3.14144 -0.00013 -0.00021 3.14141 0.00024 -3.14066 -3.14130 0.00100 0.00100 -3.14022 -3.14137 0.00059 0.00097 -3.14132 -3.13979 0.00111 -3.14147 -0.00029 0.00085 3.14025 3.14099 -0.00022 0.00027 3.14108 -0.00081 -3.14026 0.00020 -3.14062 -3.14141 0.00015 0.00004 -3.14158 -3.14154 0.00003 0.00003 -3.14159 3.14153 -0.00008 -0.00003 3.14154 3.14156 0.00000 -0.00001 -3.14157 -3.14158 0.00001 -0.00002 3.14157 0.00001 3.14159 -3.14156 0.00002 0.00001 -3.14156 -3.14158 0.00003 -2.10795 0.00305 2.11455 1.03169 -3.14050 -1.02900 0.00632 2.12758 -2.11378 -3.13600 -1.01475 1.02707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000067 0.003401 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072665e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 18 18 20 21 22 24 24 24 23 23 23 19 12 12 13 19 26 17 19 30 17 21 17 22 21 22 15 14 16 15 25 18 20 27 20 28 29 23 24 31 32 33 1.8678 1.8368 1.8676 1.251 1.2897 1.2928 1.4213 1.4071 1.0225 1.3902 1.4285 1.0253 1.3662 1.3566 1.3776 1.3653 1.3609 1.3748 1.4857 1.4168 1.424 1.4068 1.0953 1.4107 1.4112 1.091 1.4096 1.0922 1.0945 1.5367 1.5002 1.0991 1.1045 1.1046 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 19 17 17 19 17 17 21 5 5 6 7 7 14 13 13 15 12 12 14 13 13 20 8 8 9 15 15 20 4 4 7 16 16 18 9 9 11 10 10 11 1 1 1 2 2 3 22 22 22 31 31 32 7 7 7 8 8 8 9 10 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 26 26 19 30 30 21 22 22 6 15 15 14 16 16 15 25 25 14 18 18 20 27 27 9 10 10 20 28 28 7 8 8 18 29 29 11 23 23 11 24 24 2 3 21 3 21 21 31 32 33 32 33 33 127.0099 114.6598 118.3304 129.0966 111.0797 119.8237 113.7774 115.5393 115.2836 124.0258 118.0037 117.9705 116.8102 123.5776 119.6122 118.9949 122.363 118.642 118.0886 119.259 122.6525 119.5703 119.4244 121.0053 121.5537 113.1069 125.3394 117.4552 119.9493 122.5955 124.9667 124.8258 110.2075 121.7149 118.7799 119.5052 126.49 117.8867 115.6233 123.5704 118.7403 117.6893 109.0027 108.7944 108.5064 109.0024 112.9235 108.5353 110.6425 109.977 109.9645 109.8573 109.8094 106.5044 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 19 19 26 26 13 13 26 26 19 19 30 30 17 17 30 30 21 21 17 17 22 22 17 17 22 22 21 21 5 5 6 6 7 7 16 16 7 7 14 14 13 13 25 25 12 12 14 14 13 13 27 27 15 15 28 28 9 9 9 11 11 11 10 10 10 11 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 13 13 13 13 19 19 19 19 17 17 17 17 19 19 19 19 17 17 21 21 17 17 22 22 21 21 22 22 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 14 16 14 16 4 8 4 8 9 10 9 10 4 7 4 7 8 10 11 23 8 9 11 24 9 23 10 24 14 18 14 18 15 25 15 25 20 27 20 27 12 18 12 18 20 28 20 28 18 29 18 29 16 29 16 29 1 2 3 1 2 3 31 32 33 31 32 179.9925 -0.0045 -0.012 179.991 0.0333 -179.9758 -179.9621 0.0288 0.0669 -179.9538 -179.9743 0.005 0.0242 -179.9668 -179.9315 0.0775 -179.9948 0.0286 -0.0322 180.0116 180.014 -0.0076 -0.0135 179.9867 0.0142 -180.0288 0.0107 -179.9895 -179.9992 0.0 0.0178 -179.983 -179.9952 0.0028 0.0019 -180.0001 179.9957 -0.0048 -0.0012 179.9983 179.9978 -0.0014 -0.0003 -179.9995 -179.9991 0.0001 0.0001 179.9993 -0.0001 179.9999 -179.9996 0.0004 0.0006 -179.9993 -179.9986 0.0015 -120.8366 0.1184 121.0931 59.2024 -179.8426 -58.8679 0.3499 121.8949 -121.1265 -179.6499 -58.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.52579999999983 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882149 0.000000 2.926735 2.885566 0.000000 5.852834 3.938041 5.856146 0.000000 13.352717 11.392788 13.354373 7.606687 0.000000 12.673876 11.024118 12.672625 7.089405 2.195283 0.000000 7.736153 6.199098 7.735031 2.342883 5.963906 4.996650 0.000000 5.928426 4.971988 5.925054 2.338669 8.260115 7.117652 2.309759 0.000000 3.719056 2.910827 3.717673 2.741374 10.109561 9.241449 4.250711 2.337684 0.000000 5.105386 5.217905 5.097931 4.296848 10.493980 9.159912 4.611977 2.337209 2.399509 0.000000 3.125550 4.036423 3.116380 5.132017 12.288919 11.199290 6.330546 4.084124 2.399558 2.399523 0.000000 12.399239 10.557402 12.399587 6.681353 1.254734 1.254750 4.855090 7.121035 9.068268 9.313937 11.182316 0.000000 8.721607 6.908375 8.722108 2.986545 4.721591 4.122311 1.395296 3.668891 5.387977 5.992683 7.597525 3.714559 0.000000 10.033710 8.297728 10.033191 4.366650 3.569942 2.728125 2.417051 4.694394 6.641577 6.927781 8.745683 2.438053 1.394948 0.000000 11.077428 9.163462 11.078242 5.322418 2.306080 2.306101 3.691212 5.999580 7.803720 8.274348 9.997802 1.420198 2.415946 1.394686 0.000000 8.573093 6.459155 8.576446 2.834489 4.940914 4.941426 2.415802 4.341120 5.544578 6.656309 7.901493 4.209798 1.394828 2.415904 2.789601 0.000000 4.751091 4.245137 4.746849 2.986763 9.650569 8.531481 3.686967 1.414947 1.337419 1.337514 2.669178 8.525557 5.001742 6.092955 7.374036 5.492511 0.000000 10.960843 8.829655 10.963810 5.238552 2.727296 3.569740 4.184977 6.432636 7.912585 8.766863 10.230627 2.437647 2.789682 2.415799 1.394827 2.415846 7.715288 0.000000 6.354390 4.833245 6.354269 1.226955 7.249258 6.405146 1.416114 1.404095 2.872278 3.681940 5.070858 6.196027 2.533495 3.771024 4.946339 2.977379 2.533652 5.187672 0.000000 9.774063 7.539029 9.778430 4.158740 4.121515 4.721718 3.690527 5.727489 6.894237 8.048524 9.268427 3.714331 2.416022 2.789754 2.416078 1.394785 6.886300 1.394963 4.371636 0.000000 2.724220 2.799104 2.719992 4.029835 11.452192 10.555300 5.576287 3.529784 1.342737 2.680994 1.342807 10.406638 6.730602 7.976709 9.146404 6.856297 2.233819 9.239218 4.211259 8.187690 0.000000 4.343088 5.037337 4.333493 5.145778 11.771204 10.488654 5.838662 3.529538 2.681061 1.342764 1.342781 10.607662 7.192914 8.201263 9.525459 7.726279 2.233929 9.934301 4.764271 9.119791 2.244180 0.000000 1.810634 1.808346 1.809859 4.606731 12.209184 11.529588 6.540466 4.750842 2.413247 4.172073 2.413548 11.247186 7.532636 8.862300 9.915782 7.397929 3.604244 9.813765 5.126153 8.632024 1.491079 3.613317 0.000000 5.280214 6.402409 5.268346 6.575574 12.844636 11.397482 7.015082 4.749847 4.171569 2.412722 2.413127 11.643555 8.400956 9.292124 10.655223 9.055722 3.603781 11.178652 6.078345 10.449802 3.612841 1.490507 4.826651 0.000000 10.317205 8.797926 10.314999 4.877352 3.933650 2.446113 2.629514 4.673184 6.832702 6.734367 8.753473 2.686124 2.142492 1.088017 2.168541 3.393447 6.086236 3.409984 4.044347 3.877588 8.132888 8.055851 9.161087 9.012945 0.000000 8.168312 6.889122 8.165156 3.201124 6.078710 4.760913 1.017010 2.374418 4.620254 4.439996 6.443086 4.879784 2.050065 2.548112 3.936874 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0.49530 0.18176 0.51002 0.23900 0.50691 0.23898 0.50689 0.23899 -2.5715 -3.2561 -0.0051 4.1491 -209.5001 -149.5051 -156.9710 27.5882 0.0077 0.0098 -37.5080 22.4870 15.0211 27.5882 0.0077 0.0098 -33.2615 -117.7627 0.1372 101.1656 -2.9589 -0.0480 97.8504 -44.8319 0.0816 -0.0404 -22156.6384 -2687.3239 -464.9640 1521.7964 -0.8982 788.5637 0.0852 -0.6224 0.1292 -3466.2732 -3051.4912 -552.5617 0.2667 -0.2225 163.1728 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 0 382.52579999999983 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016052 0.000000 3.037193 3.015907 0.000000 6.173709 4.213129 6.180061 0.000000 13.754492 11.845474 13.759796 7.716107 0.000000 12.891878 11.329082 12.895507 7.119262 2.280514 0.000000 7.958356 6.439565 7.962537 2.358491 6.041914 4.992455 0.000000 6.045005 5.088570 6.047885 2.376275 8.347979 7.102222 2.325729 0.000000 3.793789 2.928423 3.796259 2.896152 10.330865 9.342484 4.367336 2.405663 0.000000 5.142307 5.269323 5.142221 4.356290 10.508897 9.043412 4.584534 2.309511 2.437584 0.000000 3.131364 4.072885 3.128450 5.297249 12.436073 11.190057 6.394188 4.108651 2.426559 2.414576 0.000000 12.727889 10.945142 12.732638 6.753642 1.289744 1.292788 4.897174 7.168734 9.242032 9.283481 11.273480 0.000000 8.997075 7.190744 9.002295 2.981612 4.812792 4.172916 1.421314 3.704609 5.521639 5.991449 7.694029 3.782109 0.000000 10.288445 8.589440 10.293010 4.376320 3.639599 2.756262 2.417470 4.709120 6.764397 6.883669 8.804375 2.480905 1.416845 0.000000 11.392016 9.509598 11.397332 5.348009 2.381243 2.383373 3.708361 6.032092 7.953826 8.251763 10.091752 1.485744 2.432906 1.406833 0.000000 8.980674 6.846496 8.987411 2.896930 5.032709 5.017417 2.507281 4.448851 5.760763 6.747135 8.109601 4.288065 1.423953 2.455385 2.802405 0.000000 4.835403 4.290249 4.837287 3.020081 9.720186 8.489211 3.680780 1.390229 1.366235 1.377628 2.721242 8.552361 5.013544 6.085219 7.386508 5.582796 0.000000 11.413091 9.289317 11.419590 5.339448 2.782341 3.655969 4.275053 6.544749 8.154918 8.842171 10.442236 2.499290 2.855236 2.472035 1.410730 2.463770 7.813994 0.000000 6.597067 5.061602 6.601771 1.251005 7.328762 6.395041 1.407075 1.428486 3.006537 3.696316 5.175529 6.236890 2.531339 3.762434 4.956372 3.056491 2.545206 5.277584 0.000000 10.255214 8.007898 10.262415 4.256764 4.190035 4.793836 3.776652 5.843293 7.143624 8.147639 9.509913 3.775438 2.450005 2.820480 2.410598 1.411217 6.993878 1.409643 4.463758 0.000000 2.769917 2.816751 2.770269 4.218861 11.680445 10.639534 5.690913 3.586031 1.356632 2.712607 1.360863 10.579694 6.874434 8.099508 9.305461 7.102359 2.280709 9.507762 4.352059 8.475298 0.000000 4.377888 5.122653 4.375651 5.294942 11.845434 10.407841 5.870457 3.551435 2.759023 1.365339 1.374815 10.630015 7.255688 8.211609 9.564586 7.899425 2.320314 10.088936 4.850544 9.309901 2.310890 0.000000 1.867811 1.836758 1.867641 4.900351 12.591539 11.756057 6.763626 4.883733 2.480370 4.248955 2.454036 11.566797 7.793399 9.111525 10.212346 7.768131 3.701584 10.227807 5.364471 9.063772 1.536741 3.706204 0.000000 5.292891 6.491899 5.288834 6.721983 12.858162 11.247781 7.027343 4.775880 4.259172 2.466717 2.461230 11.606998 8.442433 9.265740 10.653319 9.211032 3.705602 11.296758 6.156616 10.613358 3.686106 1.500235 4.914253 0.000000 10.555858 9.089699 10.559347 4.924731 3.936517 2.380873 2.666414 4.721475 6.977338 6.706098 8.813705 2.654506 2.206489 1.095323 2.157815 3.464945 6.109038 3.445400 4.072388 3.914952 8.264074 8.066060 9.410394 8.979235 0.000000 8.369062 7.123236 8.371936 3.242638 6.094238 4.685800 1.022506 2.426070 4.754496 4.425644 6.504574 4.858542 2.068422 2.509481 3.912172 3.379570 3.806744 4.761176 2.095448 4.518407 5.999893 5.776794 7.223441 6.767769 2.310003 0.000000 8.106282 5.842294 8.113730 2.179010 6.102713 6.082441 2.755960 4.186395 5.066640 6.395720 7.475673 5.379022 2.178157 3.440523 3.893397 1.091006 5.123041 3.452864 2.761792 2.183580 6.368191 7.432203 6.886658 8.822015 4.368848 3.756919 0.000000 12.399678 10.206635 12.406491 6.360953 2.448954 3.987538 5.366244 7.635848 9.205842 9.934212 11.513576 2.704874 3.947085 3.451356 2.172887 3.464687 8.898397 1.092184 6.358139 2.199711 10.554656 11.178271 11.224453 12.388916 4.326458 5.826220 4.372072 0.000000 10.436469 8.028171 10.444535 4.679234 4.858973 5.770634 4.663706 6.553503 7.561885 8.824087 9.975102 4.663482 3.435798 3.914961 3.408078 2.162607 7.592687 2.169074 5.133075 1.094540 8.849614 9.910252 9.266044 11.273511 5.009491 5.488071 2.500292 2.537277 0.000000 6.765555 6.058679 6.767711 3.272615 8.212321 6.727237 2.462425 1.025255 3.258597 2.320487 4.533319 6.974464 3.877539 4.610419 6.000719 4.882353 2.002292 6.718763 2.132714 6.216312 4.281467 3.682210 5.689620 4.655350 4.385668 2.118203 4.825375 7.805835 7.039816 0.000000 6.261165 7.272052 6.260885 6.900723 12.444760 10.704614 6.829212 4.729057 4.767043 2.549818 3.380493 11.171636 8.248836 8.925141 10.329582 9.160708 3.920786 11.093358 6.155321 10.536761 4.460231 2.149755 5.814315 1.099137 8.519410 6.417579 8.898519 12.180186 11.281287 4.374601 0.000000 5.054100 6.734956 5.553790 7.300656 13.542276 11.945734 7.707016 5.454942 4.747172 3.200838 2.748908 12.296862 9.109934 9.953552 11.332550 9.839198 4.341236 11.951537 6.800622 11.240682 4.021863 2.145408 5.078991 1.104480 9.681057 7.473225 9.414587 13.040888 11.873255 5.378058 1.803525 0.000000 5.568312 6.737380 5.055199 7.297841 13.533875 11.936002 7.700332 5.449512 4.746846 3.196334 2.754010 12.288202 9.103448 9.945679 11.324931 9.834290 4.337945 11.945180 6.795824 11.235621 4.025020 2.145323 5.084365 1.104579 9.672044 7.465029 9.411028 13.034539 11.869177 5.370911 1.803076 1.770068 0.000000 0.4276162 0.0621974 0.0562687 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= 254 257 257 257 257 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 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= 15225 NPrTT= 76773 LenC2= 11072 LenP2D= 33576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 254 254 255 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2394.85409384233 -2394.14098527141 0.713108570922 -2394.98004315046 -0.839057879054 -2395.25818263591 -0.278139485443 -2395.25392336778 0.004259268127 -2395.25574968268 -0.001826314900 -2395.41906043842 -0.163310755736 -2395.42336200536 -0.004301566943 -2395.42523905322 -0.001877047863 -2395.42541366150 -0.000174608273 -2395.42544532751 -0.000031666014 -2395.42541969675 0.000025630758 -2395.42541660351 0.000003093246 -2395.42542029415 -0.000003690648 -2395.42542009613 0.000000198023 -2395.42542059072 -0.000000494585 -2395.42542072966 -0.000000138948 -2395.42542073205 -0.000000002391 -2395.42542073239 -0.000000000331 -2395.42542073235 0.000000000038 -2395.42542073242 -0.000000000069 -2395.42542073 21 2.388836625211e+03 -1.034797408129e+04 3.215203443825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737680. IVT= 260572 IEndB= 260572 NGot= 939524096 MDV= 143118869 LenX= 143118869 LenY= 143038904 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01172408e+00 -1.28106068e+00 -2.01192346e-03 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 17 17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015701038 -0.005622136 0.023610236 0.021727232 0.010187927 -0.000293940 -0.015759320 -0.005291623 -0.023687965 -0.006250294 0.033490814 0.000054163 0.039557594 0.031165231 0.000048024 -0.008668028 -0.052255578 -0.000068375 -0.013298490 -0.018376682 -0.000019353 -0.019475315 -0.013895008 0.000066863 -0.009439230 0.015648550 0.000024074 0.008765714 -0.012722842 -0.000034701 -0.011649878 0.009267611 0.000008490 0.003021756 -0.000484350 -0.000002713 -0.012360130 0.007528648 0.000039476 -0.003431554 -0.018631716 -0.000028391 -0.026023833 0.015627806 0.000043805 0.001834738 0.030389240 -0.000001737 0.060714341 0.008214514 -0.000081457 0.014985083 0.019688995 0.000027276 0.017471766 -0.013528259 -0.000053362 0.002830600 -0.003974451 -0.000023147 0.005832846 0.012763543 0.000198800 -0.021307385 -0.040054525 0.000113828 -0.005559373 0.020906144 0.000091302 0.001546391 -0.007267777 0.000136035 0.005461629 -0.005198800 -0.000007475 0.003155728 -0.005266256 -0.000013156 -0.011233679 -0.005140022 0.000013791 0.007100174 -0.003677940 -0.000006607 -0.000244569 0.004896496 -0.000001482 -0.003990393 -0.008104326 0.000002044 0.003873162 -0.001751412 -0.000027076 -0.006767320 0.000776995 0.003136117 -0.006718924 0.000691190 -0.003263387 0.060714341 0.014655216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2395.45263706229 -2395.45343935288 -0.000802290589 -2395.45335514392 0.000084208959 -2395.45346289835 -0.000107754425 -2395.45345751069 0.000005387652 -2395.45343801932 0.000019491376 -2395.45345801092 -0.000019991605 -2395.45345905887 -0.000001047943 -2395.45345914600 -0.000000087138 -2395.45345923497 -0.000000088966 -2395.45345923761 -0.000000002638 -2395.45345923776 -0.000000000156 -2395.45345923795 -0.000000000187 -2395.45345923790 0.000000000045 -2395.45345924 14 2.387229593074e+03 -1.025281645312e+04 3.168745070017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737680. IVT= 260572 IEndB= 260572 NGot= 939524096 MDV= 143118869 LenX= 143118869 LenY= 143038904 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74388 1.22396 0.97497 1.01104 1.09615 0.91203 1.79533 1.80357 1.78748 0.22801 0.22714 0.22885 0.82774 0.93514 0.72559 0.79641 0.95173 0.62520 0.74388 1.22395 0.97518 1.01030 1.10193 0.90133 1.79567 1.78762 1.80310 0.22766 0.22862 0.22700 0.83576 0.73006 0.93122 0.75609 0.63722 0.92743 0.74388 1.22396 0.97497 1.01104 1.09617 0.91199 1.79524 1.80358 1.78757 0.22802 0.22714 0.22884 0.82652 0.93526 0.72675 0.79461 0.95169 0.62685 1.13254 0.85914 0.97930 0.85420 1.30609 1.03299 1.04010 0.40561 0.20771 0.37810 1.13277 0.85881 0.99239 0.93045 0.98573 1.26307 1.03525 0.24099 0.39122 0.36747 1.13276 0.85883 0.99104 0.93025 1.36533 0.87966 1.04121 0.44998 0.18789 0.37317 1.15910 0.83117 0.81897 0.75274 0.96054 0.97844 1.18982 0.13876 0.18660 0.49166 1.15913 0.83114 0.82643 0.72965 0.96338 0.99119 1.17422 0.15254 0.13789 0.47325 1.15977 0.83020 0.89609 0.73762 0.97644 1.09035 0.86228 -0.03304 0.16319 0.27411 1.15976 0.83028 0.88987 0.74037 0.98644 1.07076 0.87413 0.03696 0.20286 0.30576 1.15978 0.83022 0.89364 0.74527 1.15205 0.91596 0.85862 0.28747 -0.14948 0.27686 1.15967 0.83046 0.89521 0.64832 0.98579 0.96141 0.95951 0.13615 0.09161 0.31284 1.17439 0.81409 0.76680 0.30034 0.83604 0.92902 0.80621 -0.12643 -0.24182 0.19998 1.17429 0.81403 0.74470 0.60130 0.90398 0.95261 0.78636 0.17935 0.20109 0.23598 1.17440 0.81397 0.77046 0.34910 0.82655 0.90283 0.84227 -0.13923 -0.19003 0.22160 1.17437 0.81406 0.75599 0.57171 0.96845 0.90364 0.74416 0.09553 0.09039 0.22035 1.17438 0.81426 0.78417 0.23485 0.86263 0.89320 0.78593 0.01351 0.21451 0.17706 1.17437 0.81408 0.75471 0.56252 0.96548 0.90141 0.75198 0.15833 0.08754 0.21614 1.17446 0.81438 0.79150 0.12193 0.84213 0.86117 0.79252 0.14331 0.03637 0.14617 1.17441 0.81410 0.75619 0.54648 0.91001 0.95302 0.74353 -0.09286 0.12687 0.23941 1.17443 0.81413 0.78263 0.26051 0.88111 0.89274 0.76349 0.07058 -0.15544 0.21764 1.17454 0.81409 0.79209 0.31928 0.87069 0.92303 0.71348 0.13097 -0.01003 0.19152 1.17480 0.81363 0.69601 1.17097 0.79451 0.84643 0.75322 0.18601 0.17176 0.16847 1.17416 0.81430 0.72719 0.71333 0.93307 0.87898 0.93719 0.19226 0.15908 0.21232 0.50558 0.21451 0.49736 0.19416 0.50354 0.18010 0.50614 0.20401 0.51319 0.24309 0.48767 0.17911 0.50716 0.24493 0.50223 0.24412 0.50219 0.24423 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 Cl Cl O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H 0.105774 0.155985 0.105946 -0.195762 -0.198163 -0.210091 -0.507795 -0.438828 0.042993 -0.097187 0.029604 0.019030 0.541404 -0.593687 0.428082 -0.338658 0.045488 -0.386581 0.276078 -0.171138 0.298184 0.080351 -0.775821 -0.741873 0.279905 0.308481 0.316358 0.289853 0.243716 0.333223 0.247906 0.253648 0.253577 0.00000 -5.72187347e-01 -1.24526792e+00 4.21252297e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4544 -3.1652 0.0011 3.4833 -208.0104 -150.0583 -158.0454 30.3613 0.0240 0.0052 -35.9724 21.9798 13.9926 30.3613 0.0240 0.0052 54.3142 -116.1296 0.2045 104.9777 6.1522 0.1947 106.8669 -44.2670 0.0815 -0.0452 -23052.8101 -2694.5813 -489.8721 1745.5194 0.0028 887.2739 0.3472 -1.1426 0.5235 -3636.6627 -3238.7626 -564.0624 0.1951 -0.0985 184.8740 0 -2395.4534592 4.7E-9 1.325E-4 -26.744586,16.3414074,10.4031785,22.5728987,0.0178783,0.0038348 C01 [X(C12H9Cl3N6O3)] -0.5721873 -1.2452679 0.0004213 @ -0.000029368 -0.000016403 0.000052906 -0.000067424 -0.000133633 0.000003178 -0.000035562 -0.000004028 -0.000053914 0.000043370 0.000049465 0.000014554 -0.000263545 -0.000076748 0.000013037 -0.000026685 0.000249356 0.000014776 0.000126361 0.000024344 0.000006332 -0.000036366 -0.000146997 0.000020899 0.000478288 -0.000348797 0.000057785 -0.000207150 -0.000025252 -0.000005876 -0.000009627 0.000219952 0.000034222 0.000330067 -0.000202044 -0.000039791 0.000007426 -0.000055667 0.000002199 -0.000042448 0.000023462 0.000001462 0.000052357 0.000085613 0.000008187 -0.000164307 -0.000112832 0.000000156 -0.000017269 0.000515811 -0.000034606 0.000008400 -0.000150076 0.000002887 -0.000090738 0.000109901 -0.000030396 0.000013875 0.000153539 -0.000000387 -0.000496855 -0.000097768 -0.000130762 0.000340203 -0.000251136 0.000054929 0.000177230 0.000104993 0.000026877 -0.000114128 0.000092813 -0.000016960 -0.000038670 -0.000023354 0.000000078 -0.000012693 -0.000059937 -0.000001237 -0.000016642 0.000043744 -0.000000570 0.000023710 0.000046854 -0.000000232 0.000018051 -0.000000065 -0.000000118 -0.000008890 0.000005815 0.000000886 0.000050041 -0.000032141 -0.000001287 0.000007165 0.000007890 0.000022124 0.000001822 0.000003327 -0.000021338 382.52579999999983 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000035490 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H9Cl3N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.52579999999983 0 1 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4296.inp" -scrdir="/scratch/" chk=000035490-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 000035490 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 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000557 0.000133 0.031633 0.009438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.544637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.3884301044 282 648 282 99 99 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 0 382.52579999999983 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016052 0.000000 3.037193 3.015907 0.000000 6.173708 4.213129 6.180061 0.000000 13.754491 11.845475 13.759797 7.716107 0.000000 12.891878 11.329082 12.895506 7.119263 2.280514 0.000000 7.958355 6.439564 7.962536 2.358491 6.041915 4.992456 0.000000 6.045005 5.088570 6.047885 2.376275 8.347979 7.102222 2.325729 0.000000 3.793788 2.928423 3.796258 2.896152 10.330865 9.342484 4.367336 2.405664 0.000000 5.142306 5.269322 5.142220 4.356289 10.508897 9.043412 4.584534 2.309511 2.437584 0.000000 3.131363 4.072885 3.128449 5.297248 12.436074 11.190057 6.394187 4.108652 2.426559 2.414576 0.000000 12.727889 10.945143 12.732638 6.753643 1.289744 1.292788 4.897174 7.168735 9.242033 9.283482 11.273480 0.000000 8.997074 7.190744 9.002294 2.981612 4.812793 4.172916 1.421314 3.704609 5.521639 5.991448 7.694029 3.782110 0.000000 10.288445 8.589440 10.293010 4.376320 3.639599 2.756262 2.417471 4.709120 6.764398 6.883670 8.804375 2.480905 1.416845 0.000000 11.392015 9.509598 11.397331 5.348009 2.381243 2.383373 3.708361 6.032092 7.953826 8.251763 10.091752 1.485744 2.432906 1.406833 0.000000 8.980673 6.846495 8.987411 2.896930 5.032709 5.017417 2.507281 4.448851 5.760763 6.747134 8.109601 4.288065 1.423954 2.455385 2.802406 0.000000 4.835402 4.290249 4.837286 3.020081 9.720187 8.489211 3.680780 1.390229 1.366236 1.377627 2.721242 8.552362 5.013544 6.085220 7.386508 5.582796 0.000000 11.413090 9.289317 11.419590 5.339448 2.782341 3.655968 4.275053 6.544749 8.154919 8.842171 10.442236 2.499289 2.855236 2.472034 1.410729 2.463770 7.813994 0.000000 6.597066 5.061602 6.601771 1.251005 7.328762 6.395041 1.407075 1.428486 3.006537 3.696315 5.175529 6.236890 2.531339 3.762434 4.956372 3.056491 2.545206 5.277584 0.000000 10.255213 8.007897 10.262415 4.256764 4.190035 4.793836 3.776652 5.843293 7.143624 8.147639 9.509913 3.775438 2.450005 2.820480 2.410598 1.411217 6.993878 1.409643 4.463758 0.000000 2.769917 2.816751 2.770268 4.218860 11.680445 10.639534 5.690913 3.586031 1.356631 2.712607 1.360863 10.579694 6.874434 8.099508 9.305461 7.102359 2.280709 9.507762 4.352059 8.475297 0.000000 4.377887 5.122653 4.375650 5.294942 11.845434 10.407841 5.870457 3.551435 2.759024 1.365339 1.374815 10.630015 7.255689 8.211610 9.564587 7.899425 2.320314 10.088937 4.850545 9.309901 2.310890 0.000000 1.867811 1.836758 1.867641 4.900350 12.591538 11.756057 6.763625 4.883733 2.480369 4.248954 2.454035 11.566797 7.793399 9.111525 10.212346 7.768130 3.701583 10.227806 5.364470 9.063772 1.536740 3.706203 0.000000 5.292890 6.491899 5.288833 6.721982 12.858162 11.247781 7.027342 4.775880 4.259172 2.466717 2.461229 11.606999 8.442433 9.265741 10.653319 9.211032 3.705601 11.296758 6.156616 10.613358 3.686106 1.500234 4.914252 0.000000 10.555857 9.089699 10.559347 4.924732 3.936518 2.380873 2.666415 4.721475 6.977338 6.706099 8.813706 2.654506 2.206489 1.095323 2.157815 3.464945 6.109039 3.445400 4.072388 3.914952 8.264074 8.066061 9.410394 8.979235 0.000000 8.369061 7.123236 8.371935 3.242637 6.094239 4.685801 1.022506 2.426069 4.754496 4.425644 6.504574 4.858543 2.068422 2.509482 3.912173 3.379570 3.806744 4.761176 2.095447 4.518407 5.999892 5.776794 7.223440 6.767768 2.310003 0.000000 8.106281 5.842294 8.113731 2.179011 6.102713 6.082441 2.755960 4.186396 5.066641 6.395720 7.475673 5.379023 2.178158 3.440523 3.893397 1.091005 5.123042 3.452864 2.761793 2.183580 6.368191 7.432203 6.886658 8.822015 4.368848 3.756920 0.000000 12.399677 10.206635 12.406491 6.360953 2.448954 3.987538 5.366244 7.635848 9.205843 9.934212 11.513576 2.704873 3.947085 3.451356 2.172887 3.464687 8.898397 1.092184 6.358139 2.199711 10.554656 11.178271 11.224452 12.388916 4.326458 5.826220 4.372071 0.000000 10.436468 8.028171 10.444534 4.679234 4.858972 5.770633 4.663705 6.553503 7.561885 8.824086 9.975102 4.663482 3.435798 3.914960 3.408077 2.162606 7.592687 2.169074 5.133074 1.094539 8.849614 9.910252 9.266043 11.273510 5.009491 5.488070 2.500291 2.537277 0.000000 6.765555 6.058679 6.767711 3.272615 8.212321 6.727236 2.462424 1.025255 3.258598 2.320488 4.533320 6.974464 3.877538 4.610418 6.000719 4.882353 2.002293 6.718763 2.132714 6.216312 4.281468 3.682211 5.689620 4.655350 4.385667 2.118202 4.825375 7.805835 7.039815 0.000000 6.261165 7.272052 6.260884 6.900722 12.444760 10.704614 6.829212 4.729056 4.767043 2.549818 3.380493 11.171636 8.248835 8.925141 10.329582 9.160708 3.920786 11.093358 6.155320 10.536760 4.460231 2.149754 5.814315 1.099137 8.519410 6.417579 8.898520 12.180186 11.281287 4.374601 0.000000 5.054100 6.734956 5.553789 7.300656 13.542276 11.945735 7.707016 5.454942 4.747172 3.200838 2.748908 12.296863 9.109934 9.953553 11.332550 9.839198 4.341235 11.951537 6.800622 11.240682 4.021863 2.145407 5.078991 1.104481 9.681058 7.473225 9.414587 13.040888 11.873255 5.378059 1.803525 0.000000 5.568311 6.737380 5.055199 7.297840 13.533876 11.936002 7.700331 5.449512 4.746845 3.196334 2.754010 12.288202 9.103447 9.945680 11.324931 9.834289 4.337945 11.945179 6.795823 11.235621 4.025020 2.145322 5.084365 1.104579 9.672044 7.465029 9.411028 13.034539 11.869176 5.370911 1.803076 1.770067 0.000000 C12H9Cl3N6O3 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 0 382.52579999999983 AuxInfo=1/0/N:24,20,16,18,14,22,13,15,21,17,19,23,1,2,3,11,10,7,9,8,12,4,5,6/E:(13,14,15)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,22.1,23.1,24.1/rA:33ClClClO1O1O1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s5s6;s7;s13;s12s14;s13;s8s9s10;s15;s4s7s8;s16s18;s9s11;s10s11;s1s2s3s21;s22;s14;s7;s16;s18;s20;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276163 0.0621974 0.0562687 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= 15225 NPrTT= 76773 LenC2= 11072 LenP2D= 33576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 254 254 255 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2394.86715578686 -2394.00353970556 0.863616081307 -2394.98716921252 -0.983629506968 -2395.25327861135 -0.266109398830 -2395.20324696127 0.050031650084 -2395.21350819356 -0.010261232288 -2395.44385580370 -0.230347610144 -2395.44938925364 -0.005533449934 -2395.45292339561 -0.003534141973 -2395.45325210468 -0.000328709069 -2395.45330748279 -0.000055378112 -2395.45331341524 -0.000005932450 -2395.45350878094 -0.000195365699 -2395.45350517440 0.000003606539 -2395.45350949418 -0.000004319782 -2395.45350877559 0.000000718594 -2395.45350963917 -0.000000863583 -2395.45350970206 -0.000000062892 -2395.45350970542 -0.000000003359 -2395.45350970550 -0.000000000081 -2395.45350970551 -0.000000000004 -2395.45350970556 -0.000000000053 -2395.45350971 22 2.387229362649e+03 -1.025281606210e+04 3.168744759641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738136. IVT= 261028 IEndB= 261028 NGot= 939524096 MDV= 143118413 LenX= 143118413 LenY= 143038448 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= 39903 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807487382. 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= 39903 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= 1.81D-14 1.00D-09 XBig12= 8.38D+02 1.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 5.05D+02 6.70D+00. 99 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.65D+00 2.30D-01. 99 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.67D-03 6.45D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.77D-06 1.13D-04. 37 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.41D-10 2.56D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.32D-14 6.06D-08. 2 vectors produced by pass 7 Test12= 1.81D-14 1.00D-09 XBig12= 1.91D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.288 23.285 232.982 0.028 -0.085 113.673 632.650 49.966 527.736 0.062 -0.300 200.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2967.300S Fri May 5 14:46:22 2017 -100.72545 -100.72545 -100.72479 -18.81098 -18.81048 -18.77641 -14.22141 -14.08968 -14.08518 -14.04949 -14.04907 -14.04177 -10.08831 -10.07968 -10.06104 -10.03436 -10.02368 -9.99989 -9.98969 -9.95333 -9.94515 -9.94430 -9.94091 -9.91957 -9.20403 -9.20402 -9.20347 -7.03086 -7.03086 -7.03054 -7.01580 -7.01580 -7.01533 -7.01533 -7.01511 -7.01448 -1.11986 -1.01411 -0.99111 -0.96459 -0.92361 -0.90638 -0.88303 -0.85821 -0.84224 -0.82412 -0.76623 -0.76547 -0.75237 -0.72829 -0.71356 -0.67972 -0.65969 -0.65676 -0.60066 -0.59555 -0.58778 -0.56267 -0.54282 -0.53254 -0.51709 -0.51220 -0.47874 -0.47475 -0.46711 -0.46664 -0.46015 -0.45455 -0.44183 -0.43192 -0.42635 -0.42253 -0.42120 -0.40316 -0.39779 -0.39595 -0.37509 -0.37398 -0.36625 -0.35385 -0.34901 -0.34676 -0.31758 -0.31106 -0.30517 -0.30362 -0.29346 -0.28189 -0.28015 -0.27914 -0.27042 -0.26764 -0.26729 -0.26561 -0.25982 -0.25229 -0.24873 -0.23495 -0.23304 -0.14846 -0.12869 -0.10980 -0.09214 -0.07489 -0.06034 -0.04459 -0.03616 -0.01465 -0.00847 0.03860 0.03927 0.05950 0.07126 0.07714 0.08856 0.09579 0.11192 0.11515 0.11972 0.12313 0.12954 0.14006 0.14418 0.15334 0.15637 0.15862 0.16926 0.17688 0.18547 0.19985 0.20010 0.21326 0.22454 0.22970 0.23441 0.23870 0.24477 0.24519 0.25890 0.26107 0.26696 0.26920 0.27559 0.29147 0.29770 0.29800 0.30508 0.30729 0.30982 0.31814 0.32565 0.33756 0.34427 0.34762 0.35328 0.36126 0.36391 0.36900 0.37228 0.37704 0.38209 0.39428 0.40321 0.41170 0.41851 0.42010 0.44161 0.44476 0.44848 0.47287 0.47513 0.48339 0.49590 0.50107 0.51533 0.52692 0.52994 0.53167 0.54411 0.55288 0.56523 0.56716 0.57251 0.58476 0.59662 0.59768 0.61855 0.62494 0.63019 0.63135 0.64305 0.64508 0.64953 0.66575 0.67445 0.68252 0.68496 0.69706 0.72189 0.72208 0.73314 0.73534 0.75401 0.75760 0.77614 0.77960 0.77974 0.79163 0.79711 0.81120 0.82784 0.84479 0.86214 0.86338 0.88293 0.90121 0.91208 0.93150 0.95219 0.95862 0.95972 0.98407 1.01097 1.03599 1.04242 1.05567 1.06187 1.07069 1.08285 1.09820 1.15136 1.17977 1.19609 1.25086 1.26832 1.28096 1.33054 1.34702 1.35918 1.39341 1.42635 1.43931 1.46006 1.53795 1.68052 1.73936 5.84891 5.85074 5.87386 5.88411 5.88424 5.89563 5.89737 5.89804 5.90892 8.61522 8.68318 8.74132 22.24571 22.35327 22.38603 22.40527 22.41025 22.51296 22.52128 22.52790 22.60484 22.60718 22.65433 22.73558 31.33212 31.41005 31.44292 31.46846 31.50440 31.51643 41.43810 41.51283 41.54409 217.49526 217.56044 217.62762 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 Cl Cl O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H 0.105792 0.155910 0.105963 -0.195680 -0.198176 -0.210090 -0.507857 -0.438875 0.043012 -0.097206 0.029581 0.019037 0.541374 -0.593724 0.428149 -0.338638 0.045623 -0.386640 0.275970 -0.171109 0.298186 0.080349 -0.775811 -0.741905 0.279937 0.308487 0.316383 0.289871 0.243710 0.333231 0.247913 0.253654 0.253583 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 21 22 23 24 Cl Cl Cl O O O N N N N N N C C C C C C C C C C C C 0.105792 0.155910 0.105963 -0.195680 -0.198176 -0.210090 -0.199371 -0.105644 0.043012 -0.097206 0.029581 0.019037 0.541374 -0.313788 0.428149 -0.022255 0.045623 -0.096768 0.275970 0.072601 0.298186 0.080349 -0.775811 0.013244 0.00000 4.75918617e-01 1.28517294e+00 1.64062272e-04 3.73288245e+02 2.32854380e+01 2.32981619e+02 2.82383469e-02 -8.49437544e-02 1.13672662e+02 -17.7286 -11.0881 -3.4093 -0.0019 -0.0016 -0.0012 3.9026 4.8554 26.3836 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 -17.7107 -9.9702 26.3822 35.0083 45.6672 52.7284 61.2295 82.7212 88.8775 91.3950 137.4258 167.7508 168.7315 185.0899 197.9531 209.7749 218.5297 218.8851 243.6519 250.6412 291.1737 299.8318 322.6837 335.2295 381.1979 401.1523 426.8152 465.2101 497.1930 509.7003 538.8625 559.3257 562.6496 594.0445 641.3914 646.1659 672.3755 681.7784 688.0840 705.1335 715.3858 729.6467 748.9128 765.9212 786.0191 790.2465 820.1812 832.2794 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